Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_APF_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-358.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= 360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 5-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01048 SCF Done: E(RAPF) = -1794.20944717 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01691 -24.77185 -24.76140 -19.19648 -14.46508 Alpha occ. eigenvalues -- -14.39724 -14.39458 -14.38011 -14.36636 -10.30841 Alpha occ. eigenvalues -- -10.30427 -10.30114 -10.29967 -10.27889 -10.27052 Alpha occ. eigenvalues -- -10.26624 -10.26581 -10.26250 -10.25962 -10.25815 Alpha occ. eigenvalues -- -10.25293 -10.24643 -10.24605 -10.24375 -10.24329 Alpha occ. eigenvalues -- -10.23652 -10.23552 -10.23388 -10.23321 -10.23006 Alpha occ. eigenvalues -- -10.20788 -8.03332 -5.97978 -5.97608 -5.97341 Alpha occ. eigenvalues -- -1.25566 -1.25078 -1.10869 -1.06386 -1.00806 Alpha occ. eigenvalues -- -0.93549 -0.93065 -0.90190 -0.89940 -0.86675 Alpha occ. eigenvalues -- -0.84681 -0.83413 -0.82080 -0.79671 -0.78608 Alpha occ. eigenvalues -- -0.77572 -0.75955 -0.75061 -0.69274 -0.67888 Alpha occ. eigenvalues -- -0.66226 -0.64977 -0.64474 -0.64313 -0.62224 Alpha occ. eigenvalues -- -0.61104 -0.60824 -0.57796 -0.57609 -0.55873 Alpha occ. eigenvalues -- -0.55328 -0.55107 -0.53685 -0.52992 -0.51500 Alpha occ. eigenvalues -- -0.50526 -0.49395 -0.49194 -0.48469 -0.47909 Alpha occ. eigenvalues -- -0.47526 -0.47208 -0.46155 -0.45647 -0.45433 Alpha occ. eigenvalues -- -0.44813 -0.44565 -0.44388 -0.43737 -0.43601 Alpha occ. eigenvalues -- -0.42856 -0.42047 -0.41668 -0.41065 -0.39554 Alpha occ. eigenvalues -- -0.39442 -0.39037 -0.38972 -0.38160 -0.37785 Alpha occ. eigenvalues -- -0.37342 -0.36922 -0.36588 -0.35693 -0.35206 Alpha occ. eigenvalues -- -0.34797 -0.34491 -0.31378 -0.31304 -0.30232 Alpha occ. eigenvalues -- -0.29776 -0.29615 -0.29405 -0.28333 -0.27695 Alpha occ. eigenvalues -- -0.27099 -0.25328 -0.24341 Alpha virt. eigenvalues -- -0.06790 -0.03635 -0.02339 -0.01806 -0.00350 Alpha virt. eigenvalues -- 0.00760 0.01211 0.02991 0.03133 0.05284 Alpha virt. eigenvalues -- 0.08150 0.08900 0.09976 0.10363 0.10791 Alpha virt. eigenvalues -- 0.12123 0.12740 0.13544 0.13683 0.14370 Alpha virt. eigenvalues -- 0.15181 0.15301 0.15622 0.16124 0.17073 Alpha virt. eigenvalues -- 0.17189 0.17375 0.17746 0.18137 0.18354 Alpha virt. eigenvalues -- 0.18703 0.19623 0.19890 0.20629 0.21444 Alpha virt. eigenvalues -- 0.22437 0.22822 0.23206 0.23712 0.24760 Alpha virt. eigenvalues -- 0.25039 0.25811 0.26557 0.26886 0.27917 Alpha virt. eigenvalues -- 0.28712 0.30085 0.30263 0.30928 0.31696 Alpha virt. eigenvalues -- 0.32729 0.33201 0.34028 0.34921 0.36515 Alpha virt. eigenvalues -- 0.37246 0.38864 0.39211 0.39907 0.40406 Alpha virt. eigenvalues -- 0.43262 0.43672 0.44718 0.46892 0.47933 Alpha virt. eigenvalues -- 0.48884 0.49471 0.50211 0.50732 0.51418 Alpha virt. eigenvalues -- 0.51845 0.52945 0.53308 0.53503 0.54062 Alpha virt. eigenvalues -- 0.54102 0.54876 0.55271 0.55851 0.56361 Alpha virt. eigenvalues -- 0.56785 0.57332 0.57657 0.58286 0.58450 Alpha virt. eigenvalues -- 0.58754 0.58924 0.59268 0.59903 0.59993 Alpha virt. eigenvalues -- 0.60186 0.60926 0.61246 0.62039 0.62470 Alpha virt. eigenvalues -- 0.63566 0.63858 0.65002 0.65506 0.65703 Alpha virt. eigenvalues -- 0.65878 0.66290 0.66758 0.67722 0.68649 Alpha virt. eigenvalues -- 0.70028 0.70300 0.70916 0.71911 0.72545 Alpha virt. eigenvalues -- 0.72701 0.73958 0.74414 0.75321 0.76730 Alpha virt. eigenvalues -- 0.77097 0.77725 0.78250 0.78628 0.78918 Alpha virt. eigenvalues -- 0.79525 0.79831 0.79955 0.80562 0.81591 Alpha virt. eigenvalues -- 0.82139 0.82360 0.82625 0.83061 0.84078 Alpha virt. eigenvalues -- 0.84189 0.84526 0.85065 0.85691 0.86428 Alpha virt. eigenvalues -- 0.86978 0.87255 0.88005 0.88296 0.88630 Alpha virt. eigenvalues -- 0.89237 0.89544 0.90352 0.90899 0.91889 Alpha virt. eigenvalues -- 0.92557 0.92708 0.93853 0.94256 0.94690 Alpha virt. eigenvalues -- 0.95574 0.96487 0.96689 0.97952 0.98713 Alpha virt. eigenvalues -- 1.00034 1.00710 1.01884 1.02132 1.02346 Alpha virt. eigenvalues -- 1.03435 1.05060 1.07027 1.08478 1.09972 Alpha virt. eigenvalues -- 1.10701 1.10902 1.11436 1.11938 1.13079 Alpha virt. eigenvalues -- 1.13849 1.14877 1.16545 1.17136 1.17950 Alpha virt. eigenvalues -- 1.18791 1.19859 1.20438 1.20953 1.22025 Alpha virt. eigenvalues -- 1.22669 1.23549 1.24820 1.26740 1.27423 Alpha virt. eigenvalues -- 1.28226 1.28984 1.29209 1.30793 1.31016 Alpha virt. eigenvalues -- 1.33078 1.33125 1.34605 1.34978 1.35811 Alpha virt. eigenvalues -- 1.36470 1.36759 1.37044 1.37581 1.37825 Alpha virt. eigenvalues -- 1.38465 1.39243 1.40330 1.40897 1.42167 Alpha virt. eigenvalues -- 1.43062 1.43157 1.44195 1.45720 1.46986 Alpha virt. eigenvalues -- 1.47217 1.48510 1.49405 1.50039 1.50227 Alpha virt. eigenvalues -- 1.51082 1.51862 1.52245 1.53835 1.54076 Alpha virt. eigenvalues -- 1.55271 1.57094 1.59397 1.60742 1.62630 Alpha virt. eigenvalues -- 1.63717 1.66305 1.67006 1.68169 1.69366 Alpha virt. eigenvalues -- 1.70181 1.73647 1.74842 1.75047 1.76002 Alpha virt. eigenvalues -- 1.76912 1.77235 1.78057 1.79016 1.79763 Alpha virt. eigenvalues -- 1.80129 1.80417 1.81688 1.81953 1.83032 Alpha virt. eigenvalues -- 1.83211 1.84157 1.85245 1.86116 1.86786 Alpha virt. eigenvalues -- 1.87374 1.88511 1.88774 1.89726 1.90728 Alpha virt. eigenvalues -- 1.91725 1.92111 1.92619 1.93224 1.93543 Alpha virt. eigenvalues -- 1.94229 1.94300 1.94827 1.95394 1.96263 Alpha virt. eigenvalues -- 1.96430 1.96933 1.97357 1.98233 1.98668 Alpha virt. eigenvalues -- 2.00529 2.00936 2.02343 2.03219 2.04807 Alpha virt. eigenvalues -- 2.05288 2.06364 2.06709 2.07254 2.07997 Alpha virt. eigenvalues -- 2.09491 2.10054 2.10506 2.11399 2.11566 Alpha virt. eigenvalues -- 2.12000 2.13591 2.14456 2.15474 2.15825 Alpha virt. eigenvalues -- 2.16778 2.18179 2.20915 2.22365 2.22729 Alpha virt. eigenvalues -- 2.23301 2.24276 2.25075 2.26652 2.26736 Alpha virt. eigenvalues -- 2.27586 2.28191 2.28856 2.29473 2.30196 Alpha virt. eigenvalues -- 2.30750 2.31927 2.32416 2.32932 2.33618 Alpha virt. eigenvalues -- 2.34882 2.35193 2.36183 2.36569 2.37354 Alpha virt. eigenvalues -- 2.39368 2.39677 2.40337 2.40438 2.41214 Alpha virt. eigenvalues -- 2.41593 2.43307 2.44459 2.44891 2.45930 Alpha virt. eigenvalues -- 2.47688 2.48819 2.49217 2.49895 2.50319 Alpha virt. eigenvalues -- 2.50904 2.51584 2.52187 2.53423 2.54184 Alpha virt. eigenvalues -- 2.55851 2.56932 2.57521 2.57907 2.58824 Alpha virt. eigenvalues -- 2.59165 2.60013 2.61468 2.62393 2.62959 Alpha virt. eigenvalues -- 2.63504 2.64596 2.65340 2.65674 2.65958 Alpha virt. eigenvalues -- 2.66437 2.68971 2.69156 2.70362 2.70674 Alpha virt. eigenvalues -- 2.72020 2.73410 2.74820 2.75687 2.75938 Alpha virt. eigenvalues -- 2.77760 2.78355 2.80119 2.81673 2.82398 Alpha virt. eigenvalues -- 2.83301 2.83494 2.84970 2.86912 2.88501 Alpha virt. eigenvalues -- 2.89777 2.91246 2.91918 2.93399 2.94724 Alpha virt. eigenvalues -- 2.96350 2.97481 3.02423 3.04268 3.05673 Alpha virt. eigenvalues -- 3.06309 3.07256 3.08508 3.09211 3.13341 Alpha virt. eigenvalues -- 3.14714 3.17851 3.18244 3.19818 3.21775 Alpha virt. eigenvalues -- 3.23810 3.25808 3.26841 3.30034 3.33838 Alpha virt. eigenvalues -- 3.36558 3.37092 3.39103 3.40204 3.46519 Alpha virt. eigenvalues -- 3.47839 3.48523 3.49066 3.50110 3.52042 Alpha virt. eigenvalues -- 3.53251 3.57506 3.59092 3.77839 3.79728 Alpha virt. eigenvalues -- 3.84253 3.96684 4.04006 4.06350 4.06675 Alpha virt. eigenvalues -- 4.10451 4.11829 4.13838 4.15771 4.16166 Alpha virt. eigenvalues -- 4.19176 4.23368 4.25509 4.27731 4.31740 Alpha virt. eigenvalues -- 4.34233 4.38648 4.41319 4.43331 4.44822 Alpha virt. eigenvalues -- 4.46113 4.48189 4.53966 4.64429 4.65110 Alpha virt. eigenvalues -- 4.69096 4.76551 4.87419 4.91692 5.32292 Alpha virt. eigenvalues -- 5.76481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.280770 -0.000066 0.000000 -0.000414 -0.000012 -0.000003 2 F -0.000066 9.099249 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.090622 0.000000 -0.000000 -0.000000 4 O -0.000414 0.000018 0.000000 8.236533 -0.002624 0.002990 5 N -0.000012 -0.000025 -0.000000 -0.002624 6.728221 0.289043 6 N -0.000003 -0.000001 -0.000000 0.002990 0.289043 6.797158 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.076219 -0.068160 8 N -0.081192 -0.000000 0.000000 -0.015513 -0.000028 -0.000033 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000335 -0.117823 0.468435 11 C 0.000000 0.000004 -0.000001 0.000820 0.379952 -0.106580 12 C 0.001335 -0.006620 0.000000 -0.059972 0.239244 -0.054564 13 C 0.001425 0.001778 -0.000032 0.230360 -0.051831 -0.002372 14 C -0.058209 -0.007308 0.000000 -0.048124 0.003984 -0.000012 15 C 0.000652 -0.000108 -0.000000 -0.005998 -0.000093 0.000000 16 C 0.309634 0.000263 -0.000000 -0.010338 0.000048 -0.000047 17 C 0.314337 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084345 0.000000 0.000000 0.000492 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003267 0.000000 0.000000 0.000083 -0.000000 -0.000004 21 C 0.000243 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000056 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000217 -0.060837 0.003602 -0.050957 -0.003829 0.000047 27 C 0.000003 0.002906 -0.038336 -0.008815 0.000855 0.000018 28 C 0.000000 -0.000060 0.286586 0.000759 -0.000011 0.000001 29 C 0.000000 0.002964 -0.043376 -0.000007 0.000011 0.000000 30 C -0.000001 -0.042654 0.003358 -0.000061 -0.000005 0.000000 31 C -0.000025 0.280266 0.000108 0.003010 -0.000939 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005404 -0.047867 33 H -0.000000 -0.000079 -0.000000 0.000027 -0.041630 0.003081 34 H 0.000993 0.000002 0.000000 0.284481 -0.000762 0.003051 35 H -0.002001 0.015903 -0.000000 0.003453 0.000000 -0.000002 36 H -0.027986 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000056 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000042 -0.000000 0.000000 0.000109 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000758 0.015803 -0.000030 0.000005 42 H -0.000000 -0.000018 -0.000949 0.000000 0.000000 -0.000000 43 H 0.000000 0.000042 -0.000018 0.000000 0.000000 0.000000 44 H 0.000118 0.014578 -0.000000 0.003260 -0.032216 0.002857 45 H -0.001005 0.000122 -0.000000 -0.002022 -0.034549 0.005249 46 H 0.000113 -0.000005 0.000000 0.011881 -0.000002 -0.000000 47 H 0.002564 -0.000002 0.000000 0.000161 0.000001 -0.000000 48 H -0.000238 0.000055 -0.000000 0.000042 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081192 -0.000000 -0.000000 0.000000 0.001335 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006620 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.015513 0.000000 0.000335 0.000820 -0.059972 5 N -0.076219 -0.000028 -0.000000 -0.117823 0.379952 0.239244 6 N -0.068160 -0.000033 -0.000000 0.468435 -0.106580 -0.054564 7 N 6.770570 0.000000 0.000000 0.452957 0.506613 0.005896 8 N 0.000000 6.966064 -0.000000 0.000001 -0.000003 -0.005385 9 N 0.000000 -0.000000 6.744601 -0.000000 -0.000000 0.000000 10 C 0.452957 0.000001 -0.000000 4.722499 -0.127330 0.008853 11 C 0.506613 -0.000003 -0.000000 -0.127330 4.710028 -0.037711 12 C 0.005896 -0.005385 0.000000 0.008853 -0.037711 5.090434 13 C 0.000007 -0.002947 0.000000 0.000244 -0.003967 0.333093 14 C 0.000000 -0.061370 0.000000 0.000006 0.000116 -0.070485 15 C 0.000000 -0.004902 -0.000000 -0.000000 -0.000000 0.005180 16 C -0.000000 0.402675 0.000000 0.000001 -0.000010 -0.008165 17 C 0.000000 -0.102819 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000761 0.000184 0.004761 -0.003129 -0.003413 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000073 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000003 -0.000010 42 H -0.004852 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510416 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517730 -0.019758 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019758 0.513330 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542427 -0.026481 -0.025327 47 H -0.000000 -0.000001 -0.000003 -0.026481 0.545651 -0.025644 48 H -0.000001 -0.000006 -0.000003 -0.025327 -0.025644 0.542614 Mulliken charges: 1 1 S 0.340197 2 F -0.300353 3 F -0.300808 4 O -0.589569 5 N -0.284134 6 N -0.292276 7 N -0.520435 8 N -0.527072 9 N -0.538218 10 C 0.182139 11 C 0.273673 12 C -0.117475 13 C 0.240053 14 C -0.168649 15 C -0.378550 16 C 0.058605 17 C -0.394874 18 C 0.266589 19 C 0.283575 20 C 0.061650 21 C -0.155913 22 C -0.116201 23 C 0.039853 24 C -0.112713 25 C -0.145817 26 C -0.043981 27 C -0.188482 28 C 0.356165 29 C -0.188528 30 C -0.181763 31 C 0.331177 32 H 0.162638 33 H 0.188605 34 H 0.351263 35 H 0.170829 36 H 0.208780 37 H 0.163500 38 H 0.175002 39 H 0.174138 40 H 0.168859 41 H 0.176771 42 H 0.172024 43 H 0.175198 44 H 0.183335 45 H 0.183565 46 H 0.153833 47 H 0.151328 48 H 0.152470 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340197 2 F -0.300353 3 F -0.300808 4 O -0.238306 5 N -0.284134 6 N -0.292276 7 N -0.520435 8 N -0.527072 9 N -0.538218 10 C 0.344777 11 C 0.462278 12 C 0.249425 13 C 0.240053 14 C 0.002180 15 C 0.079081 16 C 0.058605 17 C -0.186094 18 C 0.266589 19 C 0.283575 20 C 0.061650 21 C 0.007587 22 C 0.058801 23 C 0.039853 24 C 0.061425 25 C 0.023043 26 C -0.043981 27 C -0.011711 28 C 0.356165 29 C -0.016504 30 C -0.006566 31 C 0.331177 Electronic spatial extent (au): = 99931.6832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0667 Y= 0.9546 Z= -3.2918 Tot= 11.5853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4680 YY= -188.4300 ZZ= -231.1083 XY= -90.5656 XZ= -84.3552 YZ= -7.2421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5341 YY= 17.5721 ZZ= -25.1062 XY= -90.5656 XZ= -84.3552 YZ= -7.2421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.4902 YYY= -4966.6890 ZZZ= -3861.4625 XYY= -942.7373 XXY= -1657.0717 XXZ= -1195.7210 XZZ= -944.9996 YZZ= -1539.7630 YYZ= -1189.6146 XYZ= -526.9201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4045.5871 YYYY= -91369.9514 ZZZZ= -58232.2748 XXXY= -2148.3184 XXXZ= -2764.1796 YYYX= -11061.4286 YYYZ= -26844.9902 ZZZX= -11856.6008 ZZZY= -23607.7608 XXYY= -15930.3784 XXZZ= -10718.1451 YYZZ= -21405.7429 XXYZ= -8349.5080 YYXZ= -4713.3647 ZZXY= -5093.1115 N-N= 3.119521604711D+03 E-N=-1.043898853538D+04 KE= 1.781270168300D+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 0.001048563 -0.000626538 0.000616328 2 9 0.001577741 -0.000503174 -0.000739455 3 9 0.003003575 -0.000911038 -0.001592255 4 8 0.003521972 0.000161505 0.000825812 5 7 0.001215481 0.001976000 -0.002052635 6 7 0.000804981 0.001451176 -0.001339182 7 7 0.002766030 0.000082398 0.001295367 8 7 0.002321999 0.000106444 -0.000648062 9 7 0.001198101 -0.000643731 0.001010568 10 6 0.002838870 0.000113393 0.001931591 11 6 -0.005368995 -0.002723803 -0.000429111 12 6 -0.002880681 -0.000976699 -0.000228800 13 6 -0.002354667 0.000665111 -0.000965370 14 6 -0.000063759 0.000509734 0.000079941 15 6 0.000251197 0.000204096 -0.000151671 16 6 -0.001934268 0.000508270 0.000365027 17 6 -0.000234597 0.000026479 -0.000181777 18 6 -0.000442009 0.000317627 -0.000113929 19 6 -0.001836459 0.001059684 -0.001723986 20 6 -0.000471832 0.000056663 -0.000357628 21 6 -0.000848840 0.000574830 0.000986820 22 6 -0.000211597 -0.000058643 0.001587903 23 6 -0.000187161 0.000099748 -0.000083281 24 6 0.001702665 -0.000616473 -0.000859570 25 6 0.000597463 -0.000107678 -0.000338279 26 6 -0.000157420 0.000242619 0.000531407 27 6 0.000610500 0.000197143 -0.000384371 28 6 -0.003570919 0.001011908 0.002077974 29 6 0.000515229 -0.000117809 -0.000372317 30 6 -0.000187113 0.000044098 0.000025209 31 6 -0.001245577 0.000418582 0.000594276 32 1 0.000391588 0.000024912 0.000274456 33 1 -0.000327917 -0.000100668 0.000386057 34 1 -0.001714335 -0.001629487 0.000665017 35 1 0.000396796 -0.000389596 0.000186063 36 1 -0.000414876 0.000188030 0.000087868 37 1 0.000230279 -0.000374364 0.000168066 38 1 -0.000580159 0.000247687 -0.000143952 39 1 -0.000138027 0.000032608 -0.000491554 40 1 0.000378952 -0.000318476 0.000073608 41 1 -0.000010553 -0.000253769 -0.000464381 42 1 -0.000384136 0.000164188 -0.000072713 43 1 0.000229734 -0.000013129 -0.000219778 44 1 0.000535099 -0.000231116 0.000539638 45 1 -0.000490431 0.000222999 -0.000388683 46 1 -0.000026552 -0.000440918 0.000065974 47 1 0.000203236 0.000377893 0.000027346 48 1 -0.000257170 -0.000048716 -0.000059571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005368995 RMS 0.001121364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741718 RMS 0.000724701 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00313 0.00438 0.00715 Eigenvalues --- 0.01137 0.01168 0.01249 0.01435 0.01690 Eigenvalues --- 0.01690 0.01695 0.01697 0.01705 0.01791 Eigenvalues --- 0.01992 0.02067 0.02069 0.02131 0.02139 Eigenvalues --- 0.02156 0.02173 0.02174 0.02174 0.02198 Eigenvalues --- 0.02204 0.02209 0.02210 0.02229 0.02233 Eigenvalues --- 0.02245 0.02256 0.02261 0.02262 0.02346 Eigenvalues --- 0.02456 0.02511 0.02544 0.04006 0.04210 Eigenvalues --- 0.04667 0.05035 0.05391 0.05572 0.05627 Eigenvalues --- 0.05826 0.05959 0.07242 0.09592 0.12886 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16248 Eigenvalues --- 0.16659 0.17327 0.17829 0.22000 0.22025 Eigenvalues --- 0.22381 0.22965 0.23133 0.23500 0.23681 Eigenvalues --- 0.23975 0.24000 0.24602 0.24976 0.24995 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26256 0.27249 0.29035 Eigenvalues --- 0.29909 0.30741 0.31975 0.33274 0.34331 Eigenvalues --- 0.34424 0.34494 0.34573 0.34573 0.34601 Eigenvalues --- 0.35334 0.35412 0.35416 0.35449 0.35485 Eigenvalues --- 0.35496 0.35660 0.35786 0.35825 0.35834 Eigenvalues --- 0.35955 0.39318 0.40964 0.41618 0.42324 Eigenvalues --- 0.42766 0.43083 0.45344 0.45373 0.45667 Eigenvalues --- 0.46624 0.46633 0.46882 0.46939 0.47438 Eigenvalues --- 0.47685 0.48006 0.48087 0.48830 0.51868 Eigenvalues --- 0.52544 0.53617 0.54215 0.57200 0.58363 Eigenvalues --- 0.61690 0.63538 1.26196 RFO step: Lambda=-8.18134770D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05518339 RMS(Int)= 0.00062644 Iteration 2 RMS(Cart)= 0.00107730 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00055 0.00000 -0.00180 -0.00180 3.28813 R2 3.24315 -0.00090 0.00000 -0.00280 -0.00280 3.24035 R3 2.56382 -0.00180 0.00000 -0.00335 -0.00335 2.56047 R4 2.53228 0.00350 0.00000 0.00612 0.00612 2.53840 R5 2.64509 0.00256 0.00000 0.00560 0.00560 2.65069 R6 1.84082 0.00146 0.00000 0.00277 0.00277 1.84359 R7 2.55084 0.00180 0.00000 0.00294 0.00294 2.55378 R8 2.54926 -0.00291 0.00000 -0.00549 -0.00549 2.54377 R9 2.72490 0.00241 0.00000 0.00613 0.00613 2.73103 R10 2.49683 0.00034 0.00000 0.00060 0.00061 2.49743 R11 2.56605 0.00025 0.00000 0.00080 0.00080 2.56686 R12 2.49086 0.00474 0.00000 0.00773 0.00773 2.49859 R13 2.46268 0.00089 0.00000 0.00141 0.00141 2.46409 R14 2.60429 0.00047 0.00000 0.00105 0.00105 2.60534 R15 2.19673 0.00169 0.00000 0.00134 0.00134 2.19808 R16 2.04355 0.00048 0.00000 0.00133 0.00133 2.04488 R17 2.04342 -0.00015 0.00000 -0.00041 -0.00041 2.04302 R18 2.93810 -0.00013 0.00000 -0.00046 -0.00046 2.93764 R19 2.06374 -0.00069 0.00000 -0.00198 -0.00198 2.06176 R20 2.06327 -0.00036 0.00000 -0.00103 -0.00103 2.06225 R21 2.96117 -0.00094 0.00000 -0.00357 -0.00357 2.95760 R22 2.88145 0.00070 0.00000 0.00232 0.00232 2.88377 R23 2.89930 -0.00001 0.00000 -0.00002 -0.00002 2.89928 R24 2.84190 -0.00019 0.00000 -0.00061 -0.00061 2.84129 R25 2.06775 -0.00058 0.00000 -0.00167 -0.00167 2.06607 R26 2.06373 0.00023 0.00000 0.00066 0.00066 2.06439 R27 2.06620 -0.00037 0.00000 -0.00108 -0.00108 2.06512 R28 2.06504 0.00004 0.00000 0.00013 0.00013 2.06517 R29 2.59217 0.00027 0.00000 0.00053 0.00052 2.59269 R30 2.04152 0.00025 0.00000 0.00069 0.00069 2.04221 R31 2.77717 -0.00019 0.00000 -0.00054 -0.00054 2.77663 R32 2.70264 -0.00104 0.00000 -0.00253 -0.00253 2.70011 R33 2.64943 0.00116 0.00000 0.00255 0.00255 2.65198 R34 2.64825 0.00137 0.00000 0.00301 0.00301 2.65126 R35 2.61752 -0.00019 0.00000 -0.00038 -0.00038 2.61714 R36 2.05135 -0.00028 0.00000 -0.00078 -0.00078 2.05057 R37 2.64930 0.00116 0.00000 0.00257 0.00257 2.65187 R38 2.05005 -0.00005 0.00000 -0.00014 -0.00014 2.04991 R39 2.64748 0.00096 0.00000 0.00212 0.00212 2.64960 R40 2.61949 -0.00032 0.00000 -0.00068 -0.00068 2.61881 R41 2.05012 0.00005 0.00000 0.00015 0.00015 2.05026 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00069 0.00000 0.00152 0.00152 2.63869 R44 2.63889 0.00010 0.00000 0.00025 0.00025 2.63914 R45 2.62125 -0.00012 0.00000 -0.00026 -0.00026 2.62099 R46 2.04616 -0.00006 0.00000 -0.00017 -0.00017 2.04600 R47 2.62090 -0.00011 0.00000 -0.00027 -0.00027 2.62063 R48 2.62902 -0.00015 0.00000 -0.00034 -0.00034 2.62868 R49 2.04878 0.00008 0.00000 0.00022 0.00022 2.04899 R50 2.61794 0.00029 0.00000 0.00062 0.00062 2.61856 R51 2.04952 -0.00009 0.00000 -0.00026 -0.00026 2.04926 A1 1.56245 0.00031 0.00000 0.00072 0.00073 1.56318 A2 1.86617 -0.00157 0.00000 -0.00978 -0.00978 1.85639 A3 1.91329 -0.00054 0.00000 -0.00299 -0.00299 1.91030 A4 2.10048 0.00180 0.00000 0.00759 0.00760 2.10807 A5 2.26858 -0.00126 0.00000 -0.00460 -0.00459 2.26398 A6 1.78406 0.00237 0.00000 0.00889 0.00889 1.79295 A7 1.78362 0.00098 0.00000 0.00576 0.00575 1.78938 A8 1.96268 -0.00108 0.00000 -0.00381 -0.00380 1.95887 A9 2.01459 -0.00246 0.00000 -0.01014 -0.01014 2.00445 A10 2.11988 0.00121 0.00000 0.00495 0.00495 2.12484 A11 2.14869 0.00125 0.00000 0.00520 0.00520 2.15388 A12 1.92920 -0.00036 0.00000 -0.00150 -0.00151 1.92769 A13 2.14614 -0.00023 0.00000 -0.00179 -0.00179 2.14435 A14 2.20783 0.00059 0.00000 0.00326 0.00326 2.21109 A15 1.96903 -0.00100 0.00000 -0.00413 -0.00413 1.96489 A16 1.90734 -0.00014 0.00000 -0.00396 -0.00396 1.90338 A17 1.85098 0.00078 0.00000 0.00723 0.00724 1.85822 A18 1.92429 0.00067 0.00000 0.00269 0.00268 1.92697 A19 1.91268 0.00007 0.00000 0.00144 0.00144 1.91413 A20 1.89705 -0.00039 0.00000 -0.00319 -0.00318 1.89386 A21 1.92286 0.00008 0.00000 -0.00316 -0.00321 1.91964 A22 1.92479 -0.00077 0.00000 -0.00822 -0.00827 1.91652 A23 1.86721 0.00054 0.00000 0.00787 0.00789 1.87510 A24 1.91051 -0.00019 0.00000 -0.00419 -0.00422 1.90628 A25 1.91273 -0.00034 0.00000 0.00076 0.00077 1.91350 A26 1.92542 0.00070 0.00000 0.00725 0.00726 1.93269 A27 1.94337 0.00053 0.00000 0.00116 0.00114 1.94451 A28 1.93001 -0.00149 0.00000 -0.01160 -0.01159 1.91842 A29 1.88430 0.00046 0.00000 0.00562 0.00563 1.88993 A30 1.91188 0.00061 0.00000 0.00106 0.00104 1.91292 A31 1.90423 -0.00046 0.00000 0.00060 0.00059 1.90482 A32 1.88889 0.00034 0.00000 0.00343 0.00344 1.89233 A33 1.91977 0.00046 0.00000 0.00376 0.00376 1.92353 A34 1.93030 -0.00046 0.00000 -0.00415 -0.00415 1.92615 A35 1.93003 0.00011 0.00000 0.00107 0.00106 1.93110 A36 1.89840 -0.00008 0.00000 -0.00126 -0.00126 1.89714 A37 1.89357 -0.00002 0.00000 0.00234 0.00233 1.89590 A38 1.89092 -0.00001 0.00000 -0.00175 -0.00176 1.88916 A39 1.98123 0.00040 0.00000 0.00182 0.00181 1.98304 A40 2.13488 0.00111 0.00000 0.00445 0.00442 2.13930 A41 2.16682 -0.00151 0.00000 -0.00601 -0.00603 2.16079 A42 1.92858 -0.00017 0.00000 -0.00104 -0.00104 1.92754 A43 2.10936 -0.00029 0.00000 -0.00181 -0.00181 2.10755 A44 2.24486 0.00047 0.00000 0.00297 0.00297 2.24783 A45 1.98976 0.00054 0.00000 0.00231 0.00231 1.99207 A46 2.08812 -0.00022 0.00000 -0.00094 -0.00094 2.08717 A47 2.20517 -0.00032 0.00000 -0.00132 -0.00132 2.20385 A48 2.11742 -0.00040 0.00000 -0.00166 -0.00166 2.11576 A49 2.09288 -0.00012 0.00000 -0.00054 -0.00054 2.09234 A50 2.07288 0.00052 0.00000 0.00220 0.00220 2.07508 A51 2.10968 -0.00033 0.00000 -0.00129 -0.00129 2.10839 A52 2.09592 0.00050 0.00000 0.00274 0.00274 2.09865 A53 2.07737 -0.00017 0.00000 -0.00138 -0.00138 2.07598 A54 2.09280 -0.00058 0.00000 -0.00244 -0.00244 2.09036 A55 2.10224 -0.00037 0.00000 -0.00287 -0.00287 2.09937 A56 2.08810 0.00095 0.00000 0.00531 0.00531 2.09341 A57 2.09549 -0.00043 0.00000 -0.00180 -0.00180 2.09369 A58 2.09905 -0.00081 0.00000 -0.00333 -0.00333 2.09572 A59 2.08864 0.00124 0.00000 0.00513 0.00513 2.09377 A60 2.09396 -0.00089 0.00000 -0.00388 -0.00388 2.09008 A61 2.08830 0.00096 0.00000 0.00514 0.00514 2.09343 A62 2.10092 -0.00007 0.00000 -0.00126 -0.00126 2.09966 A63 2.10833 0.00004 0.00000 0.00029 0.00029 2.10861 A64 2.07924 0.00048 0.00000 0.00296 0.00296 2.08220 A65 2.09559 -0.00052 0.00000 -0.00326 -0.00326 2.09234 A66 2.09785 0.00086 0.00000 0.00336 0.00336 2.10121 A67 2.14187 -0.00025 0.00000 -0.00108 -0.00108 2.14079 A68 2.04331 -0.00060 0.00000 -0.00224 -0.00224 2.04107 A69 2.09565 0.00003 0.00000 0.00021 0.00020 2.09585 A70 2.08370 0.00038 0.00000 0.00236 0.00235 2.08604 A71 2.10382 -0.00041 0.00000 -0.00252 -0.00253 2.10129 A72 2.07330 -0.00059 0.00000 -0.00233 -0.00233 2.07097 A73 2.07598 0.00013 0.00000 0.00054 0.00054 2.07652 A74 2.13390 0.00046 0.00000 0.00179 0.00179 2.13569 A75 2.06467 -0.00034 0.00000 -0.00166 -0.00166 2.06302 A76 2.09623 0.00059 0.00000 0.00346 0.00346 2.09969 A77 2.12229 -0.00025 0.00000 -0.00181 -0.00181 2.12048 A78 2.08201 0.00008 0.00000 0.00033 0.00033 2.08234 A79 2.12203 -0.00035 0.00000 -0.00209 -0.00209 2.11994 A80 2.07914 0.00027 0.00000 0.00176 0.00176 2.08091 A81 2.08501 -0.00045 0.00000 -0.00183 -0.00183 2.08317 A82 2.05134 0.00008 0.00000 0.00025 0.00025 2.05159 A83 2.14683 0.00037 0.00000 0.00158 0.00158 2.14841 A84 3.13970 0.00012 0.00000 0.00653 0.00653 3.14623 A85 3.14462 -0.00014 0.00000 -0.00814 -0.00814 3.13648 D1 -0.00051 -0.00003 0.00000 -0.00301 -0.00302 -0.00353 D2 3.11788 0.00011 0.00000 0.00886 0.00891 3.12679 D3 0.00734 0.00003 0.00000 0.00198 0.00198 0.00932 D4 -3.10684 -0.00008 0.00000 -0.00259 -0.00258 -3.10942 D5 1.18463 0.00083 0.00000 0.05346 0.05348 1.23810 D6 -0.92626 0.00152 0.00000 0.06610 0.06607 -0.86019 D7 -3.02059 0.00079 0.00000 0.05726 0.05727 -2.96332 D8 0.00424 -0.00001 0.00000 -0.00062 -0.00062 0.00362 D9 3.10604 -0.00004 0.00000 -0.00047 -0.00048 3.10556 D10 -0.00625 0.00007 0.00000 0.00271 0.00271 -0.00354 D11 3.14138 0.00018 0.00000 0.00626 0.00625 -3.13556 D12 -3.10303 0.00002 0.00000 0.00218 0.00218 -3.10085 D13 0.04460 0.00012 0.00000 0.00573 0.00572 0.05032 D14 -1.59524 0.00017 0.00000 0.00989 0.00989 -1.58535 D15 2.54066 0.00009 0.00000 0.01217 0.01216 2.55283 D16 0.49863 0.00019 0.00000 0.01399 0.01400 0.51263 D17 1.49743 0.00017 0.00000 0.01020 0.01020 1.50763 D18 -0.64985 0.00009 0.00000 0.01248 0.01247 -0.63737 D19 -2.69188 0.00019 0.00000 0.01431 0.01431 -2.67758 D20 -0.00104 -0.00005 0.00000 -0.00162 -0.00162 -0.00266 D21 3.13275 -0.00001 0.00000 -0.00035 -0.00035 3.13240 D22 -0.00254 0.00009 0.00000 0.00318 0.00317 0.00063 D23 -3.13618 0.00005 0.00000 0.00188 0.00188 -3.13430 D24 0.00514 -0.00009 0.00000 -0.00337 -0.00338 0.00176 D25 3.14044 -0.00020 0.00000 -0.00709 -0.00711 3.13333 D26 -0.00654 0.00003 0.00000 0.00318 0.00318 -0.00335 D27 -3.12443 -0.00015 0.00000 -0.00911 -0.00908 -3.13351 D28 0.01252 -0.00000 0.00000 -0.00162 -0.00161 0.01091 D29 3.13718 0.00004 0.00000 0.00120 0.00121 3.13838 D30 0.87210 0.00093 0.00000 0.06310 0.06311 0.93521 D31 2.99152 -0.00010 0.00000 0.04816 0.04816 3.03968 D32 -1.17788 0.00043 0.00000 0.05494 0.05494 -1.12294 D33 3.00990 0.00055 0.00000 0.05704 0.05704 3.06694 D34 -1.15386 -0.00049 0.00000 0.04209 0.04209 -1.11177 D35 0.95993 0.00005 0.00000 0.04887 0.04887 1.00880 D36 -1.18590 0.00053 0.00000 0.05567 0.05567 -1.13022 D37 0.93352 -0.00050 0.00000 0.04073 0.04073 0.97425 D38 3.04731 0.00003 0.00000 0.04751 0.04751 3.09482 D39 -1.03546 -0.00046 0.00000 -0.02081 -0.02079 -1.05625 D40 1.09441 -0.00034 0.00000 -0.02673 -0.02670 1.06770 D41 -3.12537 -0.00051 0.00000 -0.02581 -0.02580 3.13202 D42 3.12948 0.00007 0.00000 -0.00890 -0.00892 3.12056 D43 -1.02384 0.00018 0.00000 -0.01483 -0.01484 -1.03868 D44 1.03957 0.00002 0.00000 -0.01391 -0.01393 1.02563 D45 1.02339 0.00017 0.00000 -0.01173 -0.01174 1.01166 D46 -3.12993 0.00028 0.00000 -0.01765 -0.01765 3.13560 D47 -1.06652 0.00012 0.00000 -0.01673 -0.01675 -1.08327 D48 -0.02646 0.00001 0.00000 0.02576 0.02578 -0.00068 D49 3.13485 -0.00003 0.00000 0.02320 0.02321 -3.12513 D50 2.05804 0.00022 0.00000 0.02697 0.02697 2.08501 D51 -1.06383 0.00019 0.00000 0.02440 0.02439 -1.03944 D52 -2.12039 0.00022 0.00000 0.02684 0.02683 -2.09356 D53 1.04093 0.00018 0.00000 0.02427 0.02425 1.06518 D54 0.99931 -0.00040 0.00000 0.00123 0.00123 1.00054 D55 3.09667 -0.00050 0.00000 -0.00057 -0.00058 3.09609 D56 -1.09185 -0.00074 0.00000 -0.00477 -0.00477 -1.09663 D57 -1.14101 0.00070 0.00000 0.01441 0.01441 -1.12660 D58 0.95634 0.00060 0.00000 0.01261 0.01261 0.96895 D59 3.05101 0.00036 0.00000 0.00841 0.00841 3.05942 D60 3.07737 0.00021 0.00000 0.00928 0.00928 3.08665 D61 -1.10847 0.00010 0.00000 0.00748 0.00748 -1.10099 D62 0.98620 -0.00013 0.00000 0.00328 0.00328 0.98948 D63 2.35453 0.00009 0.00000 0.02655 0.02654 2.38107 D64 -0.81278 0.00027 0.00000 0.03983 0.03982 -0.77295 D65 -1.78041 0.00019 0.00000 0.02097 0.02098 -1.75942 D66 1.33547 0.00037 0.00000 0.03426 0.03426 1.36974 D67 0.29392 0.00018 0.00000 0.02432 0.02432 0.31824 D68 -2.87338 0.00036 0.00000 0.03760 0.03760 -2.83578 D69 -0.01264 -0.00002 0.00000 -0.00070 -0.00070 -0.01335 D70 -3.13596 -0.00007 0.00000 -0.00375 -0.00375 -3.13971 D71 3.09882 0.00007 0.00000 0.00422 0.00423 3.10305 D72 -0.02449 0.00003 0.00000 0.00117 0.00118 -0.02331 D73 2.85707 0.00000 0.00000 0.00123 0.00123 2.85830 D74 -0.28821 0.00004 0.00000 0.00349 0.00350 -0.28471 D75 -0.30373 0.00006 0.00000 0.00446 0.00446 -0.29927 D76 2.83417 0.00010 0.00000 0.00673 0.00673 2.84090 D77 3.12519 0.00006 0.00000 0.00311 0.00311 3.12830 D78 -0.03912 0.00014 0.00000 0.00667 0.00667 -0.03245 D79 -0.01275 0.00002 0.00000 0.00088 0.00087 -0.01188 D80 3.10612 0.00010 0.00000 0.00443 0.00443 3.11056 D81 -3.12825 -0.00007 0.00000 -0.00346 -0.00346 -3.13171 D82 0.00643 -0.00010 0.00000 -0.00480 -0.00480 0.00163 D83 0.00974 -0.00003 0.00000 -0.00126 -0.00126 0.00849 D84 -3.13876 -0.00006 0.00000 -0.00259 -0.00259 -3.14135 D85 0.00640 0.00001 0.00000 0.00053 0.00052 0.00692 D86 3.13742 0.00004 0.00000 0.00152 0.00151 3.13893 D87 -3.11272 -0.00007 0.00000 -0.00305 -0.00304 -3.11576 D88 0.01831 -0.00005 0.00000 -0.00206 -0.00206 0.01625 D89 3.14157 -0.00003 0.00000 -0.00146 -0.00146 3.14010 D90 0.00312 -0.00003 0.00000 -0.00156 -0.00156 0.00156 D91 0.01045 -0.00005 0.00000 -0.00240 -0.00240 0.00806 D92 -3.12799 -0.00005 0.00000 -0.00250 -0.00250 -3.13049 D93 3.13867 0.00002 0.00000 0.00108 0.00108 3.13975 D94 -0.00060 0.00006 0.00000 0.00275 0.00276 0.00216 D95 -0.00608 0.00003 0.00000 0.00119 0.00119 -0.00490 D96 3.13784 0.00006 0.00000 0.00286 0.00286 3.14070 D97 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D98 -3.13505 0.00003 0.00000 0.00155 0.00155 -3.13350 D99 3.13881 -0.00003 0.00000 -0.00144 -0.00144 3.13737 D100 0.00419 -0.00000 0.00000 -0.00012 -0.00012 0.00407 D101 -3.12465 -0.00004 0.00000 -0.00228 -0.00229 -3.12693 D102 0.00978 0.00013 0.00000 0.00495 0.00495 0.01473 D103 -0.00169 -0.00000 0.00000 0.00015 0.00015 -0.00153 D104 3.13274 0.00016 0.00000 0.00738 0.00739 3.14013 D105 -0.01481 0.00009 0.00000 0.00413 0.00413 -0.01068 D106 3.12358 0.00005 0.00000 0.00223 0.00223 3.12582 D107 -3.13726 0.00004 0.00000 0.00158 0.00158 -3.13568 D108 0.00113 -0.00000 0.00000 -0.00032 -0.00032 0.00082 D109 -3.14030 -0.00002 0.00000 -0.00103 -0.00103 -3.14133 D110 0.00112 0.00000 0.00000 0.00005 0.00005 0.00117 D111 0.00855 -0.00019 0.00000 -0.00836 -0.00835 0.00019 D112 -3.13322 -0.00016 0.00000 -0.00728 -0.00728 -3.14049 D113 3.14153 0.00003 0.00000 0.00099 0.00099 -3.14067 D114 -0.00172 0.00004 0.00000 0.00182 0.00182 0.00010 D115 0.00011 -0.00000 0.00000 -0.00009 -0.00009 0.00002 D116 3.14004 0.00002 0.00000 0.00074 0.00074 3.14078 D117 -0.00069 -0.00000 0.00000 -0.00006 -0.00007 -0.00075 D118 -3.14108 -0.00002 0.00000 -0.00065 -0.00065 3.14146 D119 -3.14060 -0.00002 0.00000 -0.00091 -0.00091 -3.14151 D120 0.00220 -0.00003 0.00000 -0.00150 -0.00149 0.00071 D121 3.13851 -0.00004 0.00000 -0.00159 -0.00159 3.13692 D122 0.00006 0.00000 0.00000 0.00028 0.00028 0.00033 D123 -0.00426 -0.00002 0.00000 -0.00102 -0.00102 -0.00528 D124 3.14047 0.00002 0.00000 0.00084 0.00084 3.14132 Item Value Threshold Converged? Maximum Force 0.004742 0.000002 NO RMS Force 0.000725 0.000001 NO Maximum Displacement 0.219602 0.000006 NO RMS Displacement 0.055204 0.000004 NO Predicted change in Energy=-4.297952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987668 7.929856 6.678285 2 9 0 -1.973441 10.866205 2.809721 3 9 0 2.380107 9.340757 -0.040678 4 8 0 1.048302 8.391425 4.474988 5 7 0 1.100613 11.170662 5.111654 6 7 0 2.094182 10.896122 5.985572 7 7 0 2.714287 12.558480 4.588343 8 7 0 -0.496846 7.380866 6.477249 9 7 0 3.810408 4.294425 11.965539 10 6 0 3.036581 11.753242 5.633694 11 6 0 1.489852 12.160806 4.286970 12 6 0 -0.127445 10.408884 5.124764 13 6 0 -0.075591 9.176600 4.178535 14 6 0 -1.378379 8.329330 4.364022 15 6 0 -1.393184 7.112817 3.429280 16 6 0 -1.491931 7.870222 5.791248 17 6 0 -2.194213 7.247217 8.036481 18 6 0 -0.869162 7.027302 7.756758 19 6 0 3.012954 4.758341 11.257149 20 6 0 0.128472 6.453401 8.670156 21 6 0 -0.101258 6.392794 10.053265 22 6 0 0.838485 5.835766 10.904519 23 6 0 2.039795 5.332244 10.382410 24 6 0 2.285336 5.396205 9.003452 25 6 0 1.335895 5.952228 8.160912 26 6 0 0.062671 9.645546 2.732948 27 6 0 1.172900 9.272835 1.972537 28 6 0 1.300726 9.716973 0.664835 29 6 0 0.356041 10.534411 0.062743 30 6 0 -0.754798 10.915141 0.808438 31 6 0 -0.880377 10.469231 2.114389 32 1 0 3.984753 11.801720 6.152900 33 1 0 0.856644 12.555758 3.504746 34 1 0 0.868261 7.967414 5.334968 35 1 0 -2.237235 8.966530 4.136678 36 1 0 -2.740055 7.028826 8.943266 37 1 0 -1.014874 6.800018 10.473922 38 1 0 0.653302 5.795484 11.972600 39 1 0 3.214580 5.007570 8.600227 40 1 0 1.520362 5.995923 7.093389 41 1 0 1.930650 8.636052 2.411342 42 1 0 0.490036 10.862693 -0.961924 43 1 0 -1.525628 11.553076 0.390315 44 1 0 -0.955921 11.063989 4.851220 45 1 0 -0.274076 10.076070 6.153674 46 1 0 -0.511260 6.492160 3.603627 47 1 0 -2.286874 6.508991 3.605225 48 1 0 -1.395337 7.430403 2.383604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961511 0.000000 3 F 8.714821 5.422651 0.000000 4 O 4.621322 4.246008 4.802725 0.000000 5 N 5.447128 3.852454 5.615352 2.851709 0.000000 6 N 5.924845 5.160667 6.230297 3.106323 1.351401 7 N 7.635725 5.291699 5.647411 4.489176 2.191765 8 N 2.558515 5.270548 7.389276 2.723557 4.333507 9 N 9.348008 12.667684 13.101926 8.973460 10.079750 10 C 7.211174 5.819105 6.200769 4.074024 2.088037 11 C 6.608140 3.981539 5.241542 3.799810 1.346104 12 C 4.091440 2.996042 5.840420 2.423785 1.445201 13 C 4.035259 2.886217 4.884583 1.402684 2.496088 14 C 2.846965 3.034087 5.877974 2.430010 3.844154 15 C 3.710251 3.848178 5.589459 2.947744 5.051289 16 C 1.740005 4.254089 7.153077 2.908088 4.251593 17 C 1.714719 6.361198 9.515661 4.950490 5.899484 18 C 2.542788 6.358442 8.758415 4.038256 5.295661 19 C 8.187305 11.555483 12.208191 7.940835 9.085264 20 C 3.982184 7.631223 9.449090 4.711842 5.988367 21 C 4.699405 8.716961 10.804413 6.035991 6.977968 22 C 6.073360 9.936699 11.595641 6.922014 7.879537 23 C 6.763394 10.201784 11.172499 6.726015 7.921493 24 C 6.295265 9.296257 9.867358 5.568535 7.063570 25 C 4.980199 7.983365 8.935243 4.429269 6.048585 26 C 5.273883 2.375217 3.627176 2.361989 3.010240 27 C 6.423238 3.624799 2.348403 2.656063 3.668928 28 C 7.599059 4.079392 1.343261 4.042037 4.682677 29 C 7.856812 3.616969 2.352094 4.953738 5.143026 30 C 6.953613 2.343633 3.609337 4.802489 4.693135 31 C 5.631896 1.354941 4.067987 3.689107 3.660591 32 H 7.992623 6.895804 6.855044 4.802942 3.130605 33 H 6.800666 3.368535 5.022669 4.280161 2.135455 34 H 4.083393 4.780704 5.750593 0.975585 3.219419 35 H 2.845631 2.332202 6.237804 3.352605 4.117039 36 H 2.450164 7.275544 10.595864 6.014469 6.825452 37 H 4.424399 8.728843 11.337462 6.540373 7.234067 38 H 6.770670 10.796774 12.643957 7.944125 8.727268 39 H 7.120498 9.734943 9.702478 5.758544 7.390717 40 H 4.922879 7.367233 7.926032 3.580125 5.557102 41 H 6.549456 4.513781 2.590564 2.257657 3.795379 42 H 8.892061 4.504890 2.595641 5.998237 6.111956 43 H 7.402963 2.554576 4.509421 5.771110 5.416127 44 H 4.157998 2.289581 6.166788 3.361705 2.075702 45 H 3.499290 3.833299 6.779039 2.721158 2.042966 46 H 4.201558 4.679800 5.454857 2.607434 5.173071 47 H 3.457408 4.440313 6.564466 3.927269 5.956138 48 H 4.607522 3.510059 4.876533 3.356906 5.259426 6 7 8 9 10 6 N 0.000000 7 N 2.258364 0.000000 8 N 4.394565 6.378638 0.000000 9 N 9.071265 11.131896 7.628885 0.000000 10 C 1.321585 1.358323 5.684573 9.814531 0.000000 11 C 2.202246 1.322199 5.620686 11.235006 2.090968 12 C 2.431876 3.603325 3.336850 9.984463 3.475251 13 C 3.306064 4.403234 2.947237 9.978680 4.294437 14 C 4.612649 5.889476 2.478389 10.049231 5.729495 15 C 5.745412 6.918814 3.188320 10.386935 6.783495 16 C 4.696173 6.412410 1.303940 8.889488 5.967419 17 C 5.992585 8.012025 2.308706 7.759637 7.310189 18 C 5.185198 7.312584 1.378684 6.861548 6.488200 19 C 8.142851 10.266662 6.484118 1.163171 8.975102 20 C 5.550566 7.785860 2.461718 5.392345 6.765021 21 C 6.453375 8.706799 3.731041 4.833330 7.623191 22 C 7.167986 9.413160 4.875568 3.511955 8.223730 23 C 7.091677 9.286799 5.087404 2.591995 8.048173 24 C 6.276403 8.424688 4.249839 3.509091 7.234056 25 C 5.454282 7.635821 2.869611 4.831844 6.552169 26 C 4.033676 4.354163 4.411533 11.310206 4.658417 27 C 4.425864 4.473676 5.163335 11.471753 4.798937 28 C 5.507288 5.046408 6.517117 12.783132 5.643505 29 C 6.183193 5.489922 7.198483 13.876118 6.301297 30 C 5.909295 5.387281 6.685286 13.753396 6.193550 31 C 4.900643 4.838080 5.359071 12.537020 5.420033 32 H 2.102942 2.152814 6.303482 9.496139 1.082106 33 H 3.231160 2.150588 6.119413 12.188494 3.150965 34 H 3.240911 5.004313 1.874130 8.130901 4.373024 35 H 5.089491 6.133814 3.319873 10.940459 6.149794 36 H 6.861034 8.904621 3.352187 7.714899 8.163510 37 H 6.825656 9.039168 4.071748 5.637931 8.023498 38 H 7.996071 10.223161 5.833966 3.495790 9.019791 39 H 6.539630 8.565147 4.890220 3.491262 7.371301 40 H 5.056529 7.125157 2.523257 5.645995 6.129955 41 H 4.231995 4.553994 4.898962 10.661421 4.617738 42 H 7.130365 6.215179 8.272747 14.875696 7.126019 43 H 6.696381 6.050715 7.450939 14.667894 6.953189 44 H 3.258537 3.971528 4.052174 10.915971 4.126428 45 H 2.511851 4.188428 2.723683 9.159050 3.747498 46 H 5.644190 6.940753 3.007941 9.665839 6.662382 47 H 6.641282 7.910401 3.494694 10.581872 7.743128 48 H 6.096075 6.931598 4.191380 11.346701 6.992276 11 12 13 14 15 11 C 0.000000 12 C 2.527208 0.000000 13 C 3.371625 1.554530 0.000000 14 C 4.786741 2.543247 1.565096 0.000000 15 C 5.876200 3.916736 2.560592 1.534232 0.000000 16 C 5.437186 2.958180 2.512665 1.503546 2.482400 17 C 7.195452 4.769252 4.805708 3.914526 4.678249 18 C 6.630026 4.348866 4.248873 3.669501 4.359928 19 C 10.281037 8.910494 8.897579 8.919136 9.286180 20 C 7.323943 5.318001 5.256626 4.932798 5.497003 21 C 8.309738 6.357656 6.500976 6.143997 6.787097 22 C 9.177274 7.433169 7.565419 7.342374 7.905087 23 C 9.169846 7.623125 7.598816 7.542376 7.956242 24 C 8.284795 6.781792 6.568501 6.599269 6.895627 25 C 7.319669 5.587606 5.314903 5.237773 5.584190 26 C 3.283042 2.517859 1.526023 2.543511 3.003183 27 C 3.714490 3.594168 2.536615 3.621937 3.656852 28 C 4.373552 4.733855 3.812131 4.773588 4.656279 29 C 4.666346 5.086608 4.355422 5.135328 5.108881 30 C 4.323230 4.390961 3.852453 4.440433 4.661976 31 C 3.633114 3.103693 2.565010 3.144524 3.641076 32 H 3.136107 4.461752 5.222621 6.634814 7.637154 33 H 1.081117 2.863906 3.569561 4.857610 5.890079 34 H 4.366831 2.645070 1.921022 2.474088 3.078330 35 H 4.910923 2.740057 2.172231 1.093318 2.156175 36 H 8.118524 5.729876 5.866427 4.951258 5.676721 37 H 8.560962 6.513442 6.794284 6.308868 7.061724 38 H 10.014292 8.293725 8.527056 8.272761 8.883230 39 H 8.529223 7.240315 6.910673 7.076355 7.238939 40 H 6.773677 5.105387 4.600016 4.614860 4.812680 41 H 4.016986 3.839447 2.727667 3.854440 3.795302 42 H 5.498692 6.134737 5.439408 6.186647 6.073777 43 H 4.964512 5.067455 4.701155 5.119040 5.382263 44 H 2.739196 1.091037 2.188544 2.809660 4.221952 45 H 3.307893 1.091294 2.179362 2.733759 4.177989 46 H 6.050203 4.219230 2.779666 2.169168 1.092429 47 H 6.831650 4.709702 3.512064 2.171352 1.092814 48 H 5.858654 4.241799 2.830673 2.174951 1.092842 16 17 18 19 20 16 C 0.000000 17 C 2.433599 0.000000 18 C 2.227461 1.371994 0.000000 19 C 7.736528 6.609221 5.698399 0.000000 20 C 3.594606 2.535064 1.469330 4.229185 0.000000 21 C 4.720334 3.029508 2.503243 3.717404 1.403368 22 C 5.976235 4.406256 3.774151 2.452246 2.424453 23 C 6.324016 5.205509 4.269579 1.428836 2.800351 24 C 5.541369 4.942433 3.763720 2.452641 2.425040 25 C 4.158197 3.762199 2.486242 3.718142 1.402988 26 C 3.862870 6.242833 5.741270 10.259188 6.741257 27 C 4.863251 7.225787 6.532201 10.486681 7.341535 28 C 6.122870 8.523817 7.889114 11.820190 8.724119 29 C 6.582453 8.993884 8.543934 12.873885 9.528588 30 C 5.885855 8.232265 7.962884 12.699516 9.082614 31 C 4.544023 6.868677 6.609337 11.461342 7.753886 32 H 6.751410 7.903860 6.994850 8.752540 7.057762 33 H 5.718230 7.617412 7.184834 11.204872 8.028104 34 H 2.405856 4.146758 3.125303 7.068952 3.736710 35 H 2.120136 4.262201 4.328650 9.796656 5.697790 36 H 3.492990 1.080693 2.215411 6.603505 2.938392 37 H 4.827044 2.744440 2.730544 4.583153 2.163551 38 H 6.864085 5.070395 4.648505 2.674976 3.407996 39 H 6.183557 5.881230 4.633326 2.676192 3.408721 40 H 3.779216 4.031529 2.685820 4.593076 2.152403 41 H 4.870762 7.112352 6.245038 9.718865 6.869102 42 H 7.647772 10.062214 9.621490 13.890068 10.599507 43 H 6.537173 8.800642 8.670529 13.596148 9.864000 44 H 3.372107 5.123183 4.974386 9.825940 6.084217 45 H 2.545641 3.903114 3.495567 8.070208 4.429272 46 H 2.765223 4.801316 4.202734 8.602478 5.106905 47 H 2.695104 4.493283 4.417441 9.471267 5.611641 48 H 3.437268 5.711986 5.413883 10.262200 6.541961 21 22 23 24 25 21 C 0.000000 22 C 1.384929 0.000000 23 C 2.411889 1.403309 0.000000 24 C 2.791260 2.429125 1.402108 0.000000 25 C 2.416714 2.790763 2.411412 1.385813 0.000000 26 C 8.012135 9.049358 9.001547 7.894072 6.687636 27 C 8.672732 9.576303 9.327686 8.105526 7.024883 28 C 10.057751 10.960318 10.686596 9.443042 8.388427 29 C 10.824632 11.825994 11.678746 10.490931 9.356113 30 C 10.312398 11.413564 11.429760 10.337279 9.113746 31 C 8.958244 10.084140 10.162491 9.122310 7.866106 32 H 7.820794 8.250424 7.970304 7.214173 6.727936 33 H 9.043385 9.995762 10.043967 9.139811 8.094206 34 H 5.067714 5.963615 5.813199 4.698617 3.502230 35 H 6.796509 8.066314 8.397035 7.542306 6.168285 36 H 2.932557 4.251571 5.272238 5.284282 4.287716 37 H 1.085116 2.133104 3.390241 3.876127 3.405125 38 H 2.147087 1.084764 2.160013 3.411568 3.875496 39 H 3.876202 3.411964 2.159099 1.084952 2.148216 40 H 3.398239 3.874961 3.395282 2.143173 1.084225 41 H 8.219480 9.009355 8.629309 7.353797 6.372927 42 H 11.902270 12.892008 12.715405 11.507143 10.394916 43 H 11.046717 12.199392 12.298494 11.252407 9.996999 44 H 7.043563 8.197355 8.510069 7.737607 6.506656 45 H 5.366861 6.464402 6.763141 6.047559 4.860769 46 H 6.463421 7.453569 7.335202 6.179012 4.946954 47 H 6.809379 7.968739 8.126195 7.161303 5.847112 48 H 7.846973 8.952029 8.954513 7.842685 6.559109 26 27 28 29 30 26 C 0.000000 27 C 1.396334 0.000000 28 C 2.411426 1.386969 0.000000 29 C 2.829513 2.430256 1.386776 0.000000 30 C 2.446194 2.787170 2.383571 1.391037 0.000000 31 C 1.396572 2.380637 2.724758 2.396295 1.385681 32 H 5.632751 5.637128 6.455156 7.201641 7.198100 33 H 3.113744 3.636656 4.039927 4.022914 3.543790 34 H 3.199314 3.619789 5.005810 5.886272 5.640291 35 H 2.778684 4.050475 5.013385 5.077428 4.131813 36 H 7.298667 8.302883 9.596170 10.036864 9.231474 37 H 8.317500 9.120018 10.492322 11.145302 10.508256 38 H 10.027112 10.600152 11.985941 12.821486 12.362529 39 H 8.116052 8.141696 9.423999 10.564367 10.553072 40 H 5.870098 6.089500 7.431067 8.448876 8.299136 41 H 2.147523 1.082695 2.148368 3.405742 3.869778 42 H 3.913588 3.406613 2.148543 1.084281 2.164843 43 H 3.413107 3.871044 3.381555 2.164639 1.084420 44 H 2.745285 4.003365 4.942948 4.993117 4.050517 45 H 3.464118 4.496759 5.721566 6.140568 5.432005 46 H 3.321343 3.637170 4.724321 5.443332 5.237857 47 H 4.014872 4.719591 5.639850 5.978142 5.439065 48 H 2.674824 3.187377 3.930817 4.253068 3.877478 31 32 33 34 35 31 C 0.000000 32 H 6.461779 0.000000 33 H 3.050234 4.167296 0.000000 34 H 4.437224 5.008337 4.939914 0.000000 35 H 2.861613 7.128576 4.780584 3.475377 0.000000 36 H 7.869457 8.705729 8.547557 5.188517 5.206805 37 H 9.130335 8.287613 9.230414 5.596236 6.807981 38 H 11.017278 9.002353 10.837306 6.987249 8.933780 39 H 9.416184 7.262441 9.407387 4.992775 8.082013 40 H 7.110870 6.376914 7.506685 2.721040 5.629049 41 H 3.369066 5.314137 4.208696 3.181719 4.522971 42 H 3.390655 7.982201 4.790826 6.940933 6.085161 43 H 2.136235 7.977061 4.047255 6.560280 4.607802 44 H 2.801730 5.162255 2.706245 3.626352 2.559623 45 H 4.103414 4.595160 3.800553 2.534096 3.025450 46 H 4.262766 7.409747 6.216765 2.660262 3.063600 47 H 4.459185 8.592842 6.815805 3.882510 2.514837 48 H 3.093887 7.890587 5.709435 3.758032 2.478255 36 37 38 39 40 36 H 0.000000 37 H 2.317652 0.000000 38 H 4.713053 2.457221 0.000000 39 H 6.297685 4.961036 4.307418 0.000000 40 H 4.758160 4.301395 4.959705 2.473414 0.000000 41 H 8.189304 8.777945 10.055749 7.288117 5.390749 42 H 11.101568 12.229009 13.892630 11.538645 9.467581 43 H 9.751751 11.159371 13.116666 11.520238 9.224490 44 H 6.017517 7.056890 9.003377 8.253989 6.069975 45 H 4.811296 5.472279 7.283086 6.621633 4.555290 46 H 5.810963 6.895605 8.478283 6.407176 4.068437 47 H 5.382405 6.991544 8.897567 7.580917 5.188986 48 H 6.708107 8.123754 9.940761 8.109738 5.721984 41 42 43 44 45 41 H 0.000000 42 H 4.290947 0.000000 43 H 4.953730 2.523505 0.000000 44 H 4.492236 5.993660 4.523655 0.000000 45 H 4.575972 7.199610 6.079823 1.771238 0.000000 46 H 3.461321 6.399094 6.080065 4.759815 4.404930 47 H 4.872089 6.893823 6.029754 4.906317 4.823899 48 H 3.537873 5.150515 4.581115 4.414200 4.740275 46 47 48 46 H 0.000000 47 H 1.775694 0.000000 48 H 1.774922 1.770931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298349 0.0729420 0.0658845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0670792798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.044658 -0.016847 0.021957 Rot= 0.999999 0.000670 0.000472 -0.000864 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1434 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2855 2399. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20967698 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001038349 -0.000499517 -0.000523798 2 9 0.000049322 -0.000617788 -0.000236438 3 9 0.000869491 -0.000319585 -0.000472804 4 8 0.002806096 0.002544962 -0.003479714 5 7 0.002751886 0.000777708 0.001054130 6 7 -0.000423738 -0.001317980 0.001241751 7 7 0.000756657 0.001442789 -0.000608305 8 7 -0.001061669 -0.001115785 0.001249684 9 7 -0.000128964 -0.000203995 0.000202988 10 6 -0.002480156 -0.000149486 -0.001608900 11 6 -0.000070719 -0.000522767 0.000516028 12 6 -0.000384161 -0.000159381 -0.000458969 13 6 -0.000303705 0.000186038 0.000056046 14 6 0.000602223 -0.000002457 -0.000571809 15 6 -0.000265628 -0.000007742 -0.000115652 16 6 -0.002773215 0.001235649 0.000145409 17 6 0.000487698 0.000054681 -0.000225776 18 6 0.000195965 -0.000323707 0.000939490 19 6 0.000442189 0.000330248 -0.000318506 20 6 0.000179523 -0.000094548 -0.000027884 21 6 -0.000123258 0.000098059 -0.000290788 22 6 0.000421155 -0.000219967 0.000061902 23 6 -0.000568455 0.000012270 0.000136054 24 6 0.000352728 -0.000212229 0.000231619 25 6 -0.000454907 0.000287708 0.000112523 26 6 0.000010303 -0.000441070 0.000338894 27 6 -0.000092255 -0.000195443 0.000103508 28 6 -0.001302146 0.000476552 0.000897302 29 6 0.000490228 -0.000160408 -0.000326598 30 6 -0.000082346 -0.000023200 0.000107647 31 6 -0.000604060 0.000061980 0.000282343 32 1 -0.000223727 -0.000066478 -0.000095152 33 1 0.000324178 0.000278035 0.000075975 34 1 -0.000651113 -0.001487382 0.002005977 35 1 -0.000141330 0.000150929 -0.000149206 36 1 -0.000007393 0.000058684 -0.000113031 37 1 0.000022119 -0.000056646 -0.000019671 38 1 0.000000983 0.000000434 -0.000087197 39 1 -0.000103907 0.000026934 0.000036943 40 1 0.000088913 -0.000159384 0.000055154 41 1 0.000078368 -0.000079562 0.000038897 42 1 -0.000127870 0.000041879 0.000046977 43 1 0.000033972 0.000005233 -0.000051990 44 1 0.000381586 0.000313001 0.000016412 45 1 0.000199385 0.000091577 -0.000222476 46 1 -0.000072778 0.000000467 -0.000004720 47 1 -0.000098383 -0.000088768 -0.000014350 48 1 -0.000037438 0.000049455 0.000070082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479714 RMS 0.000761910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002992470 RMS 0.000615549 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= -2.30D-04 DEPred=-4.30D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7880D-01 Trust test= 5.35D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00253 0.00313 0.00483 0.00734 Eigenvalues --- 0.01076 0.01168 0.01269 0.01365 0.01478 Eigenvalues --- 0.01690 0.01694 0.01705 0.01719 0.01791 Eigenvalues --- 0.01992 0.02063 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02202 Eigenvalues --- 0.02204 0.02210 0.02218 0.02230 0.02233 Eigenvalues --- 0.02245 0.02256 0.02260 0.02260 0.02345 Eigenvalues --- 0.02459 0.02509 0.02544 0.04195 0.04387 Eigenvalues --- 0.04653 0.05156 0.05386 0.05567 0.05611 Eigenvalues --- 0.05834 0.06584 0.07206 0.09559 0.12743 Eigenvalues --- 0.15381 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16393 Eigenvalues --- 0.17276 0.17556 0.18733 0.21985 0.22107 Eigenvalues --- 0.22366 0.22857 0.23431 0.23528 0.23667 Eigenvalues --- 0.23822 0.24421 0.24524 0.24716 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25925 0.27228 0.29030 0.29254 Eigenvalues --- 0.30413 0.31127 0.33073 0.33946 0.34396 Eigenvalues --- 0.34491 0.34518 0.34555 0.34580 0.34867 Eigenvalues --- 0.35331 0.35414 0.35424 0.35450 0.35486 Eigenvalues --- 0.35500 0.35666 0.35796 0.35827 0.35925 Eigenvalues --- 0.36077 0.38675 0.40962 0.41598 0.42350 Eigenvalues --- 0.42850 0.43074 0.44679 0.45363 0.45618 Eigenvalues --- 0.46621 0.46627 0.46884 0.46913 0.47443 Eigenvalues --- 0.47688 0.48010 0.48125 0.48922 0.51683 Eigenvalues --- 0.52265 0.53620 0.54194 0.56422 0.58948 Eigenvalues --- 0.61850 0.63879 1.26050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.50103598D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95444 0.04556 Iteration 1 RMS(Cart)= 0.06049756 RMS(Int)= 0.00068221 Iteration 2 RMS(Cart)= 0.00117445 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28813 -0.00106 0.00008 -0.00318 -0.00310 3.28504 R2 3.24035 0.00016 0.00013 -0.00140 -0.00128 3.23907 R3 2.56047 -0.00034 0.00015 -0.00231 -0.00215 2.55831 R4 2.53840 0.00104 -0.00028 0.00464 0.00436 2.54276 R5 2.65069 0.00082 -0.00026 0.00434 0.00409 2.65478 R6 1.84359 0.00253 -0.00013 0.00476 0.00464 1.84823 R7 2.55378 -0.00118 -0.00013 0.00022 0.00009 2.55387 R8 2.54377 0.00022 0.00025 -0.00280 -0.00255 2.54122 R9 2.73103 0.00076 -0.00028 0.00473 0.00445 2.73549 R10 2.49743 0.00001 -0.00003 0.00033 0.00030 2.49774 R11 2.56686 -0.00002 -0.00004 0.00042 0.00038 2.56724 R12 2.49859 -0.00077 -0.00035 0.00354 0.00319 2.50178 R13 2.46409 0.00130 -0.00006 0.00218 0.00212 2.46620 R14 2.60534 0.00034 -0.00005 0.00108 0.00103 2.60637 R15 2.19808 0.00012 -0.00006 0.00081 0.00075 2.19883 R16 2.04488 -0.00025 -0.00006 0.00029 0.00023 2.04511 R17 2.04302 -0.00014 0.00002 -0.00049 -0.00047 2.04254 R18 2.93764 0.00046 0.00002 0.00086 0.00089 2.93852 R19 2.06176 -0.00011 0.00009 -0.00132 -0.00123 2.06053 R20 2.06225 -0.00026 0.00005 -0.00109 -0.00104 2.06121 R21 2.95760 0.00212 0.00016 0.00336 0.00353 2.96113 R22 2.88377 -0.00113 -0.00011 -0.00122 -0.00133 2.88244 R23 2.89928 0.00008 0.00000 0.00018 0.00018 2.89946 R24 2.84129 0.00188 0.00003 0.00357 0.00359 2.84488 R25 2.06607 0.00023 0.00008 -0.00049 -0.00042 2.06565 R26 2.06439 -0.00006 -0.00003 0.00026 0.00023 2.06462 R27 2.06512 0.00013 0.00005 -0.00036 -0.00031 2.06481 R28 2.06517 -0.00005 -0.00001 -0.00003 -0.00004 2.06514 R29 2.59269 -0.00057 -0.00002 -0.00053 -0.00056 2.59214 R30 2.04221 -0.00010 -0.00003 0.00020 0.00017 2.04238 R31 2.77663 0.00022 0.00002 0.00011 0.00014 2.77677 R32 2.70011 0.00009 0.00012 -0.00127 -0.00115 2.69896 R33 2.65198 -0.00013 -0.00012 0.00124 0.00113 2.65311 R34 2.65126 -0.00017 -0.00014 0.00145 0.00131 2.65257 R35 2.61714 0.00026 0.00002 0.00014 0.00016 2.61730 R36 2.05057 -0.00005 0.00004 -0.00053 -0.00049 2.05008 R37 2.65187 -0.00035 -0.00012 0.00092 0.00081 2.65268 R38 2.04991 -0.00009 0.00001 -0.00024 -0.00024 2.04967 R39 2.64960 -0.00019 -0.00010 0.00091 0.00082 2.65042 R40 2.61881 0.00029 0.00003 0.00003 0.00006 2.61887 R41 2.05026 -0.00011 -0.00001 -0.00013 -0.00014 2.05013 R42 2.04889 -0.00005 0.00000 -0.00012 -0.00011 2.04877 R43 2.63869 -0.00039 -0.00007 0.00027 0.00020 2.63889 R44 2.63914 -0.00006 -0.00001 0.00005 0.00004 2.63918 R45 2.62099 -0.00026 0.00001 -0.00053 -0.00052 2.62047 R46 2.04600 0.00012 0.00001 0.00013 0.00013 2.04613 R47 2.62063 -0.00011 0.00001 -0.00030 -0.00029 2.62034 R48 2.62868 0.00023 0.00002 0.00016 0.00017 2.62885 R49 2.04899 -0.00005 -0.00001 0.00003 0.00002 2.04902 R50 2.61856 0.00007 -0.00003 0.00046 0.00044 2.61900 R51 2.04926 -0.00000 0.00001 -0.00015 -0.00014 2.04912 A1 1.56318 0.00076 -0.00003 0.00227 0.00224 1.56541 A2 1.85639 0.00004 0.00045 -0.00532 -0.00488 1.85151 A3 1.91030 0.00099 0.00014 0.00090 0.00103 1.91133 A4 2.10807 -0.00038 -0.00035 0.00336 0.00301 2.11108 A5 2.26398 -0.00061 0.00021 -0.00409 -0.00389 2.26010 A6 1.79295 -0.00182 -0.00041 -0.00015 -0.00056 1.79239 A7 1.78938 -0.00160 -0.00026 -0.00120 -0.00146 1.78792 A8 1.95887 0.00108 0.00017 0.00113 0.00130 1.96018 A9 2.00445 0.00206 0.00046 0.00029 0.00075 2.00519 A10 2.12484 -0.00109 -0.00023 -0.00046 -0.00069 2.12415 A11 2.15388 -0.00097 -0.00024 0.00016 -0.00008 2.15380 A12 1.92769 0.00037 0.00007 0.00018 0.00024 1.92794 A13 2.14435 0.00022 0.00008 0.00013 0.00020 2.14456 A14 2.21109 -0.00059 -0.00015 -0.00036 -0.00052 2.21057 A15 1.96489 0.00101 0.00019 0.00073 0.00092 1.96581 A16 1.90338 -0.00058 0.00018 -0.00346 -0.00328 1.90010 A17 1.85822 -0.00043 -0.00033 0.00081 0.00048 1.85870 A18 1.92697 0.00020 -0.00012 0.00456 0.00444 1.93141 A19 1.91413 -0.00043 -0.00007 -0.00162 -0.00169 1.91244 A20 1.89386 0.00019 0.00015 -0.00127 -0.00112 1.89274 A21 1.91964 -0.00087 0.00015 -0.00225 -0.00211 1.91753 A22 1.91652 0.00221 0.00038 0.00914 0.00952 1.92604 A23 1.87510 -0.00085 -0.00036 -0.00240 -0.00274 1.87236 A24 1.90628 -0.00010 0.00019 -0.00054 -0.00036 1.90593 A25 1.91350 0.00134 -0.00004 0.00183 0.00178 1.91528 A26 1.93269 -0.00175 -0.00033 -0.00580 -0.00612 1.92657 A27 1.94451 -0.00066 -0.00005 0.00252 0.00242 1.94693 A28 1.91842 0.00299 0.00053 0.01146 0.01198 1.93040 A29 1.88993 -0.00095 -0.00026 -0.00513 -0.00537 1.88456 A30 1.91292 -0.00114 -0.00005 0.00129 0.00117 1.91409 A31 1.90482 0.00055 -0.00003 -0.00472 -0.00475 1.90008 A32 1.89233 -0.00082 -0.00016 -0.00587 -0.00601 1.88632 A33 1.92353 0.00005 -0.00017 0.00241 0.00223 1.92576 A34 1.92615 0.00006 0.00019 -0.00212 -0.00193 1.92422 A35 1.93110 -0.00011 -0.00005 0.00008 0.00003 1.93113 A36 1.89714 -0.00004 0.00006 -0.00080 -0.00074 1.89641 A37 1.89590 0.00004 -0.00011 0.00154 0.00143 1.89733 A38 1.88916 0.00000 0.00008 -0.00114 -0.00106 1.88810 A39 1.98304 -0.00124 -0.00008 -0.00207 -0.00219 1.98085 A40 2.13930 -0.00065 -0.00020 0.00052 0.00028 2.13957 A41 2.16079 0.00188 0.00027 0.00138 0.00161 2.16240 A42 1.92754 0.00021 0.00005 -0.00033 -0.00029 1.92724 A43 2.10755 -0.00018 0.00008 -0.00150 -0.00141 2.10614 A44 2.24783 -0.00003 -0.00014 0.00180 0.00167 2.24950 A45 1.99207 -0.00082 -0.00011 -0.00097 -0.00108 1.99099 A46 2.08717 0.00065 0.00004 0.00124 0.00128 2.08846 A47 2.20385 0.00017 0.00006 -0.00025 -0.00019 2.20366 A48 2.11576 -0.00019 0.00008 -0.00143 -0.00135 2.11441 A49 2.09234 0.00038 0.00002 0.00070 0.00073 2.09306 A50 2.07508 -0.00019 -0.00010 0.00073 0.00063 2.07571 A51 2.10839 0.00010 0.00006 -0.00044 -0.00038 2.10801 A52 2.09865 -0.00005 -0.00012 0.00141 0.00128 2.09994 A53 2.07598 -0.00005 0.00006 -0.00094 -0.00087 2.07511 A54 2.09036 0.00004 0.00011 -0.00129 -0.00118 2.08918 A55 2.09937 -0.00003 0.00013 -0.00170 -0.00157 2.09780 A56 2.09341 -0.00001 -0.00024 0.00299 0.00275 2.09616 A57 2.09369 0.00014 0.00008 -0.00062 -0.00054 2.09315 A58 2.09572 -0.00010 0.00015 -0.00213 -0.00198 2.09374 A59 2.09377 -0.00004 -0.00023 0.00275 0.00251 2.09629 A60 2.09008 -0.00000 0.00018 -0.00219 -0.00201 2.08807 A61 2.09343 0.00000 -0.00023 0.00290 0.00267 2.09610 A62 2.09966 -0.00000 0.00006 -0.00071 -0.00065 2.09901 A63 2.10861 0.00010 -0.00001 0.00047 0.00045 2.10907 A64 2.08220 0.00011 -0.00013 0.00217 0.00203 2.08424 A65 2.09234 -0.00021 0.00015 -0.00265 -0.00250 2.08984 A66 2.10121 -0.00030 -0.00015 0.00116 0.00098 2.10219 A67 2.14079 -0.00003 0.00005 -0.00060 -0.00057 2.14022 A68 2.04107 0.00033 0.00010 -0.00038 -0.00030 2.04077 A69 2.09585 -0.00018 -0.00001 -0.00054 -0.00055 2.09530 A70 2.08604 0.00010 -0.00011 0.00166 0.00155 2.08760 A71 2.10129 0.00009 0.00012 -0.00112 -0.00100 2.10029 A72 2.07097 -0.00022 0.00011 -0.00189 -0.00179 2.06918 A73 2.07652 -0.00001 -0.00002 0.00029 0.00026 2.07679 A74 2.13569 0.00023 -0.00008 0.00161 0.00152 2.13722 A75 2.06302 -0.00013 0.00008 -0.00122 -0.00115 2.06187 A76 2.09969 0.00020 -0.00016 0.00266 0.00250 2.10219 A77 2.12048 -0.00007 0.00008 -0.00143 -0.00135 2.11913 A78 2.08234 -0.00004 -0.00001 0.00020 0.00018 2.08252 A79 2.11994 -0.00005 0.00010 -0.00145 -0.00135 2.11859 A80 2.08091 0.00008 -0.00008 0.00125 0.00117 2.08207 A81 2.08317 -0.00008 0.00008 -0.00124 -0.00117 2.08201 A82 2.05159 0.00029 -0.00001 0.00092 0.00090 2.05249 A83 2.14841 -0.00022 -0.00007 0.00035 0.00028 2.14869 A84 3.14623 -0.00044 -0.00030 -0.01299 -0.01329 3.13294 A85 3.13648 0.00038 0.00037 0.00988 0.01025 3.14674 D1 -0.00353 0.00023 0.00014 0.00929 0.00942 0.00589 D2 3.12679 -0.00020 -0.00041 -0.00689 -0.00729 3.11950 D3 0.00932 -0.00016 -0.00009 -0.00645 -0.00655 0.00277 D4 -3.10942 -0.00007 0.00012 -0.00532 -0.00521 -3.11463 D5 1.23810 0.00032 -0.00244 0.04520 0.04277 1.28087 D6 -0.86019 -0.00041 -0.00301 0.04153 0.03852 -0.82167 D7 -2.96332 0.00094 -0.00261 0.04471 0.04211 -2.92122 D8 0.00362 -0.00005 0.00003 -0.00213 -0.00210 0.00152 D9 3.10556 0.00003 0.00002 0.00158 0.00162 3.10718 D10 -0.00354 -0.00005 -0.00012 0.00094 0.00082 -0.00272 D11 -3.13556 0.00012 -0.00028 0.00712 0.00684 -3.12872 D12 -3.10085 -0.00014 -0.00010 -0.00344 -0.00354 -3.10438 D13 0.05032 0.00002 -0.00026 0.00274 0.00248 0.05280 D14 -1.58535 0.00035 -0.00045 0.01534 0.01489 -1.57046 D15 2.55283 -0.00018 -0.00055 0.01150 0.01095 2.56377 D16 0.51263 0.00013 -0.00064 0.01430 0.01366 0.52629 D17 1.50763 0.00048 -0.00046 0.02007 0.01961 1.52724 D18 -0.63737 -0.00004 -0.00057 0.01623 0.01567 -0.62171 D19 -2.67758 0.00026 -0.00065 0.01903 0.01838 -2.65920 D20 -0.00266 0.00012 0.00007 0.00271 0.00279 0.00013 D21 3.13240 0.00001 0.00002 0.00017 0.00018 3.13258 D22 0.00063 -0.00015 -0.00014 -0.00218 -0.00233 -0.00169 D23 -3.13430 -0.00003 -0.00009 0.00042 0.00033 -3.13397 D24 0.00176 0.00011 0.00015 0.00066 0.00082 0.00258 D25 3.13333 -0.00006 0.00032 -0.00580 -0.00548 3.12786 D26 -0.00335 -0.00023 -0.00014 -0.00939 -0.00953 -0.01288 D27 -3.13351 0.00023 0.00041 0.00703 0.00744 -3.12607 D28 0.01091 0.00010 0.00007 0.00429 0.00437 0.01528 D29 3.13838 0.00010 -0.00005 0.00564 0.00558 -3.13922 D30 0.93521 -0.00115 -0.00287 0.00356 0.00069 0.93589 D31 3.03968 0.00098 -0.00219 0.01307 0.01087 3.05055 D32 -1.12294 -0.00040 -0.00250 0.00673 0.00422 -1.11872 D33 3.06694 -0.00104 -0.00260 0.00291 0.00032 3.06726 D34 -1.11177 0.00109 -0.00192 0.01243 0.01051 -1.10126 D35 1.00880 -0.00029 -0.00223 0.00608 0.00386 1.01265 D36 -1.13022 -0.00095 -0.00254 0.00316 0.00063 -1.12959 D37 0.97425 0.00117 -0.00186 0.01267 0.01082 0.98507 D38 3.09482 -0.00020 -0.00216 0.00633 0.00416 3.09898 D39 -1.05625 0.00034 0.00095 0.02849 0.02943 -1.02681 D40 1.06770 0.00052 0.00122 0.03965 0.04090 1.10860 D41 3.13202 0.00067 0.00118 0.03609 0.03727 -3.11390 D42 3.12056 0.00010 0.00041 0.02594 0.02633 -3.13629 D43 -1.03868 0.00028 0.00068 0.03710 0.03780 -1.00088 D44 1.02563 0.00043 0.00063 0.03354 0.03417 1.05980 D45 1.01166 -0.00039 0.00053 0.02769 0.02820 1.03986 D46 3.13560 -0.00022 0.00080 0.03885 0.03967 -3.10791 D47 -1.08327 -0.00006 0.00076 0.03528 0.03604 -1.04723 D48 -0.00068 0.00034 -0.00117 -0.03466 -0.03583 -0.03651 D49 -3.12513 0.00010 -0.00106 -0.04700 -0.04805 3.11001 D50 2.08501 -0.00044 -0.00123 -0.03775 -0.03898 2.04603 D51 -1.03944 -0.00069 -0.00111 -0.05008 -0.05120 -1.09063 D52 -2.09356 -0.00081 -0.00122 -0.04094 -0.04216 -2.13572 D53 1.06518 -0.00106 -0.00110 -0.05327 -0.05438 1.01080 D54 1.00054 0.00126 -0.00006 0.01312 0.01306 1.01361 D55 3.09609 0.00128 0.00003 0.01232 0.01234 3.10843 D56 -1.09663 0.00125 0.00022 0.00959 0.00980 -1.08683 D57 -1.12660 -0.00130 -0.00066 -0.00390 -0.00455 -1.13115 D58 0.96895 -0.00128 -0.00057 -0.00471 -0.00527 0.96368 D59 3.05942 -0.00131 -0.00038 -0.00744 -0.00782 3.05160 D60 3.08665 0.00003 -0.00042 0.00527 0.00485 3.09149 D61 -1.10099 0.00005 -0.00034 0.00447 0.00412 -1.09686 D62 0.98948 0.00002 -0.00015 0.00173 0.00158 0.99106 D63 2.38107 -0.00001 -0.00121 0.00768 0.00646 2.38753 D64 -0.77295 -0.00051 -0.00181 -0.01019 -0.01202 -0.78498 D65 -1.75942 0.00038 -0.00096 0.01921 0.01827 -1.74115 D66 1.36974 -0.00012 -0.00156 0.00135 -0.00021 1.36953 D67 0.31824 -0.00009 -0.00111 0.01078 0.00968 0.32792 D68 -2.83578 -0.00059 -0.00171 -0.00709 -0.00880 -2.84458 D69 -0.01335 0.00008 0.00003 0.00276 0.00279 -0.01056 D70 -3.13971 0.00008 0.00017 0.00130 0.00147 -3.13824 D71 3.10305 -0.00002 -0.00019 0.00145 0.00125 3.10430 D72 -0.02331 -0.00002 -0.00005 -0.00001 -0.00007 -0.02338 D73 2.85830 -0.00002 -0.00006 -0.00029 -0.00035 2.85796 D74 -0.28471 -0.00002 -0.00016 0.00081 0.00065 -0.28407 D75 -0.29927 -0.00002 -0.00020 0.00123 0.00102 -0.29825 D76 2.84090 -0.00003 -0.00031 0.00233 0.00202 2.84291 D77 3.12830 0.00003 -0.00014 0.00275 0.00261 3.13091 D78 -0.03245 0.00003 -0.00030 0.00457 0.00427 -0.02818 D79 -0.01188 0.00004 -0.00004 0.00167 0.00163 -0.01025 D80 3.11056 0.00003 -0.00020 0.00349 0.00328 3.11384 D81 -3.13171 -0.00003 0.00016 -0.00280 -0.00264 -3.13435 D82 0.00163 -0.00006 0.00022 -0.00439 -0.00418 -0.00254 D83 0.00849 -0.00003 0.00006 -0.00173 -0.00167 0.00682 D84 -3.14135 -0.00006 0.00012 -0.00332 -0.00320 3.13863 D85 0.00692 -0.00001 -0.00002 0.00003 0.00001 0.00693 D86 3.13893 -0.00002 -0.00007 0.00029 0.00022 3.13915 D87 -3.11576 -0.00000 0.00014 -0.00179 -0.00165 -3.11741 D88 0.01625 -0.00001 0.00009 -0.00153 -0.00144 0.01481 D89 3.14010 -0.00004 0.00007 -0.00203 -0.00196 3.13814 D90 0.00156 -0.00003 0.00007 -0.00171 -0.00163 -0.00008 D91 0.00806 -0.00003 0.00011 -0.00226 -0.00215 0.00591 D92 -3.13049 -0.00002 0.00011 -0.00193 -0.00182 -3.13231 D93 3.13975 0.00004 -0.00005 0.00197 0.00192 -3.14152 D94 0.00216 0.00004 -0.00013 0.00273 0.00261 0.00476 D95 -0.00490 0.00003 -0.00005 0.00165 0.00159 -0.00330 D96 3.14070 0.00002 -0.00013 0.00241 0.00228 -3.14021 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00014 D98 -3.13350 0.00003 -0.00007 0.00166 0.00159 -3.13191 D99 3.13737 0.00000 0.00007 -0.00068 -0.00061 3.13676 D100 0.00407 0.00003 0.00001 0.00091 0.00091 0.00498 D101 -3.12693 -0.00004 0.00010 -0.00414 -0.00404 -3.13097 D102 0.01473 -0.00012 -0.00023 -0.00270 -0.00293 0.01180 D103 -0.00153 0.00019 -0.00001 0.00750 0.00750 0.00596 D104 3.14013 0.00011 -0.00034 0.00894 0.00861 -3.13445 D105 -0.01068 -0.00022 -0.00019 -0.00208 -0.00227 -0.01296 D106 3.12582 0.00008 -0.00010 0.00562 0.00551 3.13132 D107 -3.13568 -0.00046 -0.00007 -0.01404 -0.01410 3.13340 D108 0.00082 -0.00015 0.00001 -0.00633 -0.00632 -0.00550 D109 -3.14133 -0.00008 0.00005 -0.00342 -0.00337 3.13849 D110 0.00117 -0.00010 -0.00000 -0.00373 -0.00374 -0.00257 D111 0.00019 -0.00000 0.00038 -0.00487 -0.00449 -0.00429 D112 -3.14049 -0.00002 0.00033 -0.00519 -0.00486 3.13784 D113 -3.14067 -0.00007 -0.00005 -0.00203 -0.00208 3.14044 D114 0.00010 0.00003 -0.00008 0.00167 0.00159 0.00169 D115 0.00002 -0.00004 0.00000 -0.00171 -0.00171 -0.00169 D116 3.14078 0.00005 -0.00003 0.00199 0.00196 -3.14044 D117 -0.00075 0.00009 0.00000 0.00301 0.00302 0.00227 D118 3.14146 0.00015 0.00003 0.00460 0.00463 -3.13710 D119 -3.14151 -0.00000 0.00004 -0.00073 -0.00069 3.14099 D120 0.00071 0.00005 0.00007 0.00085 0.00092 0.00163 D121 3.13692 0.00031 0.00007 0.00864 0.00872 -3.13755 D122 0.00033 0.00001 -0.00001 0.00108 0.00106 0.00140 D123 -0.00528 0.00025 0.00005 0.00709 0.00714 0.00186 D124 3.14132 -0.00005 -0.00004 -0.00047 -0.00051 3.14080 Item Value Threshold Converged? Maximum Force 0.002992 0.000002 NO RMS Force 0.000616 0.000001 NO Maximum Displacement 0.274116 0.000006 NO RMS Displacement 0.060314 0.000004 NO Predicted change in Energy=-2.845444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973122 7.922911 6.654542 2 9 0 -2.030755 10.770104 2.831534 3 9 0 2.356391 9.485813 -0.085697 4 8 0 1.101382 8.383957 4.415047 5 7 0 1.155608 11.153677 5.098996 6 7 0 2.183177 10.861789 5.926833 7 7 0 2.735416 12.575691 4.562431 8 7 0 -0.482985 7.370848 6.486046 9 7 0 3.738490 4.297336 12.051648 10 6 0 3.104136 11.739015 5.567223 11 6 0 1.502981 12.173445 4.294150 12 6 0 -0.068902 10.382350 5.131428 13 6 0 -0.036737 9.167481 4.161335 14 6 0 -1.338382 8.317261 4.356834 15 6 0 -1.358960 7.096412 3.427716 16 6 0 -1.467343 7.867332 5.787675 17 6 0 -2.198569 7.244679 8.024948 18 6 0 -0.871109 7.020193 7.762241 19 6 0 2.962730 4.762995 11.320038 20 6 0 0.113447 6.446246 8.689805 21 6 0 -0.135953 6.390333 10.070307 22 6 0 0.792080 5.836261 10.936344 23 6 0 2.000485 5.331567 10.430860 24 6 0 2.265955 5.388488 9.054849 25 6 0 1.327546 5.941697 8.198161 26 6 0 0.064500 9.660580 2.721472 27 6 0 1.178559 9.343360 1.941545 28 6 0 1.267990 9.806516 0.637550 29 6 0 0.279811 10.585736 0.055275 30 6 0 -0.838358 10.905501 0.818615 31 6 0 -0.925445 10.442243 2.121903 32 1 0 4.070533 11.780378 6.052593 33 1 0 0.835072 12.590032 3.553458 34 1 0 0.925366 7.914358 5.254723 35 1 0 -2.195550 8.953968 4.122899 36 1 0 -2.757668 7.031241 8.924914 37 1 0 -1.055555 6.796999 10.477576 38 1 0 0.590588 5.800014 12.001487 39 1 0 3.199376 4.997214 8.664217 40 1 0 1.527184 5.978349 7.133167 41 1 0 1.969216 8.733948 2.360902 42 1 0 0.382831 10.929559 -0.967889 43 1 0 -1.644391 11.507981 0.414709 44 1 0 -0.906280 11.040098 4.896671 45 1 0 -0.184924 10.028408 6.156605 46 1 0 -0.483137 6.468252 3.606639 47 1 0 -2.258017 6.501324 3.605057 48 1 0 -1.358068 7.409070 2.380573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859008 0.000000 3 F 8.733682 5.422794 0.000000 4 O 4.672204 4.243995 4.800607 0.000000 5 N 5.468454 3.929558 5.577158 2.853432 0.000000 6 N 5.979464 5.229389 6.170399 3.097648 1.351448 7 N 7.655894 5.382615 5.594292 4.501380 2.192218 8 N 2.556158 5.225514 7.464780 2.797436 4.349562 9 N 9.344478 12.656675 13.271987 9.053866 10.100498 10 C 7.257960 5.898296 6.131195 4.073689 2.087731 11 C 6.608630 4.073808 5.209101 3.812625 1.344757 12 C 4.099172 3.047743 5.822733 2.424116 1.447557 13 C 4.048134 2.883207 4.885251 1.404847 2.499174 14 C 2.847341 2.970246 5.895162 2.441370 3.849161 15 C 3.701490 3.781898 5.644213 2.947182 5.057433 16 C 1.738366 4.181182 7.192838 2.957932 4.260776 17 C 1.714042 6.279198 9.568328 5.021854 5.923847 18 C 2.541722 6.302260 8.836638 4.117558 5.318472 19 C 8.184513 11.535812 12.359751 8.015915 9.099883 20 C 3.981173 7.590303 9.554015 4.796279 6.011649 21 C 4.697421 8.670208 10.905879 6.122704 7.005106 22 C 6.071629 9.899452 11.715446 7.008119 7.904536 23 C 6.761095 10.177344 11.312930 6.805547 7.939746 24 C 6.295450 9.281873 10.017277 5.644185 7.079481 25 C 4.980333 7.961934 9.068715 4.508629 6.066229 26 C 5.264569 2.373447 3.628154 2.360739 3.012055 27 C 6.439447 3.623172 2.348891 2.654171 3.639681 28 C 7.598631 4.077227 1.345569 4.039915 4.661756 29 C 7.824483 3.616673 2.354122 4.952820 5.150602 30 C 6.892831 2.343499 3.611055 4.801573 4.728547 31 C 5.575377 1.353801 4.069239 3.688235 3.701351 32 H 8.053289 6.972919 6.773619 4.799279 3.130318 33 H 6.775034 3.470775 5.019366 4.301665 2.134139 34 H 4.142194 4.771350 5.747815 0.978039 3.251223 35 H 2.841991 2.234531 6.222163 3.358575 4.125742 36 H 2.448690 7.185874 10.647518 6.087776 6.851704 37 H 4.422705 8.671709 11.421639 6.627599 7.266293 38 H 6.767313 10.754593 12.759435 8.030675 8.753590 39 H 7.120268 9.731430 9.870113 5.824693 7.402015 40 H 4.925764 7.356894 8.068573 3.654645 5.573144 41 H 6.596957 4.513003 2.588638 2.257242 3.743555 42 H 8.854593 4.504047 2.599540 5.997700 6.120009 43 H 7.318045 2.556322 4.510635 5.770745 5.468827 44 H 4.132651 2.366882 6.155064 3.364187 2.074902 45 H 3.529180 3.874701 6.761584 2.718791 2.044943 46 H 4.195923 4.637008 5.549949 2.614221 5.183225 47 H 3.439716 4.344245 6.619789 3.935220 5.960628 48 H 4.597743 3.457227 4.918593 3.337422 5.265973 6 7 8 9 10 6 N 0.000000 7 N 2.259208 0.000000 8 N 4.428071 6.414733 0.000000 9 N 9.111773 11.208287 7.631727 0.000000 10 C 1.321745 1.358524 5.726479 9.890842 0.000000 11 C 2.201990 1.323886 5.640338 11.278713 2.091206 12 C 2.436061 3.605372 3.328002 9.970610 3.478309 13 C 3.303888 4.411531 2.971752 10.011378 4.295858 14 C 4.619621 5.896807 2.482125 10.057066 5.736672 15 C 5.741985 6.933542 3.193122 10.401492 6.786051 16 C 4.723604 6.429079 1.305059 8.892859 5.994744 17 C 6.056836 8.046920 2.308109 7.755631 7.372798 18 C 5.239776 7.355907 1.379229 6.860129 6.548890 19 C 8.178610 10.332238 6.483929 1.163570 9.043215 20 C 5.604893 7.840921 2.463163 5.390801 6.834336 21 C 6.522320 8.765849 3.732126 4.828836 7.706124 22 C 7.230926 9.477512 4.877079 3.506212 8.307561 23 C 7.134634 9.351787 5.088010 2.591766 8.119631 24 C 6.304630 8.488705 4.252666 3.512802 7.293509 25 C 5.486196 7.694837 2.872601 4.833832 6.609615 26 C 4.025672 4.361284 4.440116 11.371666 4.653771 27 C 4.381485 4.443064 5.225325 11.585758 4.753163 28 C 5.470620 5.022585 6.572921 12.912632 5.604254 29 C 6.178528 5.504942 7.229950 13.979249 6.299877 30 C 5.935106 5.438526 6.688785 13.812908 6.227945 31 C 4.931231 4.889753 5.354902 12.574259 5.457964 32 H 2.102792 2.153054 6.353453 9.596605 1.082228 33 H 3.230653 2.151637 6.130027 12.223661 3.150894 34 H 3.274320 5.048126 1.948079 8.197238 4.412788 35 H 5.105606 6.133881 3.320182 10.943588 6.158671 36 H 6.933508 8.941262 3.352252 7.710432 8.233952 37 H 6.908051 9.096905 4.073015 5.631065 8.114069 38 H 8.065936 10.288325 5.834395 3.488531 9.109852 39 H 6.551273 8.629787 4.892683 3.500737 7.419726 40 H 5.072825 7.182857 2.529545 5.648640 6.174482 41 H 4.158046 4.493638 4.988802 10.803908 4.538609 42 H 7.126221 6.231281 8.305131 14.991837 7.125196 43 H 6.741761 6.125873 7.438136 14.710104 7.010727 44 H 3.261560 3.966323 4.021031 10.873473 4.125720 45 H 2.520956 4.190278 2.694439 9.109879 3.753860 46 H 5.638768 6.969465 3.017559 9.687786 6.670335 47 H 6.642929 7.921419 3.493838 10.590589 7.748303 48 H 6.085856 6.943421 4.197873 11.366067 6.986733 11 12 13 14 15 11 C 0.000000 12 C 2.525841 0.000000 13 C 3.379969 1.554999 0.000000 14 C 4.790347 2.544831 1.566963 0.000000 15 C 5.892171 3.919729 2.564332 1.534326 0.000000 16 C 5.440225 2.951544 2.526262 1.505447 2.485050 17 C 7.205071 4.770001 4.826819 3.917322 4.675625 18 C 6.649809 4.343824 4.274757 3.673898 4.362558 19 C 10.315461 8.891954 8.924311 8.922925 9.295730 20 C 7.352101 5.309257 5.285330 4.937929 5.502752 21 C 8.336335 6.350844 6.529804 6.148387 6.791046 22 C 9.207824 7.423292 7.595045 7.347393 7.911665 23 C 9.204239 7.607677 7.627021 7.546932 7.965210 24 C 8.323582 6.766347 6.597701 6.606080 6.908085 25 C 7.355730 5.574435 5.344429 5.244642 5.595340 26 C 3.295001 2.519253 1.525321 2.539093 3.016617 27 C 3.694507 3.579248 2.536799 3.636137 3.700876 28 C 4.362143 4.723749 3.811527 4.779553 4.693672 29 C 4.688820 5.092180 4.355615 5.125226 5.121944 30 C 4.378230 4.412042 3.851895 4.412256 4.646245 31 C 3.689576 3.129615 2.564001 3.111427 3.617688 32 H 3.136709 4.465193 5.222428 6.642675 7.636027 33 H 1.080867 2.860249 3.583772 4.860647 5.916879 34 H 4.404107 2.663598 1.921316 2.468418 3.037291 35 H 4.906474 2.753187 2.169687 1.093096 2.152598 36 H 8.126461 5.731485 5.887161 4.953340 5.672726 37 H 8.584115 6.512259 6.822908 6.313055 7.062735 38 H 10.042714 8.284349 8.555778 8.276362 8.887684 39 H 8.571670 7.222322 6.938263 7.082902 7.252999 40 H 6.814676 5.094082 4.631219 4.624932 4.828070 41 H 3.973029 3.814049 2.730084 3.885560 3.859582 42 H 5.521870 6.140454 5.439660 6.175706 6.086723 43 H 5.039728 5.098691 4.701032 5.080815 5.349918 44 H 2.729844 1.090388 2.191693 2.809266 4.232660 45 H 3.304383 1.090744 2.178131 2.738186 4.173943 46 H 6.080014 4.220988 2.791559 2.170961 1.092549 47 H 6.840535 4.710031 3.514531 2.169914 1.092650 48 H 5.877640 4.250829 2.830025 2.175042 1.092824 16 17 18 19 20 16 C 0.000000 17 C 2.434703 0.000000 18 C 2.229810 1.371699 0.000000 19 C 7.737539 6.607223 5.696595 0.000000 20 C 3.597325 2.534749 1.469402 4.227278 0.000000 21 C 4.721765 3.027835 2.502868 3.716436 1.403963 22 C 5.978214 4.404980 3.773967 2.451702 2.424781 23 C 6.325750 5.203890 4.268377 1.428225 2.799052 24 C 5.545865 4.943492 3.764899 2.451085 2.425984 25 C 4.162923 3.763145 2.487422 3.716084 1.403681 26 C 3.868318 6.251793 5.766833 10.311228 6.779037 27 C 4.896138 7.267548 6.593842 10.588633 7.420697 28 C 6.145426 8.552992 7.943586 11.934186 8.801318 29 C 6.580477 8.990034 8.569425 12.961376 9.576960 30 C 5.858127 8.196525 7.956798 12.745923 9.096512 31 C 4.512394 6.833095 6.597483 11.488144 7.757875 32 H 6.786028 7.985260 7.071215 8.844030 7.146074 33 H 5.709355 7.600658 7.186656 11.229836 8.040455 34 H 2.451797 4.228663 3.211620 7.132321 3.822873 35 H 2.117201 4.260007 4.328792 9.796475 5.698839 36 H 3.493746 1.080781 2.216086 6.603372 2.939523 37 H 4.828080 2.742678 2.730729 4.581870 2.164653 38 H 6.864426 5.067476 4.647214 2.677096 3.407714 39 H 6.187919 5.881970 4.634097 2.676611 3.409296 40 H 3.787585 4.034861 2.689421 4.589964 2.154229 41 H 4.929882 7.188169 6.338680 9.849958 6.980865 42 H 7.644476 10.055500 9.647314 13.988408 10.650996 43 H 6.492644 8.740629 8.644329 13.625220 9.858416 44 H 3.342921 5.085404 4.936838 9.779106 6.044104 45 H 2.539873 3.910833 3.478257 8.018313 4.397501 46 H 2.771823 4.802812 4.210010 8.618494 5.118102 47 H 2.693504 4.482360 4.413039 9.476230 5.610841 48 H 3.439518 5.708978 5.417629 10.275458 6.549717 21 22 23 24 25 21 C 0.000000 22 C 1.385013 0.000000 23 C 2.411505 1.403736 0.000000 24 C 2.793566 2.431631 1.402540 0.000000 25 C 2.418271 2.792040 2.410404 1.385844 0.000000 26 C 8.046122 9.090595 9.051136 7.950399 6.739400 27 C 8.747862 9.662066 9.425419 8.211123 7.123115 28 C 10.130067 11.047831 10.792156 9.558548 8.491361 29 C 10.866238 11.883501 11.756691 10.580571 9.432468 30 C 10.318620 11.433458 11.468349 10.387962 9.153590 31 C 8.956472 10.092538 10.184244 9.153754 7.889981 32 H 7.930267 8.362523 8.064830 7.288779 6.798355 33 H 9.047015 10.006112 10.066885 9.174692 8.125033 34 H 5.161289 6.051204 5.883799 4.755855 3.566087 35 H 6.796015 8.066540 8.397552 7.545979 6.172013 36 H 2.931906 4.251416 5.272266 5.286994 4.290018 37 H 1.084856 2.132426 3.389551 3.878206 3.406824 38 H 2.146111 1.084639 2.161972 3.414510 3.876657 39 H 3.878439 3.414913 2.161054 1.084879 2.147790 40 H 3.400375 3.876174 3.393688 2.141631 1.084164 41 H 8.328217 9.128004 8.757934 7.489265 6.502462 42 H 11.946358 12.954533 12.801789 11.606244 10.477964 43 H 11.031603 12.198754 12.318948 11.286763 10.019883 44 H 6.998588 8.151196 8.465451 7.700274 6.471747 45 H 5.343693 6.432304 6.716069 5.994621 4.812144 46 H 6.473454 7.466603 7.350539 6.197289 4.963659 47 H 6.805507 7.968260 8.129868 7.169726 5.853722 48 H 7.852604 8.960919 8.966773 7.858896 6.573434 26 27 28 29 30 26 C 0.000000 27 C 1.396439 0.000000 28 C 2.410895 1.386691 0.000000 29 C 2.830349 2.430897 1.386623 0.000000 30 C 2.446599 2.787330 2.382698 1.391129 0.000000 31 C 1.396592 2.380526 2.723712 2.396703 1.385913 32 H 5.624785 5.585990 6.408827 7.194760 7.228911 33 H 3.141285 3.641034 4.054367 4.069743 3.621793 34 H 3.194956 3.617085 5.001593 5.881093 5.633535 35 H 2.751568 4.036650 4.987043 5.033453 4.070472 36 H 7.304845 8.343094 9.622290 10.026526 9.187259 37 H 8.343367 9.183629 10.549036 11.169695 10.498690 38 H 10.064761 10.681921 12.068554 12.872905 12.375965 39 H 8.178671 8.256332 9.554425 10.670957 10.619069 40 H 5.929698 6.196594 7.544208 8.537008 8.351418 41 H 2.148628 1.082766 2.147571 3.405748 3.869982 42 H 3.914463 3.407934 2.149922 1.084293 2.164134 43 H 3.413847 3.871157 3.380325 2.163858 1.084348 44 H 2.752630 3.994777 4.938550 5.005235 4.080842 45 H 3.463762 4.482757 5.711406 6.144333 5.448891 46 H 3.357736 3.714838 4.798535 5.490715 5.252470 47 H 4.019417 4.759674 5.671254 5.976951 5.401524 48 H 2.684997 3.220047 3.960058 4.263903 3.864562 31 32 33 34 35 31 C 0.000000 32 H 6.496208 0.000000 33 H 3.124383 4.167664 0.000000 34 H 4.430605 5.047254 4.976382 0.000000 35 H 2.798591 7.139755 4.767588 3.478783 0.000000 36 H 7.827703 8.799366 8.524112 5.273987 5.203096 37 H 9.117126 8.407813 9.223726 5.696555 6.806910 38 H 11.020654 9.124916 10.841278 7.078231 8.932084 39 H 9.458560 7.320574 9.453078 5.030458 8.086081 40 H 7.145243 6.426492 7.550343 2.763850 5.636911 41 H 3.369637 5.227318 4.192595 3.183638 4.527507 42 H 3.390557 7.975601 4.837796 6.935898 6.038802 43 H 2.137099 8.032452 4.143708 6.553130 4.536235 44 H 2.838509 5.162639 2.690507 3.640519 2.571551 45 H 4.122917 4.603165 3.791924 2.552516 3.054996 46 H 4.265288 7.411969 6.262324 2.606009 3.062298 47 H 4.416598 8.597057 6.829512 3.853828 2.507494 48 H 3.074770 7.877929 5.746990 3.705418 2.474629 36 37 38 39 40 36 H 0.000000 37 H 2.315775 0.000000 38 H 4.710842 2.454806 0.000000 39 H 6.300127 4.963057 4.311337 0.000000 40 H 4.762237 4.304161 4.960802 2.470418 0.000000 41 H 8.266130 8.875889 10.171011 7.430226 5.528402 42 H 11.087252 12.253394 13.948480 11.657749 9.563008 43 H 9.680092 11.126606 13.108373 11.571800 9.261392 44 H 5.977066 7.012323 8.954189 8.219931 6.045243 45 H 4.823438 5.465418 7.255575 6.561594 4.504216 46 H 5.811583 6.902573 8.489576 6.426815 4.088740 47 H 5.369483 6.983184 8.894179 7.592140 5.200847 48 H 6.702987 8.125737 9.947276 8.128439 5.740974 41 42 43 44 45 41 H 0.000000 42 H 4.291640 0.000000 43 H 4.953895 2.521067 0.000000 44 H 4.474028 6.005588 4.566366 0.000000 45 H 4.552286 7.203668 6.106435 1.769550 0.000000 46 H 3.563605 6.448214 6.077483 4.769173 4.389302 47 H 4.939842 6.891674 5.968373 4.908760 4.821663 48 H 3.581412 5.161082 4.554962 4.440633 4.742954 46 47 48 46 H 0.000000 47 H 1.775189 0.000000 48 H 1.775917 1.770105 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0724372 0.0651219 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5321406403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-360.chk" B after Tr= 0.022887 0.004751 -0.006429 Rot= 1.000000 -0.000080 0.000572 -0.000411 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3452 1084. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2851 2399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20962266 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000094550 0.000656296 -0.000237769 2 9 -0.000010496 0.001152696 0.000178141 3 9 -0.000567439 0.000123752 0.000280121 4 8 -0.001030060 -0.000890813 0.001549246 5 7 0.001208721 -0.000323505 0.001195129 6 7 -0.000371764 -0.001566048 0.000996517 7 7 -0.000593880 0.000584864 -0.000773078 8 7 0.000106926 0.000077320 -0.000954271 9 7 -0.000205274 0.000393168 -0.000719260 10 6 -0.002669113 0.000199034 -0.001388471 11 6 0.001647332 0.000809313 0.000489754 12 6 0.001379648 0.000030787 -0.000453900 13 6 -0.001043098 -0.000022775 0.000030419 14 6 0.000281144 0.000039916 0.000602031 15 6 0.000150938 0.000004390 0.000189036 16 6 -0.000114442 -0.000796367 0.000100666 17 6 -0.000060952 -0.000162730 -0.000219400 18 6 0.000669548 -0.000144352 -0.000233229 19 6 0.000284381 -0.000721513 0.001430057 20 6 0.000408070 -0.000088252 0.000043415 21 6 0.000375640 -0.000229021 -0.000766990 22 6 0.000540404 -0.000150510 -0.000616313 23 6 0.000138981 0.000140667 -0.000280426 24 6 -0.000686847 0.000195115 0.000620671 25 6 -0.000748051 0.000262451 0.000198872 26 6 -0.000285405 -0.001010967 -0.000484892 27 6 0.000011293 0.000128631 0.000351487 28 6 0.000372509 0.000062195 -0.000157653 29 6 0.000296398 -0.000184411 -0.000132285 30 6 0.000017216 -0.000080717 0.000198284 31 6 0.000029336 -0.000001223 -0.000146378 32 1 -0.000275720 -0.000061494 -0.000148058 33 1 0.000246159 0.000166466 -0.000299475 34 1 0.000560168 0.001067773 -0.000125122 35 1 0.000221291 -0.000109810 0.000146225 36 1 0.000082810 -0.000021151 -0.000131927 37 1 -0.000112977 0.000134814 -0.000090149 38 1 0.000290310 -0.000110701 0.000025065 39 1 -0.000016893 0.000020625 0.000262016 40 1 -0.000172013 0.000149448 -0.000018104 41 1 0.000020062 0.000012218 0.000067493 42 1 0.000065284 -0.000033035 0.000091488 43 1 -0.000075393 0.000003835 0.000055664 44 1 -0.000422967 0.000444726 -0.000642193 45 1 0.000225903 -0.000006627 0.000067256 46 1 -0.000106521 -0.000006403 -0.000171546 47 1 -0.000157182 -0.000182751 -0.000005336 48 1 0.000190567 0.000044675 0.000027172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669113 RMS 0.000556895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002363220 RMS 0.000521553 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= 5.43D-05 DEPred=-2.85D-04 R=-1.91D-01 Trust test=-1.91D-01 RLast= 1.84D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00288 0.00314 0.00586 0.00774 Eigenvalues --- 0.01051 0.01168 0.01254 0.01450 0.01528 Eigenvalues --- 0.01690 0.01702 0.01706 0.01792 0.01829 Eigenvalues --- 0.02001 0.02062 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02172 0.02173 0.02175 0.02199 Eigenvalues --- 0.02204 0.02209 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02259 0.02260 0.02341 0.02455 Eigenvalues --- 0.02488 0.02524 0.02551 0.04183 0.04453 Eigenvalues --- 0.04798 0.05376 0.05434 0.05544 0.05618 Eigenvalues --- 0.05835 0.06611 0.07214 0.09560 0.12605 Eigenvalues --- 0.14936 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16476 Eigenvalues --- 0.17422 0.17679 0.19570 0.21948 0.22105 Eigenvalues --- 0.22294 0.22679 0.23319 0.23513 0.23694 Eigenvalues --- 0.23725 0.24366 0.24623 0.24854 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25879 0.27190 0.28216 0.29027 0.29216 Eigenvalues --- 0.30319 0.31377 0.33305 0.34052 0.34423 Eigenvalues --- 0.34490 0.34534 0.34570 0.34705 0.35089 Eigenvalues --- 0.35329 0.35415 0.35423 0.35450 0.35486 Eigenvalues --- 0.35499 0.35668 0.35799 0.35840 0.35927 Eigenvalues --- 0.36076 0.38450 0.41003 0.41592 0.42360 Eigenvalues --- 0.42832 0.43006 0.44302 0.45369 0.45896 Eigenvalues --- 0.46623 0.46644 0.46871 0.46887 0.47450 Eigenvalues --- 0.47698 0.48018 0.48214 0.49041 0.51621 Eigenvalues --- 0.52040 0.53615 0.54176 0.56191 0.59284 Eigenvalues --- 0.62370 0.63944 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.55961031D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38050 0.33915 0.28035 Iteration 1 RMS(Cart)= 0.10961527 RMS(Int)= 0.00111069 Iteration 2 RMS(Cart)= 0.00340267 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28504 -0.00045 0.00242 -0.00563 -0.00320 3.28183 R2 3.23907 0.00039 0.00158 -0.00240 -0.00082 3.23825 R3 2.55831 0.00038 0.00227 -0.00405 -0.00178 2.55653 R4 2.54276 -0.00064 -0.00442 0.00808 0.00366 2.54642 R5 2.65478 -0.00022 -0.00410 0.00774 0.00364 2.65842 R6 1.84823 -0.00072 -0.00365 0.00700 0.00336 1.85158 R7 2.55387 -0.00139 -0.00088 0.00032 -0.00056 2.55331 R8 2.54122 0.00108 0.00312 -0.00492 -0.00180 2.53942 R9 2.73549 -0.00079 -0.00448 0.00784 0.00336 2.73885 R10 2.49774 -0.00007 -0.00036 0.00060 0.00025 2.49798 R11 2.56724 -0.00015 -0.00046 0.00068 0.00022 2.56746 R12 2.50178 -0.00222 -0.00414 0.00608 0.00194 2.50372 R13 2.46620 -0.00053 -0.00171 0.00316 0.00146 2.46766 R14 2.60637 -0.00057 -0.00093 0.00137 0.00044 2.60680 R15 2.19883 -0.00075 -0.00084 0.00135 0.00050 2.19933 R16 2.04511 -0.00032 -0.00052 0.00050 -0.00002 2.04510 R17 2.04254 0.00012 0.00041 -0.00069 -0.00028 2.04226 R18 2.93852 -0.00038 -0.00042 0.00047 0.00005 2.93857 R19 2.06053 0.00073 0.00132 -0.00164 -0.00032 2.06021 R20 2.06121 0.00004 0.00093 -0.00181 -0.00088 2.06033 R21 2.96113 -0.00082 -0.00119 0.00218 0.00100 2.96213 R22 2.88244 -0.00024 0.00017 -0.00123 -0.00106 2.88138 R23 2.89946 0.00009 -0.00010 0.00037 0.00026 2.89972 R24 2.84488 -0.00145 -0.00206 0.00289 0.00084 2.84572 R25 2.06565 -0.00027 0.00073 -0.00158 -0.00085 2.06480 R26 2.06462 -0.00011 -0.00033 0.00045 0.00013 2.06475 R27 2.06481 0.00023 0.00050 -0.00060 -0.00010 2.06471 R28 2.06514 -0.00001 -0.00001 -0.00001 -0.00003 2.06511 R29 2.59214 0.00042 0.00020 -0.00020 -0.00001 2.59213 R30 2.04238 -0.00015 -0.00030 0.00034 0.00004 2.04242 R31 2.77677 0.00012 0.00007 0.00011 0.00018 2.77694 R32 2.69896 0.00063 0.00142 -0.00200 -0.00057 2.69838 R33 2.65311 -0.00066 -0.00141 0.00200 0.00058 2.65369 R34 2.65257 -0.00101 -0.00166 0.00213 0.00047 2.65304 R35 2.61730 0.00035 0.00001 0.00036 0.00037 2.61767 R36 2.05008 0.00011 0.00052 -0.00087 -0.00034 2.04974 R37 2.65268 -0.00089 -0.00122 0.00135 0.00013 2.65280 R38 2.04967 -0.00003 0.00019 -0.00042 -0.00023 2.04944 R39 2.65042 -0.00056 -0.00110 0.00149 0.00039 2.65080 R40 2.61887 0.00042 0.00015 0.00017 0.00032 2.61919 R41 2.05013 -0.00012 0.00004 -0.00027 -0.00022 2.04990 R42 2.04877 -0.00001 0.00009 -0.00019 -0.00010 2.04867 R43 2.63889 -0.00033 -0.00055 0.00060 0.00005 2.63894 R44 2.63918 0.00048 -0.00009 0.00060 0.00050 2.63968 R45 2.62047 -0.00022 0.00040 -0.00104 -0.00064 2.61982 R46 2.04613 0.00003 -0.00004 0.00016 0.00012 2.04625 R47 2.62034 -0.00033 0.00026 -0.00081 -0.00056 2.61978 R48 2.62885 0.00019 -0.00001 0.00027 0.00025 2.62911 R49 2.04902 -0.00009 -0.00007 0.00001 -0.00006 2.04896 R50 2.61900 -0.00012 -0.00044 0.00077 0.00033 2.61932 R51 2.04912 0.00004 0.00016 -0.00025 -0.00009 2.04903 A1 1.56541 -0.00080 -0.00159 0.00216 0.00058 1.56599 A2 1.85151 0.00007 0.00576 -0.01054 -0.00477 1.84673 A3 1.91133 0.00093 0.00020 0.00185 0.00204 1.91338 A4 2.11108 -0.00052 -0.00399 0.00635 0.00235 2.11343 A5 2.26010 -0.00040 0.00370 -0.00795 -0.00425 2.25584 A6 1.79239 -0.00205 -0.00215 -0.00055 -0.00270 1.78970 A7 1.78792 -0.00123 -0.00071 -0.00206 -0.00277 1.78515 A8 1.96018 -0.00018 0.00026 -0.00015 0.00012 1.96030 A9 2.00519 0.00210 0.00238 0.00064 0.00302 2.00821 A10 2.12415 -0.00108 -0.00096 -0.00088 -0.00184 2.12231 A11 2.15380 -0.00102 -0.00141 0.00023 -0.00118 2.15263 A12 1.92794 0.00025 0.00027 0.00013 0.00040 1.92834 A13 2.14456 0.00025 0.00038 0.00029 0.00067 2.14523 A14 2.21057 -0.00049 -0.00059 -0.00056 -0.00115 2.20942 A15 1.96581 0.00095 0.00059 0.00121 0.00180 1.96761 A16 1.90010 -0.00032 0.00314 -0.00723 -0.00409 1.89600 A17 1.85870 -0.00035 -0.00233 0.00321 0.00088 1.85958 A18 1.93141 -0.00047 -0.00350 0.00577 0.00227 1.93369 A19 1.91244 -0.00013 0.00064 -0.00150 -0.00087 1.91157 A20 1.89274 0.00033 0.00159 -0.00171 -0.00013 1.89262 A21 1.91753 -0.00012 0.00221 -0.00554 -0.00333 1.91420 A22 1.92604 -0.00096 -0.00358 0.00678 0.00322 1.92925 A23 1.87236 0.00055 -0.00051 0.00024 -0.00027 1.87208 A24 1.90593 0.00101 0.00140 0.00059 0.00200 1.90793 A25 1.91528 -0.00089 -0.00132 0.00141 0.00009 1.91537 A26 1.92657 0.00037 0.00176 -0.00355 -0.00179 1.92477 A27 1.94693 0.00049 -0.00182 0.00273 0.00094 1.94786 A28 1.93040 -0.00066 -0.00417 0.00856 0.00440 1.93480 A29 1.88456 0.00004 0.00175 -0.00346 -0.00172 1.88284 A30 1.91409 -0.00055 -0.00102 -0.00123 -0.00223 1.91186 A31 1.90008 -0.00016 0.00278 -0.00575 -0.00297 1.89710 A32 1.88632 0.00087 0.00276 -0.00126 0.00149 1.88781 A33 1.92576 0.00020 -0.00244 0.00506 0.00262 1.92838 A34 1.92422 0.00013 0.00236 -0.00385 -0.00149 1.92273 A35 1.93113 -0.00015 -0.00032 -0.00002 -0.00033 1.93079 A36 1.89641 -0.00011 0.00081 -0.00161 -0.00081 1.89560 A37 1.89733 -0.00012 -0.00154 0.00225 0.00072 1.89804 A38 1.88810 0.00005 0.00115 -0.00191 -0.00076 1.88735 A39 1.98085 0.00095 0.00085 -0.00092 -0.00007 1.98078 A40 2.13957 0.00141 -0.00141 0.00445 0.00302 2.14260 A41 2.16240 -0.00236 0.00069 -0.00409 -0.00342 2.15898 A42 1.92724 0.00041 0.00047 0.00004 0.00051 1.92775 A43 2.10614 -0.00019 0.00138 -0.00305 -0.00167 2.10447 A44 2.24950 -0.00022 -0.00187 0.00306 0.00119 2.25069 A45 1.99099 -0.00039 0.00002 -0.00122 -0.00119 1.98979 A46 2.08846 0.00019 -0.00053 0.00171 0.00118 2.08964 A47 2.20366 0.00019 0.00049 -0.00048 0.00001 2.20367 A48 2.11441 0.00021 0.00130 -0.00219 -0.00089 2.11352 A49 2.09306 0.00017 -0.00030 0.00108 0.00079 2.09385 A50 2.07571 -0.00038 -0.00101 0.00111 0.00010 2.07581 A51 2.10801 0.00026 0.00060 -0.00061 -0.00001 2.10800 A52 2.09994 -0.00029 -0.00156 0.00226 0.00070 2.10064 A53 2.07511 0.00002 0.00093 -0.00160 -0.00067 2.07444 A54 2.08918 0.00028 0.00141 -0.00216 -0.00074 2.08844 A55 2.09780 0.00018 0.00178 -0.00276 -0.00098 2.09682 A56 2.09616 -0.00046 -0.00319 0.00492 0.00172 2.09789 A57 2.09315 0.00013 0.00084 -0.00124 -0.00040 2.09275 A58 2.09374 0.00055 0.00216 -0.00318 -0.00102 2.09272 A59 2.09629 -0.00068 -0.00300 0.00442 0.00142 2.09771 A60 2.08807 0.00048 0.00234 -0.00350 -0.00117 2.08690 A61 2.09610 -0.00048 -0.00309 0.00473 0.00164 2.09774 A62 2.09901 -0.00000 0.00076 -0.00123 -0.00048 2.09853 A63 2.10907 0.00003 -0.00036 0.00077 0.00040 2.10947 A64 2.08424 -0.00024 -0.00209 0.00343 0.00134 2.08558 A65 2.08984 0.00021 0.00246 -0.00422 -0.00175 2.08808 A66 2.10219 -0.00125 -0.00155 0.00061 -0.00092 2.10127 A67 2.14022 0.00112 0.00066 0.00053 0.00121 2.14143 A68 2.04077 0.00013 0.00081 -0.00112 -0.00029 2.04048 A69 2.09530 0.00007 0.00028 -0.00059 -0.00031 2.09499 A70 2.08760 -0.00008 -0.00162 0.00293 0.00131 2.08890 A71 2.10029 0.00001 0.00133 -0.00234 -0.00101 2.09928 A72 2.06918 0.00005 0.00176 -0.00331 -0.00155 2.06763 A73 2.07679 -0.00009 -0.00031 0.00047 0.00016 2.07695 A74 2.13722 0.00004 -0.00145 0.00284 0.00139 2.13861 A75 2.06187 -0.00000 0.00118 -0.00231 -0.00113 2.06074 A76 2.10219 -0.00007 -0.00252 0.00471 0.00219 2.10438 A77 2.11913 0.00007 0.00134 -0.00241 -0.00106 2.11807 A78 2.08252 0.00012 -0.00020 0.00065 0.00045 2.08297 A79 2.11859 0.00003 0.00142 -0.00263 -0.00120 2.11738 A80 2.08207 -0.00015 -0.00122 0.00197 0.00076 2.08283 A81 2.08201 0.00075 0.00124 -0.00117 0.00007 2.08208 A82 2.05249 -0.00039 -0.00063 0.00067 0.00004 2.05253 A83 2.14869 -0.00036 -0.00061 0.00050 -0.00011 2.14858 A84 3.13294 0.00078 0.00640 0.00264 0.00904 3.14199 A85 3.14674 -0.00032 -0.00407 0.00326 -0.00081 3.14593 D1 0.00589 -0.00017 -0.00499 0.00821 0.00323 0.00911 D2 3.11950 -0.00033 0.00202 -0.01305 -0.01107 3.10843 D3 0.00277 0.00015 0.00350 -0.00481 -0.00131 0.00146 D4 -3.11463 0.00008 0.00395 -0.00649 -0.00254 -3.11717 D5 1.28087 -0.00012 -0.04149 0.06673 0.02524 1.30611 D6 -0.82167 -0.00069 -0.04239 0.06523 0.02285 -0.79882 D7 -2.92122 -0.00092 -0.04214 0.06547 0.02333 -2.89788 D8 0.00152 0.00008 0.00148 -0.00196 -0.00048 0.00103 D9 3.10718 0.00011 -0.00087 0.00435 0.00348 3.11066 D10 -0.00272 -0.00007 -0.00127 0.00120 -0.00006 -0.00278 D11 -3.12872 -0.00010 -0.00599 0.01037 0.00439 -3.12433 D12 -3.10438 -0.00011 0.00158 -0.00622 -0.00464 -3.10903 D13 0.05280 -0.00014 -0.00314 0.00294 -0.00019 0.05260 D14 -1.57046 -0.00011 -0.01200 0.02389 0.01189 -1.55857 D15 2.56377 0.00008 -0.01019 0.02090 0.01071 2.57449 D16 0.52629 0.00005 -0.01239 0.02484 0.01245 0.53874 D17 1.52724 -0.00004 -0.01501 0.03191 0.01690 1.54414 D18 -0.62171 0.00016 -0.01320 0.02892 0.01572 -0.60598 D19 -2.65920 0.00012 -0.01540 0.03286 0.01746 -2.64173 D20 0.00013 -0.00007 -0.00127 0.00217 0.00089 0.00102 D21 3.13258 0.00002 -0.00002 0.00041 0.00039 3.13298 D22 -0.00169 0.00003 0.00055 -0.00148 -0.00092 -0.00262 D23 -3.13397 -0.00006 -0.00073 0.00032 -0.00041 -3.13438 D24 0.00258 0.00002 0.00044 0.00011 0.00055 0.00313 D25 3.12786 0.00007 0.00539 -0.00947 -0.00408 3.12378 D26 -0.01288 0.00015 0.00501 -0.00922 -0.00421 -0.01709 D27 -3.12607 0.00023 -0.00206 0.01221 0.01012 -3.11595 D28 0.01528 -0.00004 -0.00225 0.00545 0.00320 0.01847 D29 -3.13922 -0.00007 -0.00380 0.00697 0.00317 -3.13605 D30 0.93589 0.00029 -0.01812 0.02503 0.00691 0.94281 D31 3.05055 -0.00032 -0.02024 0.03031 0.01006 3.06062 D32 -1.11872 0.00022 -0.01802 0.02719 0.00917 -1.10955 D33 3.06726 0.00020 -0.01619 0.02073 0.00455 3.07181 D34 -1.10126 -0.00042 -0.01831 0.02601 0.00770 -1.09356 D35 1.01265 0.00012 -0.01609 0.02289 0.00680 1.01946 D36 -1.12959 0.00023 -0.01600 0.02126 0.00526 -1.12433 D37 0.98507 -0.00039 -0.01812 0.02653 0.00841 0.99348 D38 3.09898 0.00015 -0.01590 0.02341 0.00751 3.10650 D39 -1.02681 -0.00053 -0.01241 -0.07076 -0.08317 -1.10998 D40 1.10860 -0.00135 -0.01785 -0.06440 -0.08225 1.02635 D41 -3.11390 -0.00064 -0.01585 -0.06312 -0.07897 3.09031 D42 -3.13629 -0.00043 -0.01381 -0.06854 -0.08236 3.06454 D43 -1.00088 -0.00126 -0.01926 -0.06218 -0.08144 -1.08232 D44 1.05980 -0.00055 -0.01726 -0.06090 -0.07816 0.98164 D45 1.03986 -0.00021 -0.01418 -0.06845 -0.08262 0.95724 D46 -3.10791 -0.00103 -0.01963 -0.06208 -0.08170 3.09357 D47 -1.04723 -0.00033 -0.01763 -0.06080 -0.07843 -1.12566 D48 -0.03651 0.00032 0.01497 0.00876 0.02373 -0.01278 D49 3.11001 0.00069 0.02326 0.00139 0.02465 3.13466 D50 2.04603 0.00001 0.01659 0.00305 0.01963 2.06566 D51 -1.09063 0.00038 0.02488 -0.00433 0.02055 -1.07008 D52 -2.13572 0.00093 0.01860 0.00244 0.02103 -2.11469 D53 1.01080 0.00130 0.02689 -0.00494 0.02195 1.03275 D54 1.01361 -0.00041 -0.00844 0.01716 0.00872 1.02232 D55 3.10843 -0.00034 -0.00748 0.01592 0.00843 3.11687 D56 -1.08683 -0.00030 -0.00473 0.01105 0.00632 -1.08051 D57 -1.13115 0.00047 -0.00122 0.00526 0.00404 -1.12711 D58 0.96368 0.00054 -0.00027 0.00402 0.00376 0.96743 D59 3.05160 0.00059 0.00249 -0.00084 0.00164 3.05324 D60 3.09149 -0.00017 -0.00560 0.01086 0.00526 3.09675 D61 -1.09686 -0.00010 -0.00465 0.00962 0.00497 -1.09189 D62 0.99106 -0.00006 -0.00190 0.00476 0.00286 0.99392 D63 2.38753 -0.00005 -0.01144 0.01072 -0.00072 2.38681 D64 -0.78498 -0.00016 -0.00372 -0.01271 -0.01641 -0.80139 D65 -1.74115 -0.00025 -0.01720 0.01912 0.00191 -1.73924 D66 1.36953 -0.00036 -0.00948 -0.00430 -0.01378 1.35575 D67 0.32792 -0.00025 -0.01282 0.01077 -0.00205 0.32587 D68 -2.84458 -0.00036 -0.00509 -0.01265 -0.01774 -2.86233 D69 -0.01056 -0.00010 -0.00153 0.00081 -0.00072 -0.01127 D70 -3.13824 -0.00007 0.00014 -0.00085 -0.00070 -3.13894 D71 3.10430 -0.00002 -0.00196 0.00255 0.00059 3.10490 D72 -0.02338 0.00001 -0.00029 0.00089 0.00061 -0.02278 D73 2.85796 0.00005 -0.00013 0.00162 0.00149 2.85945 D74 -0.28407 0.00003 -0.00138 0.00351 0.00213 -0.28194 D75 -0.29825 0.00001 -0.00189 0.00334 0.00146 -0.29679 D76 2.84291 -0.00000 -0.00314 0.00523 0.00209 2.84501 D77 3.13091 -0.00001 -0.00249 0.00447 0.00198 3.13289 D78 -0.02818 -0.00004 -0.00451 0.00757 0.00306 -0.02512 D79 -0.01025 0.00000 -0.00125 0.00260 0.00135 -0.00891 D80 3.11384 -0.00003 -0.00328 0.00570 0.00243 3.11627 D81 -3.13435 0.00002 0.00260 -0.00449 -0.00189 -3.13624 D82 -0.00254 0.00005 0.00393 -0.00670 -0.00276 -0.00530 D83 0.00682 0.00001 0.00138 -0.00264 -0.00126 0.00556 D84 3.13863 0.00003 0.00271 -0.00485 -0.00214 3.13649 D85 0.00693 -0.00002 -0.00015 -0.00009 -0.00024 0.00668 D86 3.13915 -0.00002 -0.00056 0.00056 0.00000 3.13915 D87 -3.11741 0.00002 0.00188 -0.00319 -0.00132 -3.11873 D88 0.01481 0.00001 0.00147 -0.00255 -0.00108 0.01374 D89 3.13814 0.00002 0.00163 -0.00293 -0.00131 3.13683 D90 -0.00008 0.00002 0.00145 -0.00242 -0.00097 -0.00105 D91 0.00591 0.00002 0.00200 -0.00354 -0.00154 0.00437 D92 -3.13231 0.00002 0.00183 -0.00303 -0.00120 -3.13351 D93 -3.14152 -0.00001 -0.00149 0.00289 0.00139 -3.14012 D94 0.00476 -0.00003 -0.00239 0.00413 0.00174 0.00650 D95 -0.00330 -0.00001 -0.00132 0.00238 0.00106 -0.00224 D96 -3.14021 -0.00003 -0.00221 0.00362 0.00140 -3.13880 D97 -0.00014 -0.00000 -0.00011 0.00018 0.00007 -0.00007 D98 -3.13191 -0.00002 -0.00142 0.00235 0.00093 -3.13098 D99 3.13676 0.00002 0.00078 -0.00105 -0.00027 3.13649 D100 0.00498 -0.00000 -0.00053 0.00112 0.00059 0.00557 D101 -3.13097 0.00008 0.00315 -0.00324 -0.00009 -3.13106 D102 0.01180 0.00017 0.00043 0.00300 0.00343 0.01523 D103 0.00596 -0.00027 -0.00469 0.00373 -0.00095 0.00501 D104 -3.13445 -0.00019 -0.00740 0.00997 0.00257 -3.13189 D105 -0.01296 0.00043 0.00025 0.00428 0.00454 -0.00842 D106 3.13132 -0.00012 -0.00404 0.00443 0.00041 3.13173 D107 3.13340 0.00079 0.00829 -0.00286 0.00543 3.13883 D108 -0.00550 0.00024 0.00400 -0.00270 0.00130 -0.00420 D109 3.13849 0.00012 0.00238 -0.00229 0.00008 3.13857 D110 -0.00257 0.00010 0.00230 -0.00252 -0.00021 -0.00278 D111 -0.00429 0.00004 0.00512 -0.00858 -0.00346 -0.00775 D112 3.13784 0.00002 0.00505 -0.00880 -0.00375 3.13408 D113 3.14044 0.00009 0.00101 -0.00023 0.00078 3.14123 D114 0.00169 -0.00008 -0.00149 0.00166 0.00016 0.00185 D115 -0.00169 0.00011 0.00108 -0.00000 0.00108 -0.00061 D116 -3.14044 -0.00005 -0.00142 0.00188 0.00045 -3.13999 D117 0.00227 -0.00014 -0.00185 0.00111 -0.00074 0.00153 D118 -3.13710 -0.00026 -0.00269 0.00072 -0.00196 -3.13906 D119 3.14099 0.00002 0.00068 -0.00078 -0.00010 3.14089 D120 0.00163 -0.00009 -0.00015 -0.00117 -0.00133 0.00030 D121 -3.13755 -0.00058 -0.00495 0.00043 -0.00452 3.14111 D122 0.00140 -0.00004 -0.00074 0.00028 -0.00046 0.00094 D123 0.00186 -0.00046 -0.00414 0.00081 -0.00332 -0.00147 D124 3.14080 0.00008 0.00008 0.00066 0.00074 3.14154 Item Value Threshold Converged? Maximum Force 0.002363 0.000002 NO RMS Force 0.000522 0.000001 NO Maximum Displacement 0.421885 0.000006 NO RMS Displacement 0.110018 0.000004 NO Predicted change in Energy=-2.886679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968277 7.963954 6.726310 2 9 0 -1.990687 10.794221 2.751574 3 9 0 2.440375 9.284768 0.013584 4 8 0 1.082596 8.473791 4.542765 5 7 0 1.098415 11.282913 5.063777 6 7 0 2.117072 11.042712 5.918327 7 7 0 2.663064 12.706559 4.487141 8 7 0 -0.488739 7.385305 6.511526 9 7 0 3.772800 4.136005 11.944313 10 6 0 3.028494 11.918727 5.531981 11 6 0 1.440331 12.271644 4.220383 12 6 0 -0.119595 10.498879 5.111945 13 6 0 -0.055043 9.232348 4.212035 14 6 0 -1.358508 8.385550 4.414367 15 6 0 -1.399775 7.177415 3.469228 16 6 0 -1.475759 7.914206 5.839777 17 6 0 -2.185243 7.242410 8.068950 18 6 0 -0.864045 7.008078 7.784222 19 6 0 2.986130 4.626960 11.241014 20 6 0 0.124618 6.399755 8.685280 21 6 0 -0.110379 6.312460 10.066996 22 6 0 0.821659 5.728458 10.909050 23 6 0 2.019124 5.224777 10.377027 24 6 0 2.270419 5.311076 8.999677 25 6 0 1.327764 5.894289 8.167628 26 6 0 0.085508 9.645251 2.750992 27 6 0 1.212402 9.270681 2.016201 28 6 0 1.338397 9.660771 0.691844 29 6 0 0.376603 10.420095 0.043549 30 6 0 -0.753555 10.797249 0.761960 31 6 0 -0.877939 10.407614 2.086326 32 1 0 3.986998 11.996104 6.028447 33 1 0 0.775452 12.647418 3.455738 34 1 0 0.872337 8.033953 5.392688 35 1 0 -2.214020 9.029583 4.197113 36 1 0 -2.736826 7.015068 8.970176 37 1 0 -1.021554 6.716622 10.494699 38 1 0 0.630486 5.668582 11.974904 39 1 0 3.194587 4.919550 8.588181 40 1 0 1.516490 5.952657 7.101670 41 1 0 1.983203 8.671522 2.484598 42 1 0 0.507078 10.706307 -0.994083 43 1 0 -1.539494 11.389155 0.306273 44 1 0 -0.955770 11.136267 4.823638 45 1 0 -0.255898 10.200538 6.151716 46 1 0 -0.530422 6.535595 3.630792 47 1 0 -2.304174 6.590754 3.647151 48 1 0 -1.406059 7.504415 2.426508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.976406 0.000000 3 F 8.721167 5.423038 0.000000 4 O 4.630052 4.247097 4.797366 0.000000 5 N 5.506132 3.889429 5.594452 2.857073 0.000000 6 N 5.999364 5.192664 6.169350 3.092194 1.351152 7 N 7.695335 5.322277 5.636573 4.518550 2.192579 8 N 2.555205 5.292806 7.376376 2.744070 4.450436 9 N 9.344671 12.730124 13.062442 8.990912 10.274843 10 C 7.282027 5.846996 6.142990 4.078314 2.085348 11 C 6.653697 4.013983 5.255347 3.828262 1.343804 12 C 4.140895 3.026477 5.832735 2.422851 1.449337 13 C 4.051831 2.884287 4.884347 1.406774 2.502149 14 C 2.848540 2.994366 5.882771 2.446071 3.853949 15 C 3.699652 3.734366 5.579352 2.999207 5.063462 16 C 1.736671 4.254014 7.152557 2.922424 4.310074 17 C 1.713607 6.397476 9.510861 4.962767 6.011583 18 C 2.541785 6.397792 8.745589 4.055216 5.433810 19 C 8.183707 11.613545 12.167506 7.955382 9.274882 20 C 3.981241 7.680802 9.427850 4.730728 6.157012 21 C 4.696296 8.782775 10.789441 6.050758 7.155332 22 C 6.070945 10.005781 11.574919 6.937905 8.068195 23 C 6.760547 10.258890 11.138310 6.743278 8.110447 24 C 6.296816 9.341343 9.826952 5.592652 7.247602 25 C 4.981655 8.022163 8.900657 4.455735 6.222842 26 C 5.287297 2.372913 3.628878 2.361557 3.009467 27 C 6.432009 3.622393 2.349168 2.652434 3.653737 28 C 7.605354 4.075536 1.347505 4.037814 4.669340 29 C 7.866393 3.616273 2.355636 4.952723 5.144721 30 C 6.964627 2.342876 3.612319 4.802540 4.708640 31 C 5.645391 1.352859 4.070412 3.690184 3.679312 32 H 8.069764 6.922076 6.776574 4.800988 3.127801 33 H 6.829860 3.403192 5.091936 4.323786 2.133534 34 H 4.066173 4.774041 5.740910 0.979814 3.273383 35 H 2.846279 2.292032 6.263420 3.360961 4.098882 36 H 2.447221 7.315034 10.591293 6.026428 6.941435 37 H 4.421123 8.804659 11.332877 6.552909 7.405417 38 H 6.765174 10.872560 12.626389 7.956777 8.916465 39 H 7.121506 9.770610 9.651305 5.784335 7.570188 40 H 4.929437 7.393535 7.886538 3.618339 5.721837 41 H 6.558195 4.513195 2.586695 2.255269 3.775496 42 H 8.899610 4.502944 2.602653 5.997669 6.113904 43 H 7.415545 2.556760 4.511482 5.772570 5.440928 44 H 4.211165 2.341261 6.172396 3.364907 2.073366 45 H 3.562228 3.863020 6.766475 2.713290 2.046780 46 H 4.191131 4.587079 5.428423 2.681441 5.219539 47 H 3.436266 4.309230 6.555248 3.977206 5.966640 48 H 4.597825 3.357123 4.877183 3.407585 5.244485 6 7 8 9 10 6 N 0.000000 7 N 2.261589 0.000000 8 N 4.529764 6.507514 0.000000 9 N 9.314319 11.414697 7.631110 0.000000 10 C 1.321876 1.358641 5.820855 10.111516 0.000000 11 C 2.202559 1.324911 5.731226 11.458103 2.089761 12 C 2.438992 3.606580 3.433575 10.115244 3.478917 13 C 3.302565 4.419721 2.981161 10.020639 4.297335 14 C 4.626237 5.903343 2.480941 10.054305 5.742664 15 C 5.771206 6.936443 3.182575 10.384256 6.807683 16 C 4.764678 6.475039 1.305830 8.893117 6.034834 17 C 6.130039 8.135868 2.307403 7.756705 7.448973 18 C 5.352280 7.468864 1.379460 6.859701 6.658748 19 C 8.381416 10.535610 6.484693 1.163836 9.260925 20 C 5.760465 7.990235 2.464289 5.390277 6.988194 21 C 6.674449 8.928116 3.733030 4.831185 7.864421 22 C 7.404506 9.660516 4.878576 3.509545 8.491315 23 C 7.330619 9.543714 5.089141 2.591754 8.324799 24 C 6.509215 8.672388 4.255146 3.508393 7.500710 25 C 5.673502 7.857228 2.874976 4.830436 6.792126 26 C 4.013995 4.362295 4.424786 11.334242 4.643680 27 C 4.380081 4.473838 5.162991 11.466819 4.761412 28 C 5.461888 5.043396 6.510367 12.769785 5.601938 29 C 6.158725 5.495574 7.196770 13.879917 6.277046 30 C 5.906680 5.403307 6.690965 13.780605 6.189887 31 C 4.904861 4.856723 5.372916 12.575466 5.423671 32 H 2.101834 2.152480 6.443994 9.839944 1.082218 33 H 3.231001 2.151830 6.214970 12.388872 3.149281 34 H 3.298226 5.085269 1.877517 8.156621 4.445210 35 H 5.076773 6.114754 3.322160 10.945694 6.132942 36 H 7.006855 9.036010 3.352003 7.714255 8.313000 37 H 7.036278 9.249135 4.073904 5.634429 8.251870 38 H 8.232457 10.475261 5.835093 3.496264 9.291180 39 H 6.766261 8.816947 4.894828 3.494552 7.639139 40 H 5.260196 7.332501 2.534106 5.642903 6.351698 41 H 4.175040 4.555646 4.897040 10.642357 4.574223 42 H 7.105397 6.220378 8.267701 14.874000 7.100494 43 H 6.707134 6.072620 7.459228 14.706211 6.960961 44 H 3.263350 3.959167 4.139661 11.048395 4.121693 45 H 2.528777 4.191812 2.847668 9.303931 3.758121 46 H 5.705799 7.000891 3.003727 9.663869 6.727445 47 H 6.672749 7.923516 3.483067 10.573471 7.770278 48 H 6.093012 6.918545 4.188441 11.347042 6.985368 11 12 13 14 15 11 C 0.000000 12 C 2.524073 0.000000 13 C 3.387260 1.555026 0.000000 14 C 4.793001 2.547093 1.567491 0.000000 15 C 5.880612 3.920395 2.565700 1.534464 0.000000 16 C 5.487557 3.008231 2.530904 1.505891 2.483574 17 C 7.297221 4.859565 4.834604 3.917427 4.666757 18 C 6.761377 4.458807 4.285135 3.673942 4.351420 19 C 10.493805 9.038277 8.936715 8.922219 9.281252 20 C 7.493029 5.443453 5.297715 4.937990 5.489602 21 C 8.491139 6.486811 6.542887 6.148800 6.777996 22 C 9.377329 7.566327 7.608933 7.348073 7.898430 23 C 9.375372 7.753152 7.640021 7.546669 7.951060 24 C 8.484114 6.909408 6.611025 6.606555 6.894883 25 C 7.500938 5.712644 5.357379 5.244942 5.582190 26 C 3.300393 2.518897 1.524759 2.537487 2.968525 27 C 3.730436 3.586965 2.535660 3.625498 3.649180 28 C 4.390630 4.729213 3.810114 4.770395 4.623690 29 C 4.691022 5.093236 4.355839 5.123869 5.040413 30 C 4.352891 4.406053 3.852253 4.418409 4.566191 31 C 3.661035 3.120542 2.564575 3.120811 3.552311 32 H 3.135368 4.466068 5.222623 6.649495 7.667247 33 H 1.080718 2.856633 3.595054 4.861715 5.886656 34 H 4.433389 2.671817 1.920970 2.461179 3.097716 35 H 4.885262 2.717051 2.168529 1.092647 2.150194 36 H 8.224400 5.820033 5.894760 4.953118 5.663434 37 H 8.734196 6.640259 6.836292 6.314215 7.050718 38 H 10.217088 8.425830 8.569278 8.276457 8.873842 39 H 8.729740 7.361857 6.950610 7.082694 7.239461 40 H 6.945301 5.225314 4.645005 4.626681 4.816562 41 H 4.033427 3.829352 2.730020 3.869473 3.827060 42 H 5.523758 6.141606 5.439871 6.173950 6.000859 43 H 4.997839 5.089518 4.702169 5.092233 5.269019 44 H 2.719246 1.090217 2.193234 2.810008 4.207621 45 H 3.301018 1.090280 2.177177 2.743777 4.200413 46 H 6.093746 4.250907 2.799340 2.173028 1.092617 47 H 6.828061 4.710779 3.515068 2.168915 1.092596 48 H 5.834928 4.222958 2.828268 2.174912 1.092810 16 17 18 19 20 16 C 0.000000 17 C 2.433904 0.000000 18 C 2.230724 1.371694 0.000000 19 C 7.738721 6.606487 5.695875 0.000000 20 C 3.598841 2.534835 1.469496 4.226444 0.000000 21 C 4.722206 3.026889 2.502590 3.715858 1.404272 22 C 5.979394 4.404507 3.774066 2.451211 2.425213 23 C 6.327233 5.203342 4.267958 1.427922 2.798524 24 C 5.549333 4.944616 3.765901 2.450276 2.426629 25 C 4.166377 3.764092 2.488284 3.715105 1.403931 26 C 3.869711 6.261839 5.761053 10.279948 6.763915 27 C 4.866823 7.231434 6.534605 10.478904 7.341805 28 C 6.121371 8.525620 7.886023 11.804206 8.717942 29 C 6.580804 9.003765 8.549800 12.874520 9.534471 30 C 5.883685 8.250983 7.980112 12.722747 9.104293 31 C 4.545642 6.893427 6.634987 11.495882 7.785515 32 H 6.821964 8.053434 7.176055 9.081678 7.300402 33 H 5.758028 7.698152 7.295607 11.394094 8.173432 34 H 2.393279 4.139772 3.128398 7.090744 3.751113 35 H 2.118357 4.264497 4.333158 9.800061 5.703408 36 H 3.492583 1.080804 2.216719 6.603938 2.940686 37 H 4.827920 2.741329 2.730649 4.580961 2.165205 38 H 6.864320 5.065743 4.646471 2.678177 3.407660 39 H 6.191432 5.882844 4.634738 2.677048 3.409567 40 H 3.793890 4.037564 2.691977 4.588190 2.155233 41 H 4.878029 7.113598 6.241785 9.697379 6.860300 42 H 7.643894 10.069048 9.623695 13.885307 10.601073 43 H 6.534448 8.824491 8.693089 13.630009 9.892985 44 H 3.418274 5.215915 5.080887 9.954515 6.205970 45 H 2.610111 4.018542 3.636856 8.214407 4.583633 46 H 2.770171 4.789078 4.193510 8.597936 5.098566 47 H 2.691729 4.471141 4.400395 9.461002 5.596271 48 H 3.438487 5.702010 5.407885 10.259951 6.537237 21 22 23 24 25 21 C 0.000000 22 C 1.385211 0.000000 23 C 2.411214 1.403803 0.000000 24 C 2.794662 2.432862 1.402744 0.000000 25 C 2.418826 2.792675 2.409911 1.386016 0.000000 26 C 8.041752 9.079487 9.024183 7.912330 6.704689 27 C 8.678485 9.580333 9.323280 8.097333 7.018075 28 C 10.060000 10.959991 10.674465 9.423831 8.371012 29 C 10.843398 11.843506 11.682036 10.483360 9.348170 30 C 10.349430 11.451523 11.453808 10.349033 9.122216 31 C 9.002806 10.130330 10.197573 9.147747 7.887805 32 H 8.087161 8.551201 8.284537 7.514283 6.991406 33 H 9.199191 10.169857 10.224802 9.316227 8.252982 34 H 5.077245 5.978973 5.835258 4.730651 3.533535 35 H 6.801734 8.072352 8.401630 7.549973 6.175702 36 H 2.931706 4.251755 5.272896 5.289325 4.291984 37 H 1.084674 2.132038 3.388977 3.879141 3.407461 38 H 2.145595 1.084518 2.162981 3.416016 3.877176 39 H 3.879419 3.416365 2.162140 1.084762 2.147559 40 H 3.401370 3.876751 3.392701 2.140669 1.084109 41 H 8.212247 8.999010 8.612304 7.336303 6.359202 42 H 11.917827 12.905910 12.713599 11.493177 10.381040 43 H 11.094454 12.248976 12.332211 11.270925 10.010776 44 H 7.174719 8.332819 8.639203 7.860053 6.623830 45 H 5.519759 6.617617 6.912827 6.196773 5.011553 46 H 6.453754 7.446652 7.330083 6.178113 4.944392 47 H 6.790036 7.952959 8.114680 7.156396 5.840441 48 H 7.840701 8.948199 8.952060 7.844346 6.559478 26 27 28 29 30 26 C 0.000000 27 C 1.396464 0.000000 28 C 2.410408 1.386350 0.000000 29 C 2.831142 2.431269 1.386328 0.000000 30 C 2.446912 2.787207 2.381756 1.391264 0.000000 31 C 1.396857 2.380559 2.722958 2.397284 1.386086 32 H 5.611581 5.587882 6.399077 7.165037 7.186513 33 H 3.160016 3.696694 4.108050 4.094274 3.607967 34 H 3.192794 3.611897 4.996167 5.878155 5.632315 35 H 2.785344 4.068768 5.030405 5.088904 4.130119 36 H 7.318584 8.309149 9.598852 10.048498 9.252733 37 H 8.352691 9.132289 10.503969 11.175737 10.556968 38 H 10.059396 10.606107 11.989419 12.845177 12.407616 39 H 8.128431 8.127258 9.395571 10.545509 10.553905 40 H 5.883141 6.079781 7.407273 8.430564 8.295487 41 H 2.149502 1.082830 2.146708 3.405494 3.869889 42 H 3.915246 3.408858 2.150950 1.084261 2.163597 43 H 3.414453 3.871011 3.379088 2.163222 1.084299 44 H 2.757399 4.007878 4.950961 5.013718 4.080816 45 H 3.462632 4.485869 5.713434 6.144751 5.445475 46 H 3.289890 3.622849 4.679383 5.364732 5.142148 47 H 3.980406 4.712570 5.605994 5.902234 5.331356 48 H 2.629304 3.185025 3.897560 4.166241 3.746898 31 32 33 34 35 31 C 0.000000 32 H 6.459970 0.000000 33 H 3.102533 4.166181 0.000000 34 H 4.430548 5.079758 5.004520 0.000000 35 H 2.852982 7.113835 4.751348 3.456338 0.000000 36 H 7.896342 8.869853 8.629513 5.182914 5.207084 37 H 9.183942 8.538497 9.378195 5.599348 6.814056 38 H 11.068774 9.309353 11.013690 6.998503 8.937650 39 H 9.432838 7.566887 9.587186 5.030262 8.088688 40 H 7.122752 6.616530 7.659098 2.768997 5.640977 41 H 3.370277 5.256130 4.267262 3.177657 4.547262 42 H 3.390636 7.942880 4.862185 6.932945 6.096253 43 H 2.137679 7.978331 4.106255 6.553314 4.600131 44 H 2.833702 5.159635 2.674296 3.645564 2.532557 45 H 4.117913 4.608841 3.784072 2.557954 3.004306 46 H 4.183142 7.481509 6.252226 2.705011 3.061894 47 H 4.363341 8.629439 6.797346 3.901274 2.501693 48 H 2.970387 7.888871 5.680562 3.777528 2.472646 36 37 38 39 40 36 H 0.000000 37 H 2.314174 0.000000 38 H 4.709587 2.453290 0.000000 39 H 6.302283 4.963882 4.313416 0.000000 40 H 4.765578 4.305573 4.961262 2.468408 0.000000 41 H 8.190557 8.775643 10.045566 7.266255 5.378419 42 H 11.110113 12.257505 13.913610 11.512126 9.442315 43 H 9.779032 11.220734 13.175384 11.526375 9.223447 44 H 6.111482 7.190168 9.140700 8.369278 6.178293 45 H 4.924017 5.620089 7.431946 6.762473 4.699815 46 H 5.797166 6.883837 8.468980 6.408041 4.071444 47 H 5.357408 6.967774 8.877731 7.579121 5.190216 48 H 6.695520 8.115674 9.934267 8.112563 5.727685 41 42 43 44 45 41 H 0.000000 42 H 4.291913 0.000000 43 H 4.953789 2.519060 0.000000 44 H 4.492620 6.014206 4.561938 0.000000 45 H 4.560615 7.204192 6.101610 1.768954 0.000000 46 H 3.492027 6.313534 5.968895 4.771790 4.456706 47 H 4.905377 6.810431 5.896682 4.885079 4.847558 48 H 3.585054 5.060894 4.427687 4.374853 4.740160 46 47 48 46 H 0.000000 47 H 1.774685 0.000000 48 H 1.776416 1.769564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2271476 0.0718972 0.0653867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6507600457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-360.chk" B after Tr= -0.033591 -0.002926 0.000539 Rot= 0.999999 -0.000164 -0.000514 0.000962 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2230 1106. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1359 745. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20964524 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 -0.000510611 0.000963921 -0.000251054 2 9 -0.000842683 0.000548337 0.000651417 3 9 -0.001708980 0.000565619 0.000810088 4 8 -0.002759328 0.000551087 0.000355540 5 7 -0.000672613 -0.001735766 0.001399670 6 7 -0.000256912 -0.000849227 0.000343329 7 7 -0.001615009 -0.000583065 -0.000501490 8 7 -0.000537111 0.001017618 0.000734035 9 7 -0.000866407 0.000720420 -0.000804843 10 6 -0.001452807 0.000320514 -0.000849392 11 6 0.002456414 0.001888581 0.000336091 12 6 0.001759044 -0.000010449 -0.000387709 13 6 0.001126195 -0.000254731 0.000360570 14 6 0.000807647 0.000011773 0.000284200 15 6 -0.000165985 -0.000362036 0.000296405 16 6 0.000563868 -0.000747506 -0.000699174 17 6 -0.000033253 -0.000249881 -0.000058692 18 6 0.000475070 -0.000024247 -0.000278885 19 6 0.001358845 -0.001272136 0.001407324 20 6 0.000488885 -0.000057927 0.000153224 21 6 0.000616765 -0.000385776 -0.000941716 22 6 0.000362651 0.000014137 -0.001227781 23 6 0.000063067 0.000149643 0.000058770 24 6 -0.001256164 0.000425970 0.000804352 25 6 -0.000757223 0.000212022 0.000242623 26 6 0.000080149 -0.000095969 -0.000805765 27 6 -0.000236413 0.000002997 0.000325812 28 6 0.001729260 -0.000436788 -0.001064368 29 6 0.000036285 -0.000108248 -0.000012343 30 6 0.000101516 -0.000116280 0.000223659 31 6 0.000853030 0.000068043 -0.000431854 32 1 -0.000194714 -0.000026397 -0.000139103 33 1 0.000167945 0.000042799 -0.000414599 34 1 0.001363207 -0.000596138 -0.000842665 35 1 -0.000274902 0.000443165 -0.000161274 36 1 0.000160396 -0.000090189 -0.000109588 37 1 -0.000189936 0.000254900 -0.000133140 38 1 0.000432677 -0.000180674 0.000090392 39 1 0.000072519 -0.000021700 0.000379636 40 1 -0.000310148 0.000321250 -0.000146552 41 1 -0.000042788 0.000237768 0.000218406 42 1 0.000211072 -0.000096396 0.000102180 43 1 -0.000172027 0.000022819 0.000133390 44 1 -0.000450612 0.000300752 -0.000625453 45 1 -0.000056760 -0.000400241 0.000855155 46 1 0.000155789 0.000214678 0.000016844 47 1 -0.000150626 -0.000381320 0.000070856 48 1 0.000071717 -0.000215721 0.000233472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759328 RMS 0.000709216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002755248 RMS 0.000516201 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= -2.26D-05 DEPred=-2.89D-04 R= 7.82D-02 Trust test= 7.82D-02 RLast= 2.60D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00444 0.00601 0.00801 Eigenvalues --- 0.01073 0.01168 0.01267 0.01483 0.01564 Eigenvalues --- 0.01693 0.01704 0.01752 0.01792 0.01854 Eigenvalues --- 0.02001 0.02069 0.02078 0.02131 0.02138 Eigenvalues --- 0.02171 0.02173 0.02175 0.02178 0.02204 Eigenvalues --- 0.02209 0.02211 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02267 0.02343 0.02467 Eigenvalues --- 0.02490 0.02523 0.02547 0.04179 0.04491 Eigenvalues --- 0.04900 0.05368 0.05456 0.05544 0.05634 Eigenvalues --- 0.05902 0.06616 0.07247 0.09600 0.12589 Eigenvalues --- 0.15469 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16399 0.16492 Eigenvalues --- 0.17645 0.18744 0.20240 0.21896 0.22077 Eigenvalues --- 0.22294 0.22697 0.23221 0.23519 0.23696 Eigenvalues --- 0.23728 0.24306 0.24616 0.24936 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25169 Eigenvalues --- 0.26076 0.27237 0.27983 0.29026 0.29149 Eigenvalues --- 0.30281 0.31039 0.33343 0.34196 0.34423 Eigenvalues --- 0.34487 0.34567 0.34654 0.34672 0.35287 Eigenvalues --- 0.35388 0.35415 0.35439 0.35453 0.35497 Eigenvalues --- 0.35508 0.35677 0.35809 0.35868 0.35957 Eigenvalues --- 0.36077 0.39216 0.41111 0.41622 0.42364 Eigenvalues --- 0.42845 0.42949 0.44364 0.45370 0.46225 Eigenvalues --- 0.46624 0.46674 0.46873 0.46887 0.47495 Eigenvalues --- 0.47735 0.48022 0.48265 0.49221 0.51787 Eigenvalues --- 0.52006 0.53642 0.54169 0.56373 0.59408 Eigenvalues --- 0.62785 0.63861 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.49414356D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31439 0.23281 0.17399 0.27881 Iteration 1 RMS(Cart)= 0.06441944 RMS(Int)= 0.00034820 Iteration 2 RMS(Cart)= 0.00113433 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28183 0.00014 0.00410 0.00000 0.00410 3.28593 R2 3.23825 0.00047 0.00192 0.00000 0.00193 3.24017 R3 2.55653 0.00117 0.00313 0.00000 0.00313 2.55966 R4 2.54642 -0.00196 -0.00619 0.00000 -0.00619 2.54023 R5 2.65842 -0.00122 -0.00591 0.00000 -0.00591 2.65251 R6 1.85158 -0.00076 -0.00517 0.00000 -0.00517 1.84641 R7 2.55331 -0.00098 -0.00048 0.00000 -0.00048 2.55283 R8 2.53942 0.00149 0.00392 0.00000 0.00392 2.54334 R9 2.73885 -0.00184 -0.00603 0.00000 -0.00603 2.73282 R10 2.49798 -0.00009 -0.00048 0.00000 -0.00047 2.49751 R11 2.56746 -0.00036 -0.00055 0.00000 -0.00055 2.56691 R12 2.50372 -0.00263 -0.00493 0.00000 -0.00493 2.49879 R13 2.46766 -0.00070 -0.00235 0.00000 -0.00235 2.46531 R14 2.60680 -0.00083 -0.00106 0.00000 -0.00106 2.60574 R15 2.19933 -0.00138 -0.00106 0.00000 -0.00106 2.19827 R16 2.04510 -0.00024 -0.00046 0.00000 -0.00046 2.04463 R17 2.04226 0.00021 0.00052 0.00000 0.00052 2.04278 R18 2.93857 -0.00083 -0.00031 0.00000 -0.00031 2.93827 R19 2.06021 0.00069 0.00133 0.00000 0.00133 2.06154 R20 2.06033 0.00093 0.00136 0.00000 0.00136 2.06169 R21 2.96213 -0.00090 -0.00129 0.00000 -0.00129 2.96084 R22 2.88138 0.00002 0.00068 0.00000 0.00068 2.88206 R23 2.89972 0.00021 -0.00025 0.00000 -0.00025 2.89946 R24 2.84572 -0.00108 -0.00203 0.00000 -0.00203 2.84369 R25 2.06480 0.00051 0.00124 0.00000 0.00124 2.06604 R26 2.06475 0.00000 -0.00037 0.00000 -0.00037 2.06437 R27 2.06471 0.00034 0.00051 0.00000 0.00051 2.06522 R28 2.06511 -0.00029 -0.00000 0.00000 -0.00000 2.06511 R29 2.59213 0.00013 0.00011 0.00000 0.00012 2.59224 R30 2.04242 -0.00015 -0.00030 0.00000 -0.00030 2.04213 R31 2.77694 -0.00014 -0.00003 0.00000 -0.00003 2.77691 R32 2.69838 0.00093 0.00162 0.00000 0.00162 2.70000 R33 2.65369 -0.00103 -0.00162 0.00000 -0.00162 2.65207 R34 2.65304 -0.00135 -0.00176 0.00000 -0.00176 2.65129 R35 2.61767 0.00024 -0.00022 0.00000 -0.00022 2.61745 R36 2.04974 0.00020 0.00068 0.00000 0.00068 2.05041 R37 2.65280 -0.00102 -0.00117 0.00000 -0.00117 2.65164 R38 2.04944 0.00002 0.00030 0.00000 0.00030 2.04975 R39 2.65080 -0.00076 -0.00122 0.00000 -0.00123 2.64958 R40 2.61919 0.00037 -0.00006 0.00000 -0.00006 2.61913 R41 2.04990 -0.00007 0.00017 0.00000 0.00017 2.05008 R42 2.04867 0.00011 0.00014 0.00000 0.00014 2.04881 R43 2.63894 -0.00049 -0.00055 0.00000 -0.00055 2.63839 R44 2.63968 -0.00010 -0.00043 0.00000 -0.00043 2.63925 R45 2.61982 0.00008 0.00075 0.00000 0.00075 2.62057 R46 2.04625 -0.00007 -0.00010 0.00000 -0.00010 2.04616 R47 2.61978 -0.00017 0.00059 0.00000 0.00059 2.62037 R48 2.62911 0.00024 -0.00016 0.00000 -0.00016 2.62895 R49 2.04896 -0.00010 -0.00003 0.00000 -0.00003 2.04893 R50 2.61932 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1.93369 -0.00046 -0.00432 0.00000 -0.00431 1.92937 A19 1.91157 -0.00024 0.00095 0.00000 0.00096 1.91253 A20 1.89262 0.00029 0.00148 0.00000 0.00148 1.89410 A21 1.91420 0.00082 0.00413 0.00000 0.00414 1.91834 A22 1.92925 -0.00009 -0.00421 0.00000 -0.00420 1.92505 A23 1.87208 -0.00056 -0.00077 0.00000 -0.00077 1.87131 A24 1.90793 -0.00126 -0.00003 0.00000 -0.00003 1.90790 A25 1.91537 0.00002 -0.00108 0.00000 -0.00108 1.91429 A26 1.92477 0.00110 0.00198 0.00000 0.00198 1.92675 A27 1.94786 0.00077 -0.00205 0.00000 -0.00205 1.94582 A28 1.93480 -0.00109 -0.00521 0.00000 -0.00521 1.92959 A29 1.88284 0.00008 0.00204 0.00000 0.00204 1.88488 A30 1.91186 0.00022 0.00071 0.00000 0.00072 1.91258 A31 1.89710 0.00006 0.00402 0.00000 0.00402 1.90113 A32 1.88781 -0.00004 0.00074 0.00000 0.00074 1.88855 A33 1.92838 -0.00041 -0.00386 0.00000 -0.00385 1.92453 A34 1.92273 0.00028 0.00305 0.00000 0.00305 1.92578 A35 1.93079 0.00022 -0.00008 0.00000 -0.00008 1.93072 A36 1.89560 0.00002 0.00124 0.00000 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0.00218 0.00000 0.00218 2.09900 A56 2.09789 -0.00071 -0.00391 0.00000 -0.00391 2.09398 A57 2.09275 0.00037 0.00102 0.00000 0.00102 2.09377 A58 2.09272 0.00063 0.00252 0.00000 0.00252 2.09524 A59 2.09771 -0.00100 -0.00354 0.00000 -0.00354 2.09416 A60 2.08690 0.00071 0.00279 0.00000 0.00279 2.08970 A61 2.09774 -0.00074 -0.00376 0.00000 -0.00376 2.09398 A62 2.09853 0.00003 0.00097 0.00000 0.00097 2.09951 A63 2.10947 -0.00007 -0.00056 0.00000 -0.00056 2.10891 A64 2.08558 -0.00041 -0.00267 0.00000 -0.00267 2.08291 A65 2.08808 0.00048 0.00324 0.00000 0.00324 2.09133 A66 2.10127 -0.00020 -0.00075 0.00000 -0.00074 2.10053 A67 2.14143 -0.00017 -0.00027 0.00000 -0.00026 2.14117 A68 2.04048 0.00037 0.00096 0.00000 0.00096 2.04144 A69 2.09499 -0.00007 0.00040 0.00000 0.00040 2.09540 A70 2.08890 -0.00018 -0.00225 0.00000 -0.00225 2.08665 A71 2.09928 0.00025 0.00185 0.00000 0.00185 2.10114 A72 2.06763 0.00031 0.00252 0.00000 0.00252 2.07015 A73 2.07695 -0.00017 -0.00038 0.00000 -0.00038 2.07657 A74 2.13861 -0.00014 -0.00215 0.00000 -0.00215 2.13646 A75 2.06074 0.00009 0.00176 0.00000 0.00176 2.06249 A76 2.10438 -0.00028 -0.00360 0.00000 -0.00360 2.10078 A77 2.11807 0.00019 0.00184 0.00000 0.00184 2.11991 A78 2.08297 -0.00001 -0.00048 0.00000 -0.00048 2.08249 A79 2.11738 0.00021 0.00202 0.00000 0.00202 2.11940 A80 2.08283 -0.00020 -0.00154 0.00000 -0.00154 2.08129 A81 2.08208 0.00011 0.00099 0.00000 0.00100 2.08307 A82 2.05253 0.00011 -0.00051 0.00000 -0.00051 2.05203 A83 2.14858 -0.00022 -0.00049 0.00000 -0.00049 2.14809 A84 3.14199 -0.00002 -0.00200 0.00000 -0.00200 3.13998 A85 3.14593 -0.00028 -0.00182 0.00000 -0.00182 3.14411 D1 0.00911 -0.00040 -0.00563 0.00000 -0.00563 0.00348 D2 3.10843 0.00007 0.00841 0.00000 0.00842 3.11684 D3 0.00146 0.00032 0.00331 0.00000 0.00332 0.00478 D4 -3.11717 0.00017 0.00482 0.00000 0.00482 -3.11235 D5 1.30611 -0.00020 -0.05158 0.00000 -0.05158 1.25453 D6 -0.79882 0.00090 -0.05153 0.00000 -0.05153 -0.85035 D7 -2.89788 -0.00004 -0.05103 0.00000 -0.05103 -2.94891 D8 0.00103 0.00006 0.00146 0.00000 0.00146 0.00249 D9 3.11066 0.00010 -0.00299 0.00000 -0.00300 3.10766 D10 -0.00278 -0.00001 -0.00109 0.00000 -0.00108 -0.00386 D11 -3.12433 -0.00018 -0.00785 0.00000 -0.00784 -3.13218 D12 -3.10903 -0.00003 0.00418 0.00000 0.00417 -3.10486 D13 0.05260 -0.00020 -0.00258 0.00000 -0.00259 0.05001 D14 -1.55857 -0.00003 -0.01765 0.00000 -0.01765 -1.57622 D15 2.57449 0.00009 -0.01569 0.00000 -0.01569 2.55880 D16 0.53874 -0.00006 -0.01863 0.00000 -0.01863 0.52011 D17 1.54414 0.00001 -0.02331 0.00000 -0.02331 1.52083 D18 -0.60598 0.00014 -0.02135 0.00000 -0.02135 -0.62733 D19 -2.64173 -0.00002 -0.02429 0.00000 -0.02429 -2.66602 D20 0.00102 -0.00011 -0.00142 0.00000 -0.00143 -0.00040 D21 3.13298 0.00003 -0.00025 0.00000 -0.00025 3.13272 D22 -0.00262 0.00010 0.00080 0.00000 0.00081 -0.00181 D23 -3.13438 -0.00003 -0.00039 0.00000 -0.00039 -3.13478 D24 0.00313 -0.00006 0.00019 0.00000 0.00019 0.00333 D25 3.12378 0.00013 0.00726 0.00000 0.00726 3.13103 D26 -0.01709 0.00036 0.00631 0.00000 0.00631 -0.01078 D27 -3.11595 -0.00011 -0.00778 0.00000 -0.00776 -3.12371 D28 0.01847 -0.00011 -0.00372 0.00000 -0.00372 0.01476 D29 -3.13605 -0.00015 -0.00504 0.00000 -0.00504 -3.14109 D30 0.94281 -0.00008 -0.02265 0.00000 -0.02265 0.92016 D31 3.06062 -0.00046 -0.02525 0.00000 -0.02525 3.03536 D32 -1.10955 0.00011 -0.02351 0.00000 -0.02351 -1.13306 D33 3.07181 0.00003 -0.01917 0.00000 -0.01917 3.05265 D34 -1.09356 -0.00036 -0.02177 0.00000 -0.02177 -1.11534 D35 1.01946 0.00021 -0.02004 0.00000 -0.02003 0.99942 D36 -1.12433 -0.00006 -0.01941 0.00000 -0.01941 -1.14375 D37 0.99348 -0.00044 -0.02202 0.00000 -0.02202 0.97146 D38 3.10650 0.00013 -0.02028 0.00000 -0.02028 3.08621 D39 -1.10998 0.00088 0.04949 0.00000 0.04949 -1.06049 D40 1.02635 0.00093 0.04532 0.00000 0.04531 1.07166 D41 3.09031 0.00030 0.04446 0.00000 0.04446 3.13477 D42 3.06454 0.00073 0.04703 0.00000 0.04703 3.11157 D43 -1.08232 0.00078 0.04286 0.00000 0.04285 -1.03947 D44 0.98164 0.00015 0.04200 0.00000 0.04201 1.02364 D45 0.95724 0.00082 0.04715 0.00000 0.04715 1.00439 D46 3.09357 0.00087 0.04298 0.00000 0.04297 3.13654 D47 -1.12566 0.00024 0.04212 0.00000 0.04213 -1.08353 D48 -0.01278 -0.00011 -0.00723 0.00000 -0.00724 -0.02002 D49 3.13466 0.00011 -0.00162 0.00000 -0.00162 3.13305 D50 2.06566 0.00056 -0.00333 0.00000 -0.00333 2.06233 D51 -1.07008 0.00078 0.00229 0.00000 0.00229 -1.06779 D52 -2.11469 -0.00030 -0.00281 0.00000 -0.00281 -2.11750 D53 1.03275 -0.00008 0.00281 0.00000 0.00281 1.03557 D54 1.02232 -0.00054 -0.01223 0.00000 -0.01224 1.01009 D55 3.11687 -0.00059 -0.01121 0.00000 -0.01121 3.10566 D56 -1.08051 -0.00037 -0.00744 0.00000 -0.00744 -1.08795 D57 -1.12711 0.00017 -0.00473 0.00000 -0.00473 -1.13184 D58 0.96743 0.00013 -0.00370 0.00000 -0.00370 0.96373 D59 3.05324 0.00034 0.00007 0.00000 0.00007 3.05331 D60 3.09675 0.00006 -0.00839 0.00000 -0.00839 3.08836 D61 -1.09189 0.00001 -0.00736 0.00000 -0.00736 -1.09925 D62 0.99392 0.00023 -0.00359 0.00000 -0.00359 0.99033 D63 2.38681 -0.00042 -0.00983 0.00000 -0.00983 2.37698 D64 -0.80139 0.00011 0.00559 0.00000 0.00560 -0.79579 D65 -1.73924 -0.00003 -0.01544 0.00000 -0.01544 -1.75467 D66 1.35575 0.00050 -0.00001 0.00000 -0.00001 1.35574 D67 0.32587 0.00014 -0.00976 0.00000 -0.00976 0.31611 D68 -2.86233 0.00067 0.00567 0.00000 0.00567 -2.85666 D69 -0.01127 -0.00019 -0.00058 0.00000 -0.00058 -0.01185 D70 -3.13894 -0.00014 0.00086 0.00000 0.00086 -3.13808 D71 3.10490 -0.00002 -0.00215 0.00000 -0.00215 3.10274 D72 -0.02278 0.00003 -0.00071 0.00000 -0.00071 -0.02349 D73 2.85945 0.00008 -0.00121 0.00000 -0.00121 2.85824 D74 -0.28194 0.00006 -0.00273 0.00000 -0.00273 -0.28466 D75 -0.29679 0.00003 -0.00271 0.00000 -0.00271 -0.29950 D76 2.84501 0.00001 -0.00423 0.00000 -0.00422 2.84078 D77 3.13289 -0.00004 -0.00341 0.00000 -0.00340 3.12949 D78 -0.02512 -0.00008 -0.00589 0.00000 -0.00589 -0.03101 D79 -0.00891 -0.00002 -0.00190 0.00000 -0.00190 -0.01081 D80 3.11627 -0.00006 -0.00439 0.00000 -0.00439 3.11188 D81 -3.13624 0.00004 0.00345 0.00000 0.00345 -3.13278 D82 -0.00530 0.00009 0.00512 0.00000 0.00512 -0.00018 D83 0.00556 0.00003 0.00197 0.00000 0.00197 0.00753 D84 3.13649 0.00008 0.00364 0.00000 0.00364 3.14013 D85 0.00668 -0.00001 0.00002 0.00000 0.00002 0.00670 D86 3.13915 -0.00002 -0.00052 0.00000 -0.00052 3.13863 D87 -3.11873 0.00004 0.00250 0.00000 0.00250 -3.11623 D88 0.01374 0.00003 0.00196 0.00000 0.00196 0.01570 D89 3.13683 0.00003 0.00219 0.00000 0.00219 3.13903 D90 -0.00105 0.00004 0.00184 0.00000 0.00184 0.00079 D91 0.00437 0.00004 0.00270 0.00000 0.00270 0.00707 D92 -3.13351 0.00004 0.00234 0.00000 0.00234 -3.13116 D93 -3.14012 -0.00003 -0.00213 0.00000 -0.00213 3.14094 D94 0.00650 -0.00005 -0.00314 0.00000 -0.00314 0.00336 D95 -0.00224 -0.00003 -0.00178 0.00000 -0.00178 -0.00402 D96 -3.13880 -0.00006 -0.00279 0.00000 -0.00279 3.14159 D97 -0.00007 -0.00000 -0.00014 0.00000 -0.00014 -0.00021 D98 -3.13098 -0.00005 -0.00179 0.00000 -0.00179 -3.13277 D99 3.13649 0.00002 0.00086 0.00000 0.00086 3.13735 D100 0.00557 -0.00002 -0.00078 0.00000 -0.00078 0.00479 D101 -3.13106 0.00005 0.00253 0.00000 0.00253 -3.12853 D102 0.01523 0.00000 -0.00241 0.00000 -0.00241 0.01282 D103 0.00501 -0.00015 -0.00278 0.00000 -0.00278 0.00223 D104 -3.13189 -0.00021 -0.00772 0.00000 -0.00772 -3.13961 D105 -0.00842 0.00004 -0.00323 0.00000 -0.00323 -0.01165 D106 3.13173 -0.00006 -0.00340 0.00000 -0.00339 3.12834 D107 3.13883 0.00026 0.00222 0.00000 0.00222 3.14105 D108 -0.00420 0.00015 0.00206 0.00000 0.00206 -0.00215 D109 3.13857 0.00007 0.00176 0.00000 0.00176 3.14032 D110 -0.00278 0.00005 0.00182 0.00000 0.00183 -0.00096 D111 -0.00775 0.00012 0.00673 0.00000 0.00673 -0.00102 D112 3.13408 0.00010 0.00680 0.00000 0.00680 3.14088 D113 3.14123 0.00005 0.00013 0.00000 0.00013 3.14135 D114 0.00185 -0.00004 -0.00134 0.00000 -0.00134 0.00051 D115 -0.00061 0.00006 0.00006 0.00000 0.00006 -0.00055 D116 -3.13999 -0.00002 -0.00140 0.00000 -0.00141 -3.14140 D117 0.00153 -0.00007 -0.00084 0.00000 -0.00084 0.00069 D118 -3.13906 -0.00009 -0.00057 0.00000 -0.00057 -3.13963 D119 3.14089 0.00002 0.00064 0.00000 0.00063 3.14152 D120 0.00030 -0.00001 0.00091 0.00000 0.00091 0.00121 D121 3.14111 -0.00015 -0.00040 0.00000 -0.00040 3.14071 D122 0.00094 -0.00004 -0.00025 0.00000 -0.00024 0.00069 D123 -0.00147 -0.00012 -0.00067 0.00000 -0.00067 -0.00214 D124 3.14154 -0.00002 -0.00051 0.00000 -0.00051 3.14103 Item Value Threshold Converged? Maximum Force 0.002755 0.000002 NO RMS Force 0.000516 0.000001 NO Maximum Displacement 0.268763 0.000006 NO RMS Displacement 0.064630 0.000004 NO Predicted change in Energy=-2.209619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970594 7.950663 6.688048 2 9 0 -2.012279 10.800688 2.790265 3 9 0 2.385330 9.378828 -0.046463 4 8 0 1.082450 8.428738 4.469794 5 7 0 1.117920 11.205872 5.093565 6 7 0 2.116760 10.936192 5.962198 7 7 0 2.718344 12.606072 4.560882 8 7 0 -0.486065 7.380254 6.493266 9 7 0 3.766308 4.222811 11.988682 10 6 0 3.050212 11.799916 5.602561 11 6 0 1.495064 12.198915 4.267119 12 6 0 -0.108143 10.439259 5.113825 13 6 0 -0.055272 9.197754 4.179229 14 6 0 -1.353791 8.343802 4.377991 15 6 0 -1.373122 7.125108 3.446015 16 6 0 -1.472743 7.887796 5.807109 17 6 0 -2.188295 7.255194 8.046089 18 6 0 -0.864750 7.023221 7.770173 19 6 0 2.982762 4.701502 11.274455 20 6 0 0.123888 6.434292 8.684025 21 6 0 -0.111900 6.369239 10.065960 22 6 0 0.819282 5.799532 10.918495 23 6 0 2.017747 5.287293 10.398666 24 6 0 2.269255 5.354255 9.020939 25 6 0 1.328220 5.923186 8.177301 26 6 0 0.065272 9.651884 2.728289 27 6 0 1.184318 9.302076 1.970218 28 6 0 1.294951 9.731327 0.656226 29 6 0 0.323702 10.509014 0.044141 30 6 0 -0.797906 10.863837 0.786756 31 6 0 -0.906255 10.433912 2.099688 32 1 0 4.001046 11.853881 6.116048 33 1 0 0.853942 12.592264 3.490726 34 1 0 0.910655 7.999932 5.330777 35 1 0 -2.213926 8.978775 4.149331 36 1 0 -2.740176 7.037702 8.949372 37 1 0 -1.023392 6.782562 10.485055 38 1 0 0.629134 5.756396 11.985505 39 1 0 3.195891 4.958174 8.619228 40 1 0 1.517538 5.968339 7.110732 41 1 0 1.962568 8.695040 2.415464 42 1 0 0.444114 10.826169 -0.985666 43 1 0 -1.590351 11.468844 0.360226 44 1 0 -0.938066 11.091253 4.837710 45 1 0 -0.250961 10.114432 6.145507 46 1 0 -0.492457 6.502336 3.619117 47 1 0 -2.267848 6.523780 3.625537 48 1 0 -1.377744 7.440702 2.399779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922776 0.000000 3 F 8.722340 5.422885 0.000000 4 O 4.645037 4.245505 4.795493 0.000000 5 N 5.463946 3.907367 5.600385 2.846546 0.000000 6 N 5.943181 5.208501 6.213012 3.095867 1.350900 7 N 7.652560 5.364074 5.635036 4.487155 2.192183 8 N 2.556597 5.266965 7.416689 2.766586 4.378046 9 N 9.347697 12.699268 13.165726 9.023669 10.164632 10 C 7.228080 5.876758 6.181845 4.064491 2.084638 11 C 6.621982 4.054330 5.229957 3.798099 1.345877 12 C 4.106691 3.025772 5.828421 2.423733 1.446146 13 C 4.043329 2.885913 4.883216 1.403647 2.498986 14 C 2.846923 2.998462 5.884565 2.439449 3.848747 15 C 3.707322 3.787931 5.603804 2.962669 5.056912 16 C 1.738840 4.228166 7.167441 2.934287 4.269697 17 C 1.714626 6.342334 9.535055 4.986468 5.937703 18 C 2.542778 6.354964 8.787019 4.081613 5.346942 19 C 8.187467 11.581537 12.263666 7.987922 9.164490 20 C 3.982351 7.639701 9.487140 4.759873 6.053716 21 C 4.699289 8.728397 10.842273 6.081536 7.044870 22 C 6.073484 9.954769 11.640197 6.969055 7.952830 23 C 6.763562 10.223816 11.223925 6.774583 7.998960 24 C 6.296008 9.317535 9.921111 5.619063 7.140816 25 C 4.980796 7.998070 8.982719 4.481496 6.120493 26 C 5.271653 2.374828 3.627186 2.358724 3.019517 27 C 6.430205 3.624438 2.348472 2.649713 3.658435 28 C 7.599244 4.078655 1.344230 4.035492 4.679274 29 C 7.844683 3.617054 2.352837 4.948702 5.158787 30 C 6.930541 2.343659 3.610056 4.798980 4.726096 31 C 5.610800 1.354515 4.068624 3.686879 3.695472 32 H 8.010372 6.951988 6.834689 4.791655 3.126948 33 H 6.811343 3.451900 5.018269 4.283192 2.135617 34 H 4.112019 4.779329 5.743756 0.977077 3.221379 35 H 2.841592 2.281905 6.238421 3.357281 4.117371 36 H 2.449526 7.254275 10.614930 6.050956 6.864823 37 H 4.424174 8.736878 11.369823 6.582388 7.295139 38 H 6.770222 10.815470 12.687573 7.989544 8.799690 39 H 7.121094 9.758936 9.761833 5.807689 7.468735 40 H 4.924591 7.380897 7.975584 3.635576 5.626758 41 H 6.568498 4.513717 2.589860 2.250733 3.766953 42 H 8.877762 4.504684 2.597156 5.993096 6.128234 43 H 7.370481 2.555297 4.509946 5.768419 5.459706 44 H 4.173515 2.330320 6.150814 3.362563 2.075013 45 H 3.517478 3.851083 6.769907 2.725355 2.042464 46 H 4.202041 4.633863 5.476527 2.629641 5.185612 47 H 3.450915 4.365196 6.579282 3.945394 5.961587 48 H 4.602877 3.441601 4.888882 3.363589 5.259404 6 7 8 9 10 6 N 0.000000 7 N 2.261435 0.000000 8 N 4.438629 6.427404 0.000000 9 N 9.171096 11.249422 7.632282 0.000000 10 C 1.321625 1.358351 5.729924 9.935183 0.000000 11 C 2.203240 1.322303 5.665695 11.331342 2.088322 12 C 2.432462 3.604143 3.376862 10.045858 3.473537 13 C 3.304371 4.410808 2.973829 10.017090 4.294316 14 C 4.612474 5.897684 2.481080 10.055874 5.730579 15 C 5.747592 6.929934 3.183977 10.383363 6.787518 16 C 4.711826 6.432761 1.304585 8.893347 5.983615 17 C 6.035382 8.053177 2.307484 7.758652 7.353046 18 C 5.241137 7.369283 1.378900 6.861837 6.545402 19 C 8.236589 10.374209 6.486004 1.163275 9.086386 20 C 5.625565 7.862720 2.462988 5.392461 6.844612 21 C 6.531833 8.787164 3.731795 4.831616 7.707992 22 C 7.254902 9.505507 4.877014 3.509460 8.321107 23 C 7.183461 9.388028 5.089373 2.592053 8.153702 24 C 6.366881 8.525411 4.252715 3.511244 7.337693 25 C 5.537031 7.724759 2.872395 4.833443 6.643080 26 C 4.039334 4.373147 4.431628 11.354620 4.667478 27 C 4.413127 4.470030 5.190525 11.525417 4.786928 28 C 5.502763 5.053370 6.539923 12.840401 5.641474 29 C 6.198463 5.525660 7.213604 13.929822 6.324264 30 C 5.940178 5.444578 6.693045 13.799218 6.235081 31 C 4.930506 4.890140 5.367022 12.577871 5.457996 32 H 2.101513 2.151664 6.347425 9.632038 1.081974 33 H 3.231943 2.149748 6.162460 12.277820 3.148216 34 H 3.236511 5.007695 1.919950 8.170012 4.369377 35 H 5.086532 6.136281 3.321868 10.947046 6.146696 36 H 6.907333 8.947683 3.351241 7.713323 8.210263 37 H 6.897060 9.110965 4.071896 5.635108 8.099805 38 H 8.082298 10.315420 5.834833 3.491956 9.117441 39 H 6.630312 8.671134 4.893158 3.495620 7.478699 40 H 5.133981 7.211322 2.527686 5.647852 6.215381 41 H 4.198316 4.524399 4.934870 10.719180 4.580481 42 H 7.147214 6.253349 8.286977 14.932348 7.151550 43 H 6.738581 6.124022 7.453200 14.711213 7.009031 44 H 3.258907 3.967448 4.088604 10.974654 4.122325 45 H 2.512965 4.187610 2.766214 9.219129 3.746117 46 H 5.653063 6.960730 3.005248 9.663485 6.674497 47 H 6.644858 7.920306 3.483126 10.566347 7.747773 48 H 6.092687 6.937532 4.189914 11.347385 6.990519 11 12 13 14 15 11 C 0.000000 12 C 2.526573 0.000000 13 C 3.379087 1.554863 0.000000 14 C 4.794806 2.546376 1.566810 0.000000 15 C 5.885934 3.919868 2.563239 1.534330 0.000000 16 C 5.455749 2.975356 2.524918 1.504815 2.483220 17 C 7.231053 4.802445 4.824514 3.916172 4.673554 18 C 6.680413 4.392944 4.275363 3.672873 4.355131 19 C 10.369533 8.968217 8.932423 8.923747 9.280736 20 C 7.390538 5.370282 5.287911 4.936769 5.491357 21 C 8.378186 6.410049 6.531256 6.147697 6.781275 22 C 9.254706 7.488751 7.598057 7.346683 7.899477 23 C 9.254166 7.680606 7.633513 7.547055 7.950781 24 C 8.369441 6.839212 6.604397 6.604605 6.890762 25 C 7.396089 5.642956 5.349900 5.242835 5.579151 26 C 3.301465 2.518097 1.525120 2.538963 2.994780 27 C 3.709986 3.584119 2.535192 3.627349 3.668470 28 C 4.378080 4.726524 3.810426 4.774159 4.657673 29 C 4.696956 5.088522 4.354535 5.126830 5.089478 30 C 4.376422 4.402222 3.851780 4.422279 4.623919 31 C 3.685014 3.118017 2.564517 3.124023 3.602604 32 H 3.133294 4.459937 5.221110 6.634439 7.640161 33 H 1.080993 2.862776 3.580977 4.869369 5.903525 34 H 4.370854 2.652421 1.921941 2.480678 3.087601 35 H 4.913226 2.738172 2.169939 1.093302 2.153529 36 H 8.154684 5.762778 5.884624 4.952321 5.671280 37 H 8.622194 6.561954 6.821573 6.312121 7.056043 38 H 10.091054 8.348220 8.558581 8.276529 8.877235 39 H 8.617540 7.297040 6.946776 7.081679 7.234197 40 H 6.848847 5.159419 4.636439 4.621171 4.808760 41 H 3.990529 3.822473 2.726769 3.869512 3.827996 42 H 5.529980 6.136651 5.438498 6.177656 6.053099 43 H 5.031561 5.084652 4.700968 5.095516 5.332666 44 H 2.733608 1.090920 2.190493 2.816497 4.225683 45 H 3.304847 1.090999 2.178266 2.734132 4.181215 46 H 6.068044 4.228618 2.787496 2.169972 1.092419 47 H 6.839465 4.712781 3.514570 2.171213 1.092867 48 H 5.863495 4.239018 2.828888 2.174738 1.092809 16 17 18 19 20 16 C 0.000000 17 C 2.434180 0.000000 18 C 2.229522 1.371755 0.000000 19 C 7.739242 6.609351 5.698572 0.000000 20 C 3.597019 2.535159 1.469478 4.229191 0.000000 21 C 4.721834 3.029226 2.503021 3.717357 1.403415 22 C 5.978336 4.406267 3.774296 2.452146 2.424738 23 C 6.326811 5.205578 4.269802 1.428780 2.800412 24 C 5.545275 4.943040 3.764551 2.452247 2.425405 25 C 4.162078 3.762623 2.486955 3.717847 1.403001 26 C 3.867380 6.253134 5.761546 10.298301 6.769573 27 C 4.876669 7.244340 6.559828 10.534160 7.377255 28 C 6.131095 8.536645 7.912420 11.869904 8.757133 29 C 6.581018 8.996035 8.558899 12.919666 9.554626 30 C 5.875046 8.225168 7.970126 12.738118 9.101506 31 C 4.533055 6.863495 6.617322 11.496145 7.772493 32 H 6.766657 7.948643 7.053182 8.877082 7.141344 33 H 5.736821 7.647931 7.230616 11.286383 8.088507 34 H 2.433115 4.187008 3.171226 7.106376 3.783450 35 H 2.118447 4.260999 4.330701 9.801430 5.701159 36 H 3.493260 1.080646 2.215388 6.604231 2.938941 37 H 4.827695 2.743891 2.730141 4.582928 2.163621 38 H 6.865372 5.069843 4.648178 2.675436 3.408019 39 H 6.187636 5.881688 4.634018 2.676105 3.408860 40 H 3.784908 4.032876 2.687552 4.592206 2.152817 41 H 4.894514 7.141902 6.281849 9.770920 6.912784 42 H 7.645271 10.062507 9.635365 13.937965 10.625161 43 H 6.519683 8.785492 8.671642 13.631973 9.877801 44 H 3.389359 5.154815 5.015337 9.880967 6.132631 45 H 2.562260 3.942172 3.545683 8.127908 4.486425 46 H 2.769073 4.800077 4.200142 8.597928 5.102725 47 H 2.692951 4.481358 4.404104 9.454922 5.596133 48 H 3.437850 5.707207 5.410969 10.260463 6.539075 21 22 23 24 25 21 C 0.000000 22 C 1.385093 0.000000 23 C 2.411783 1.403185 0.000000 24 C 2.791444 2.429282 1.402096 0.000000 25 C 2.416597 2.790780 2.411280 1.385985 0.000000 26 C 8.040433 9.082325 9.038612 7.932503 6.722348 27 C 8.707626 9.616275 9.372931 8.153223 7.068627 28 C 10.090885 10.999974 10.732521 9.490861 8.430279 29 C 10.851928 11.860709 11.719742 10.532788 9.390803 30 C 10.333230 11.441793 11.463619 10.371342 9.140602 31 C 8.978533 10.110704 10.193651 9.153715 7.891572 32 H 7.911980 8.357168 8.086678 7.326842 6.823922 33 H 9.104537 10.065494 10.121100 9.218195 8.164896 34 H 5.111432 6.006055 5.853850 4.739482 3.548230 35 H 6.799610 8.070287 8.401684 7.547756 6.173165 36 H 2.932822 4.252088 5.272781 5.285216 4.288366 37 H 1.085032 2.132995 3.389959 3.876238 3.405045 38 H 2.146943 1.084679 2.160176 3.411798 3.875430 39 H 3.876290 3.412152 2.159339 1.084854 2.148196 40 H 3.398406 3.874935 3.394782 2.142678 1.084182 41 H 8.260924 9.054977 8.680283 7.408590 6.425290 42 H 11.929452 12.927370 12.757684 11.550114 10.429806 43 H 11.063139 12.223931 12.328837 11.282406 10.018934 44 H 7.093276 8.250245 8.564287 7.790985 6.557274 45 H 5.423630 6.522668 6.821853 6.105643 4.918185 46 H 6.459437 7.449531 7.330740 6.174530 4.942401 47 H 6.793456 7.952493 8.109902 7.145869 5.831892 48 H 7.843515 8.949239 8.952582 7.841786 6.557809 26 27 28 29 30 26 C 0.000000 27 C 1.396174 0.000000 28 C 2.410781 1.386748 0.000000 29 C 2.829507 2.430459 1.386640 0.000000 30 C 2.446110 2.787273 2.383206 1.391181 0.000000 31 C 1.396629 2.380822 2.724429 2.396603 1.385772 32 H 5.640569 5.624373 6.452739 7.224928 7.239578 33 H 3.138335 3.639564 4.051400 4.062023 3.609365 34 H 3.196336 3.614392 4.999684 5.881202 5.636423 35 H 2.768967 4.049830 5.008027 5.062981 4.106760 36 H 7.307966 8.320916 9.608025 10.036957 9.221714 37 H 8.341800 9.150104 10.520257 11.167534 10.524479 38 H 10.059266 10.638894 12.024806 12.856005 12.390899 39 H 8.156890 8.193000 9.476600 10.611005 10.591265 40 H 5.906216 6.135937 7.474641 8.484084 8.325854 41 H 2.147823 1.082779 2.148143 3.405812 3.869960 42 H 3.913557 3.407053 2.149050 1.084246 2.164606 43 H 3.413232 3.871143 3.381058 2.164436 1.084403 44 H 2.743743 3.991012 4.931589 4.990928 4.059752 45 H 3.462851 4.489208 5.715664 6.141059 5.438471 46 H 3.320284 3.656363 4.732857 5.431394 5.209439 47 H 4.004190 4.730377 5.639034 5.951859 5.390315 48 H 2.660740 3.195841 3.928134 4.225931 3.828303 31 32 33 34 35 31 C 0.000000 32 H 6.498389 0.000000 33 H 3.113159 4.164347 0.000000 34 H 4.434564 5.002009 4.947577 0.000000 35 H 2.833455 7.124612 4.785695 3.480942 0.000000 36 H 7.862295 8.755991 8.577159 5.229597 5.204335 37 H 9.146610 8.369676 9.284270 5.638183 6.810443 38 H 11.043820 9.110414 10.906003 7.028379 8.937133 39 H 9.450699 7.380038 9.490289 5.028768 8.087728 40 H 7.136293 6.465045 7.577676 2.768377 5.635286 41 H 3.369501 5.275224 4.192086 3.176279 4.530994 42 H 3.390689 8.008889 4.829611 6.935614 6.070111 43 H 2.136539 8.033770 4.127550 6.557039 4.576746 44 H 2.816003 5.158545 2.697905 3.635540 2.562079 45 H 4.110977 4.594139 3.795830 2.546419 3.021203 46 H 4.235232 7.420598 6.238309 2.672320 3.062243 47 H 4.412628 8.597188 6.825704 3.897402 2.510829 48 H 3.044941 7.887851 5.719194 3.760353 2.475035 36 37 38 39 40 36 H 0.000000 37 H 2.317492 0.000000 38 H 4.712972 2.456666 0.000000 39 H 6.298439 4.961054 4.307810 0.000000 40 H 4.759440 4.301784 4.959597 2.472421 0.000000 41 H 8.219157 8.814298 10.099474 7.346560 5.447797 42 H 11.099422 12.250787 13.927962 11.587046 9.502758 43 H 9.732962 11.171161 13.141739 11.554568 9.245748 44 H 6.048524 7.103845 9.055816 8.306873 6.118894 45 H 4.850167 5.525368 7.339798 6.677356 4.609700 46 H 5.809516 6.892135 8.474128 6.402301 4.064063 47 H 5.369397 6.976290 8.880904 7.565746 5.175350 48 H 6.701925 8.119754 9.937333 8.109416 5.722201 41 42 43 44 45 41 H 0.000000 42 H 4.291281 0.000000 43 H 4.953910 2.522600 0.000000 44 H 4.474683 5.991027 4.540474 0.000000 45 H 4.563728 7.200232 6.090802 1.771052 0.000000 46 H 3.504837 6.385666 6.040856 4.768825 4.414545 47 H 4.906636 6.865019 5.964471 4.909123 4.828132 48 H 3.568095 5.122675 4.520056 4.411728 4.738032 46 47 48 46 H 0.000000 47 H 1.775532 0.000000 48 H 1.775119 1.770738 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297953 0.0722919 0.0654025 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0015893887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000644 0.004759 -0.003759 Rot= 1.000000 -0.000043 -0.000052 -0.000213 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2423 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1284 223. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20985375 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 0.000302972 0.000188278 -0.000062694 2 9 0.000206928 0.000158037 0.000019199 3 9 0.000305357 -0.000107987 -0.000177051 4 8 0.000341359 0.000478367 0.000173149 5 7 0.000836106 0.000066268 0.000318218 6 7 -0.000054393 -0.000449063 0.000180312 7 7 0.000248837 0.000235299 -0.000144700 8 7 0.000384254 0.000238733 0.000002070 9 7 -0.000011260 0.000105501 -0.000110116 10 6 -0.000694107 0.000154937 -0.000385646 11 6 -0.000317344 -0.000110280 0.000280281 12 6 0.000017006 -0.000321445 -0.000335073 13 6 -0.000599148 0.000106759 -0.000148114 14 6 0.000427968 0.000169772 0.000140331 15 6 0.000024223 -0.000049968 0.000078983 16 6 -0.000853678 -0.000038807 -0.000071652 17 6 0.000005585 -0.000103893 -0.000162603 18 6 0.000218268 -0.000010317 0.000002449 19 6 0.000057989 -0.000216203 0.000247012 20 6 0.000152214 -0.000039861 -0.000045642 21 6 0.000018201 -0.000005263 -0.000251215 22 6 0.000253440 -0.000097488 -0.000078242 23 6 -0.000100222 0.000112452 -0.000049688 24 6 -0.000014559 -0.000019684 0.000200003 25 6 -0.000326459 0.000156490 0.000051429 26 6 -0.000084892 -0.000278883 -0.000136486 27 6 0.000086583 0.000050547 0.000094496 28 6 -0.000578250 0.000252893 0.000335748 29 6 0.000308148 -0.000140254 -0.000191021 30 6 -0.000029214 -0.000049863 0.000135147 31 6 -0.000195796 0.000189845 0.000050510 32 1 -0.000051108 -0.000025684 -0.000024427 33 1 0.000083362 0.000054593 -0.000079681 34 1 -0.000153145 -0.000681843 0.000192699 35 1 0.000047811 0.000046943 -0.000001643 36 1 -0.000046244 0.000025236 -0.000060390 37 1 -0.000017473 0.000000642 -0.000024480 38 1 0.000042546 -0.000015703 -0.000022763 39 1 -0.000037714 0.000014151 0.000050662 40 1 -0.000013646 0.000020930 -0.000027050 41 1 0.000003530 -0.000010502 -0.000031050 42 1 -0.000047894 0.000015284 0.000040063 43 1 -0.000000284 0.000004203 -0.000015479 44 1 -0.000022642 0.000176761 -0.000193973 45 1 -0.000079573 -0.000072342 0.000151141 46 1 0.000006833 -0.000048072 -0.000010660 47 1 -0.000038769 -0.000075997 0.000025306 48 1 -0.000011707 -0.000053520 0.000072333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853678 RMS 0.000215576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783058 RMS 0.000168569 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= -2.09D-04 DEPred=-2.21D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.1213D-01 5.6500D-01 Trust test= 9.44D-01 RLast= 1.88D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00483 0.00694 0.00828 Eigenvalues --- 0.01084 0.01168 0.01286 0.01477 0.01624 Eigenvalues --- 0.01694 0.01707 0.01742 0.01792 0.01935 Eigenvalues --- 0.01998 0.02069 0.02077 0.02131 0.02139 Eigenvalues --- 0.02170 0.02173 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02343 0.02466 Eigenvalues --- 0.02517 0.02521 0.02551 0.04186 0.04493 Eigenvalues --- 0.04908 0.05380 0.05460 0.05573 0.05617 Eigenvalues --- 0.05901 0.06724 0.07239 0.09587 0.12682 Eigenvalues --- 0.15644 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16034 0.16432 0.16575 Eigenvalues --- 0.17515 0.18701 0.20118 0.21888 0.22036 Eigenvalues --- 0.22337 0.22798 0.23154 0.23510 0.23703 Eigenvalues --- 0.23757 0.24229 0.24621 0.24845 0.24989 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25114 Eigenvalues --- 0.25904 0.26305 0.27280 0.29036 0.29472 Eigenvalues --- 0.30434 0.30744 0.33289 0.34240 0.34425 Eigenvalues --- 0.34495 0.34565 0.34620 0.34665 0.35334 Eigenvalues --- 0.35405 0.35415 0.35450 0.35478 0.35496 Eigenvalues --- 0.35587 0.35689 0.35812 0.35842 0.35952 Eigenvalues --- 0.36577 0.39097 0.41037 0.41620 0.42349 Eigenvalues --- 0.42851 0.42970 0.44688 0.45369 0.45764 Eigenvalues --- 0.46624 0.46646 0.46886 0.46908 0.47469 Eigenvalues --- 0.47704 0.48012 0.48108 0.49137 0.51947 Eigenvalues --- 0.52074 0.53632 0.54158 0.56547 0.59064 Eigenvalues --- 0.62323 0.63604 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.00939189D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.64627 -0.44651 -0.16356 -0.74366 Iteration 1 RMS(Cart)= 0.02866717 RMS(Int)= 0.00015892 Iteration 2 RMS(Cart)= 0.00026480 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28593 -0.00042 -0.00029 -0.00310 -0.00339 3.28254 R2 3.24017 0.00003 -0.00051 0.00030 -0.00021 3.23996 R3 2.55966 -0.00012 -0.00060 -0.00060 -0.00120 2.55846 R4 2.54023 0.00037 0.00108 0.00143 0.00251 2.54274 R5 2.65251 0.00034 0.00098 0.00127 0.00226 2.65476 R6 1.84641 0.00050 0.00046 0.00301 0.00347 1.84988 R7 2.55283 -0.00035 0.00056 -0.00175 -0.00119 2.55164 R8 2.54334 -0.00008 -0.00099 -0.00003 -0.00102 2.54232 R9 2.73282 -0.00000 0.00109 0.00061 0.00170 2.73452 R10 2.49751 0.00004 0.00011 0.00004 0.00015 2.49766 R11 2.56691 -0.00007 0.00015 -0.00011 0.00004 2.56695 R12 2.49879 -0.00018 0.00141 -0.00101 0.00040 2.49919 R13 2.46531 0.00014 0.00024 0.00103 0.00127 2.46658 R14 2.60574 -0.00021 0.00019 -0.00021 -0.00002 2.60572 R15 2.19827 -0.00012 0.00024 -0.00006 0.00018 2.19845 R16 2.04463 -0.00006 0.00025 -0.00051 -0.00026 2.04437 R17 2.04278 0.00003 -0.00007 -0.00006 -0.00013 2.04265 R18 2.93827 -0.00037 -0.00009 -0.00127 -0.00135 2.93691 R19 2.06154 0.00017 -0.00037 0.00052 0.00016 2.06170 R20 2.06169 0.00017 -0.00018 0.00015 -0.00003 2.06166 R21 2.96084 -0.00058 -0.00068 -0.00104 -0.00172 2.95912 R22 2.88206 -0.00009 0.00045 -0.00219 -0.00175 2.88031 R23 2.89946 0.00008 -0.00001 0.00027 0.00027 2.89973 R24 2.84369 -0.00048 -0.00012 -0.00024 -0.00036 2.84333 R25 2.06604 -0.00001 -0.00030 0.00008 -0.00022 2.06582 R26 2.06437 0.00003 0.00012 0.00001 0.00013 2.06450 R27 2.06522 0.00008 -0.00020 0.00039 0.00019 2.06541 R28 2.06511 -0.00009 0.00002 -0.00023 -0.00021 2.06490 R29 2.59224 0.00012 0.00010 -0.00012 -0.00002 2.59222 R30 2.04213 -0.00003 0.00013 -0.00023 -0.00010 2.04202 R31 2.77691 -0.00004 -0.00010 0.00014 0.00004 2.77695 R32 2.70000 0.00016 -0.00046 0.00052 0.00006 2.70006 R33 2.65207 -0.00018 0.00047 -0.00060 -0.00014 2.65193 R34 2.65129 -0.00031 0.00055 -0.00095 -0.00040 2.65089 R35 2.61745 0.00014 -0.00008 0.00056 0.00049 2.61793 R36 2.05041 0.00001 -0.00014 -0.00003 -0.00017 2.05024 R37 2.65164 -0.00027 0.00048 -0.00104 -0.00057 2.65107 R38 2.04975 -0.00003 -0.00002 -0.00020 -0.00022 2.04952 R39 2.64958 -0.00013 0.00039 -0.00050 -0.00011 2.64947 R40 2.61913 0.00018 -0.00013 0.00071 0.00057 2.61970 R41 2.05008 -0.00006 0.00003 -0.00032 -0.00029 2.04978 R42 2.04881 0.00002 -0.00001 0.00003 0.00003 2.04883 R43 2.63839 -0.00011 0.00028 -0.00064 -0.00036 2.63803 R44 2.63925 0.00008 0.00004 0.00027 0.00031 2.63956 R45 2.62057 -0.00011 -0.00004 -0.00057 -0.00061 2.61996 R46 2.04616 -0.00000 -0.00003 0.00017 0.00014 2.04630 R47 2.62037 -0.00017 -0.00004 -0.00053 -0.00057 2.61980 R48 2.62895 0.00012 -0.00007 0.00052 0.00045 2.62940 R49 2.04893 -0.00004 0.00004 -0.00018 -0.00014 2.04879 R50 2.61873 -0.00002 0.00011 0.00006 0.00017 2.61890 R51 2.04923 0.00001 -0.00005 0.00002 -0.00003 2.04920 A1 1.56438 -0.00016 0.00012 -0.00015 -0.00003 1.56435 A2 1.85494 0.00029 -0.00174 -0.00133 -0.00308 1.85186 A3 1.91234 0.00035 -0.00059 0.00347 0.00288 1.91522 A4 2.10834 0.00019 0.00138 0.00013 0.00150 2.10984 A5 2.26180 -0.00053 -0.00078 -0.00344 -0.00423 2.25758 A6 1.78932 -0.00053 0.00170 -0.00625 -0.00455 1.78477 A7 1.78610 -0.00039 0.00111 -0.00487 -0.00376 1.78235 A8 1.96068 -0.00009 -0.00071 0.00107 0.00036 1.96104 A9 2.00863 0.00052 -0.00194 0.00684 0.00490 2.01353 A10 2.12250 -0.00028 0.00095 -0.00372 -0.00277 2.11973 A11 2.15202 -0.00024 0.00099 -0.00311 -0.00213 2.14990 A12 1.92838 0.00005 -0.00028 0.00081 0.00052 1.92890 A13 2.14518 0.00009 -0.00033 0.00140 0.00106 2.14624 A14 2.20954 -0.00014 0.00064 -0.00224 -0.00162 2.20793 A15 1.96711 0.00030 -0.00080 0.00290 0.00210 1.96921 A16 1.90140 -0.00020 -0.00067 -0.00237 -0.00304 1.89836 A17 1.85674 -0.00001 0.00133 -0.00109 0.00025 1.85699 A18 1.92937 -0.00003 0.00047 0.00121 0.00167 1.93105 A19 1.91253 -0.00015 0.00028 -0.00185 -0.00157 1.91096 A20 1.89410 0.00008 -0.00060 0.00107 0.00048 1.89457 A21 1.91834 0.00014 -0.00053 -0.00157 -0.00211 1.91623 A22 1.92505 -0.00019 -0.00157 0.00218 0.00059 1.92564 A23 1.87131 -0.00000 0.00146 -0.00118 0.00029 1.87160 A24 1.90790 -0.00024 -0.00082 -0.00011 -0.00094 1.90696 A25 1.91429 -0.00009 0.00014 0.00126 0.00140 1.91569 A26 1.92675 0.00039 0.00137 -0.00059 0.00078 1.92753 A27 1.94582 0.00042 0.00021 0.00132 0.00152 1.94734 A28 1.92959 -0.00064 -0.00221 -0.00042 -0.00263 1.92696 A29 1.88488 0.00008 0.00106 -0.00043 0.00064 1.88551 A30 1.91258 0.00005 0.00026 -0.00128 -0.00104 1.91154 A31 1.90113 -0.00010 0.00016 0.00018 0.00034 1.90147 A32 1.88855 0.00019 0.00060 0.00064 0.00125 1.88980 A33 1.92453 0.00004 0.00066 0.00052 0.00117 1.92570 A34 1.92578 0.00001 -0.00075 0.00027 -0.00048 1.92530 A35 1.93072 0.00004 0.00021 -0.00028 -0.00008 1.93064 A36 1.89684 -0.00004 -0.00023 -0.00045 -0.00067 1.89617 A37 1.89626 -0.00003 0.00044 -0.00000 0.00042 1.89668 A38 1.88884 -0.00002 -0.00031 -0.00007 -0.00039 1.88845 A39 1.98133 0.00025 0.00036 0.00000 0.00034 1.98167 A40 2.13919 0.00053 0.00081 0.00300 0.00377 2.14296 A41 2.16230 -0.00078 -0.00102 -0.00302 -0.00407 2.15823 A42 1.92783 0.00014 -0.00020 0.00115 0.00094 1.92878 A43 2.10676 -0.00014 -0.00031 -0.00122 -0.00153 2.10522 A44 2.24829 0.00001 0.00053 0.00018 0.00071 2.24899 A45 1.99046 -0.00014 0.00045 -0.00211 -0.00166 1.98880 A46 2.08851 0.00001 -0.00020 0.00130 0.00111 2.08962 A47 2.20412 0.00013 -0.00025 0.00081 0.00057 2.20468 A48 2.11521 0.00003 -0.00029 -0.00033 -0.00063 2.11458 A49 2.09313 0.00004 -0.00011 0.00102 0.00090 2.09404 A50 2.07485 -0.00007 0.00041 -0.00068 -0.00028 2.07457 A51 2.10854 0.00006 -0.00024 0.00050 0.00026 2.10880 A52 2.09881 -0.00006 0.00050 -0.00050 0.00000 2.09881 A53 2.07568 -0.00000 -0.00025 -0.00001 -0.00026 2.07542 A54 2.09017 0.00005 -0.00044 0.00024 -0.00020 2.08997 A55 2.09900 0.00002 -0.00052 0.00017 -0.00035 2.09865 A56 2.09398 -0.00007 0.00096 -0.00041 0.00055 2.09453 A57 2.09377 0.00005 -0.00033 0.00036 0.00003 2.09380 A58 2.09524 0.00008 -0.00061 0.00033 -0.00027 2.09497 A59 2.09416 -0.00013 0.00093 -0.00069 0.00024 2.09441 A60 2.08970 0.00009 -0.00070 0.00045 -0.00026 2.08944 A61 2.09398 -0.00008 0.00093 -0.00047 0.00046 2.09444 A62 2.09951 -0.00001 -0.00023 0.00002 -0.00020 2.09930 A63 2.10891 0.00001 0.00005 0.00019 0.00024 2.10915 A64 2.08291 -0.00003 0.00053 0.00015 0.00068 2.08360 A65 2.09133 0.00002 -0.00058 -0.00034 -0.00092 2.09040 A66 2.10053 -0.00013 0.00066 -0.00140 -0.00076 2.09976 A67 2.14117 0.00008 -0.00021 0.00055 0.00032 2.14149 A68 2.04144 0.00005 -0.00040 0.00081 0.00040 2.04184 A69 2.09540 -0.00004 0.00004 -0.00067 -0.00062 2.09477 A70 2.08665 0.00005 0.00042 0.00056 0.00097 2.08762 A71 2.10114 -0.00001 -0.00045 0.00011 -0.00035 2.10079 A72 2.07015 -0.00009 -0.00041 -0.00076 -0.00117 2.06898 A73 2.07657 -0.00004 0.00010 -0.00016 -0.00006 2.07651 A74 2.13646 0.00013 0.00031 0.00092 0.00123 2.13769 A75 2.06249 -0.00008 -0.00029 -0.00056 -0.00085 2.06164 A76 2.10078 0.00009 0.00061 0.00101 0.00162 2.10240 A77 2.11991 -0.00001 -0.00032 -0.00045 -0.00077 2.11914 A78 2.08249 0.00003 0.00005 0.00025 0.00031 2.08279 A79 2.11940 -0.00003 -0.00037 -0.00043 -0.00079 2.11861 A80 2.08129 -0.00000 0.00032 0.00017 0.00049 2.08178 A81 2.08307 0.00004 -0.00034 0.00006 -0.00029 2.08278 A82 2.05203 0.00006 0.00005 0.00069 0.00074 2.05276 A83 2.14809 -0.00009 0.00030 -0.00075 -0.00046 2.14763 A84 3.13998 0.00013 0.00103 0.00428 0.00531 3.14529 A85 3.14411 -0.00014 -0.00148 -0.00171 -0.00320 3.14091 D1 0.00348 -0.00014 -0.00060 -0.00372 -0.00432 -0.00084 D2 3.11684 -0.00003 0.00186 -0.00451 -0.00267 3.11417 D3 0.00478 0.00013 0.00039 0.00471 0.00509 0.00987 D4 -3.11235 0.00003 -0.00045 0.00031 -0.00012 -3.11247 D5 1.25453 0.00020 0.00958 0.02123 0.03080 1.28533 D6 -0.85035 0.00053 0.01195 0.02099 0.03295 -0.81741 D7 -2.94891 0.00017 0.01032 0.02117 0.03148 -2.91743 D8 0.00249 0.00003 -0.00010 0.00074 0.00062 0.00312 D9 3.10766 0.00005 -0.00017 0.00479 0.00466 3.11233 D10 -0.00386 -0.00001 0.00051 -0.00120 -0.00069 -0.00456 D11 -3.13218 -0.00002 0.00111 0.00065 0.00175 -3.13043 D12 -3.10486 -0.00005 0.00046 -0.00584 -0.00535 -3.11021 D13 0.05001 -0.00006 0.00106 -0.00399 -0.00291 0.04710 D14 -1.57622 0.00007 0.00166 0.01009 0.01175 -1.56447 D15 2.55880 0.00005 0.00210 0.00828 0.01037 2.56917 D16 0.52011 0.00005 0.00241 0.00880 0.01121 0.53132 D17 1.52083 0.00011 0.00163 0.01524 0.01687 1.53770 D18 -0.62733 0.00009 0.00207 0.01342 0.01549 -0.61184 D19 -2.66602 0.00010 0.00238 0.01394 0.01633 -2.64969 D20 -0.00040 -0.00005 -0.00032 -0.00007 -0.00038 -0.00079 D21 3.13272 0.00001 -0.00007 0.00049 0.00042 3.13315 D22 -0.00181 0.00004 0.00061 -0.00060 -0.00000 -0.00182 D23 -3.13478 -0.00001 0.00036 -0.00118 -0.00082 -3.13560 D24 0.00333 -0.00002 -0.00064 0.00104 0.00041 0.00373 D25 3.13103 -0.00000 -0.00126 -0.00086 -0.00212 3.12892 D26 -0.01078 0.00012 0.00064 0.00163 0.00228 -0.00850 D27 -3.12371 -0.00002 -0.00183 0.00232 0.00046 -3.12325 D28 0.01476 -0.00002 -0.00034 0.00212 0.00177 0.01653 D29 -3.14109 -0.00002 0.00018 0.00253 0.00271 -3.13838 D30 0.92016 0.00016 0.01162 -0.01747 -0.00585 0.91431 D31 3.03536 -0.00015 0.00880 -0.01584 -0.00704 3.02833 D32 -1.13306 0.00013 0.01007 -0.01585 -0.00579 -1.13885 D33 3.05265 0.00009 0.01053 -0.01760 -0.00707 3.04557 D34 -1.11534 -0.00022 0.00771 -0.01597 -0.00826 -1.12359 D35 0.99942 0.00006 0.00898 -0.01598 -0.00700 0.99242 D36 -1.14375 0.00008 0.01027 -0.01670 -0.00644 -1.15019 D37 0.97146 -0.00023 0.00745 -0.01507 -0.00762 0.96383 D38 3.08621 0.00005 0.00871 -0.01508 -0.00637 3.07984 D39 -1.06049 0.00008 -0.00236 0.00566 0.00329 -1.05720 D40 1.07166 -0.00002 -0.00348 0.00464 0.00117 1.07283 D41 3.13477 -0.00011 -0.00336 0.00492 0.00156 3.13633 D42 3.11157 0.00018 -0.00017 0.00630 0.00613 3.11770 D43 -1.03947 0.00009 -0.00128 0.00528 0.00401 -1.03546 D44 1.02364 0.00000 -0.00117 0.00556 0.00440 1.02804 D45 1.00439 0.00020 -0.00068 0.00519 0.00450 1.00889 D46 3.13654 0.00010 -0.00180 0.00417 0.00238 3.13892 D47 -1.08353 0.00002 -0.00168 0.00445 0.00277 -1.08077 D48 -0.02002 0.00006 0.00432 0.01401 0.01833 -0.00169 D49 3.13305 0.00016 0.00381 0.01855 0.02236 -3.12778 D50 2.06233 0.00017 0.00461 0.01213 0.01675 2.07908 D51 -1.06779 0.00028 0.00410 0.01668 0.02078 -1.04702 D52 -2.11750 0.00006 0.00455 0.01243 0.01698 -2.10051 D53 1.03557 0.00017 0.00405 0.01697 0.02101 1.05658 D54 1.01009 -0.00026 0.00009 -0.00094 -0.00084 1.00925 D55 3.10566 -0.00028 -0.00023 -0.00099 -0.00122 3.10444 D56 -1.08795 -0.00027 -0.00098 -0.00109 -0.00207 -1.09002 D57 -1.13184 0.00024 0.00260 -0.00041 0.00220 -1.12964 D58 0.96373 0.00021 0.00227 -0.00045 0.00182 0.96554 D59 3.05331 0.00022 0.00152 -0.00055 0.00097 3.05428 D60 3.08836 0.00004 0.00164 -0.00055 0.00110 3.08946 D61 -1.09925 0.00001 0.00132 -0.00060 0.00071 -1.09854 D62 0.99033 0.00002 0.00057 -0.00069 -0.00013 0.99020 D63 2.37698 -0.00009 0.00496 0.00656 0.01152 2.38850 D64 -0.79579 0.00005 0.00768 0.00575 0.01343 -0.78237 D65 -1.75467 0.00004 0.00390 0.00707 0.01097 -1.74371 D66 1.35574 0.00018 0.00661 0.00626 0.01288 1.36861 D67 0.31611 0.00006 0.00457 0.00693 0.01151 0.32762 D68 -2.85666 0.00020 0.00729 0.00613 0.01342 -2.84324 D69 -0.01185 -0.00009 -0.00011 -0.00487 -0.00498 -0.01683 D70 -3.13808 -0.00009 -0.00068 -0.00531 -0.00600 3.13911 D71 3.10274 0.00001 0.00078 -0.00004 0.00074 3.10349 D72 -0.02349 0.00001 0.00021 -0.00048 -0.00027 -0.02376 D73 2.85824 0.00003 0.00020 0.00136 0.00156 2.85980 D74 -0.28466 0.00004 0.00062 0.00253 0.00314 -0.28153 D75 -0.29950 0.00003 0.00080 0.00180 0.00261 -0.29689 D76 2.84078 0.00004 0.00122 0.00297 0.00419 2.84497 D77 3.12949 0.00001 0.00055 0.00209 0.00264 3.13213 D78 -0.03101 0.00001 0.00119 0.00151 0.00271 -0.02830 D79 -0.01081 0.00001 0.00015 0.00094 0.00108 -0.00973 D80 3.11188 0.00000 0.00079 0.00036 0.00115 3.11303 D81 -3.13278 -0.00001 -0.00061 -0.00187 -0.00248 -3.13526 D82 -0.00018 -0.00000 -0.00085 -0.00159 -0.00245 -0.00263 D83 0.00753 -0.00000 -0.00022 -0.00073 -0.00094 0.00658 D84 3.14013 0.00001 -0.00045 -0.00046 -0.00091 3.13922 D85 0.00670 -0.00000 0.00010 -0.00039 -0.00029 0.00641 D86 3.13863 -0.00001 0.00029 -0.00075 -0.00047 3.13816 D87 -3.11623 -0.00000 -0.00055 0.00018 -0.00036 -3.11659 D88 0.01570 -0.00000 -0.00037 -0.00018 -0.00054 0.01516 D89 3.13903 -0.00000 -0.00025 -0.00114 -0.00139 3.13764 D90 0.00079 0.00000 -0.00028 -0.00037 -0.00065 0.00015 D91 0.00707 -0.00000 -0.00042 -0.00078 -0.00121 0.00586 D92 -3.13116 0.00000 -0.00044 -0.00001 -0.00046 -3.13162 D93 3.14094 0.00001 0.00018 0.00135 0.00153 -3.14072 D94 0.00336 0.00000 0.00049 0.00077 0.00125 0.00461 D95 -0.00402 -0.00000 0.00021 0.00058 0.00078 -0.00324 D96 3.14159 -0.00001 0.00051 -0.00001 0.00051 -3.14109 D97 -0.00021 0.00000 0.00004 -0.00002 0.00002 -0.00019 D98 -3.13277 -0.00001 0.00028 -0.00030 -0.00002 -3.13279 D99 3.13735 0.00001 -0.00027 0.00056 0.00030 3.13765 D100 0.00479 -0.00000 -0.00003 0.00029 0.00025 0.00505 D101 -3.12853 0.00002 -0.00042 0.00176 0.00133 -3.12721 D102 0.01282 0.00006 0.00085 0.00276 0.00362 0.01644 D103 0.00223 -0.00008 0.00006 -0.00254 -0.00248 -0.00025 D104 -3.13961 -0.00005 0.00134 -0.00153 -0.00018 -3.13979 D105 -0.01165 0.00009 0.00069 0.00131 0.00199 -0.00965 D106 3.12834 -0.00002 0.00042 -0.00103 -0.00061 3.12773 D107 3.14105 0.00019 0.00017 0.00573 0.00591 -3.13623 D108 -0.00215 0.00008 -0.00009 0.00339 0.00330 0.00115 D109 3.14032 0.00003 -0.00020 0.00072 0.00052 3.14084 D110 -0.00096 0.00002 0.00001 0.00000 0.00000 -0.00095 D111 -0.00102 -0.00001 -0.00151 -0.00030 -0.00180 -0.00282 D112 3.14088 -0.00001 -0.00130 -0.00101 -0.00231 3.13857 D113 3.14135 0.00003 0.00017 0.00113 0.00130 -3.14053 D114 0.00051 -0.00001 0.00033 -0.00037 -0.00004 0.00047 D115 -0.00055 0.00004 -0.00004 0.00185 0.00181 0.00126 D116 -3.14140 -0.00001 0.00013 0.00034 0.00048 -3.14092 D117 0.00069 -0.00004 0.00001 -0.00105 -0.00105 -0.00036 D118 -3.13963 -0.00007 -0.00008 -0.00225 -0.00233 3.14123 D119 3.14152 0.00001 -0.00018 0.00047 0.00030 -3.14136 D120 0.00121 -0.00002 -0.00026 -0.00072 -0.00098 0.00023 D121 3.14071 -0.00013 -0.00020 -0.00391 -0.00411 3.13660 D122 0.00069 -0.00002 0.00006 -0.00161 -0.00154 -0.00085 D123 -0.00214 -0.00010 -0.00012 -0.00274 -0.00286 -0.00500 D124 3.14103 0.00001 0.00014 -0.00044 -0.00029 3.14074 Item Value Threshold Converged? Maximum Force 0.000783 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.127257 0.000006 NO RMS Displacement 0.028700 0.000004 NO Predicted change in Energy=-4.180887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982504 7.932430 6.677395 2 9 0 -1.983905 10.849878 2.806953 3 9 0 2.367647 9.341057 -0.056072 4 8 0 1.071841 8.411366 4.464073 5 7 0 1.122203 11.180484 5.110568 6 7 0 2.118847 10.890008 5.974022 7 7 0 2.724577 12.587777 4.602503 8 7 0 -0.493946 7.383362 6.483023 9 7 0 3.798018 4.290153 11.984709 10 6 0 3.052087 11.759751 5.628311 11 6 0 1.500279 12.187542 4.302594 12 6 0 -0.110343 10.422370 5.116615 13 6 0 -0.063066 9.187121 4.174650 14 6 0 -1.365369 8.339507 4.368568 15 6 0 -1.389496 7.120911 3.436344 16 6 0 -1.485946 7.882333 5.796977 17 6 0 -2.195542 7.237433 8.032840 18 6 0 -0.868958 7.020491 7.759357 19 6 0 3.003588 4.754319 11.272769 20 6 0 0.125280 6.443141 8.674552 21 6 0 -0.113583 6.373060 10.055639 22 6 0 0.823846 5.817212 10.910893 23 6 0 2.031392 5.324155 10.394352 24 6 0 2.285833 5.395179 9.017426 25 6 0 1.338394 5.950311 8.171269 26 6 0 0.061765 9.647464 2.727006 27 6 0 1.170459 9.278022 1.963406 28 6 0 1.286351 9.714224 0.652501 29 6 0 0.331809 10.517620 0.048066 30 6 0 -0.778507 10.893995 0.797454 31 6 0 -0.892573 10.458101 2.108025 32 1 0 4.003220 11.801220 6.142116 33 1 0 0.859351 12.598328 3.535218 34 1 0 0.881589 7.956892 5.309963 35 1 0 -2.222266 8.978545 4.139628 36 1 0 -2.747189 7.013962 8.934742 37 1 0 -1.032669 6.771500 10.472325 38 1 0 0.630824 5.770757 11.977128 39 1 0 3.219288 5.013536 8.617950 40 1 0 1.530743 5.998236 7.105350 41 1 0 1.935625 8.648791 2.400622 42 1 0 0.455332 10.839383 -0.979863 43 1 0 -1.556915 11.521475 0.377631 44 1 0 -0.931604 11.085374 4.840493 45 1 0 -0.262781 10.090542 6.144670 46 1 0 -0.512692 6.492723 3.609912 47 1 0 -2.287650 6.524271 3.615006 48 1 0 -1.392045 7.436702 2.390274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948638 0.000000 3 F 8.714810 5.423048 0.000000 4 O 4.643909 4.246171 4.793240 0.000000 5 N 5.463828 3.881217 5.623948 2.844030 0.000000 6 N 5.938500 5.183099 6.230826 3.085423 1.350271 7 N 7.651679 5.330487 5.689544 4.493674 2.192306 8 N 2.555813 5.267846 7.401422 2.754023 4.348989 9 N 9.349292 12.676428 13.135372 8.998689 10.094081 10 C 7.222551 5.843727 6.215364 4.060604 2.080399 11 C 6.621253 4.020674 5.277573 3.803832 1.345336 12 C 4.109154 3.004586 5.836640 2.422294 1.447045 13 C 4.044885 2.885304 4.881708 1.404840 2.500860 14 C 2.848073 3.020462 5.875027 2.440139 3.848340 15 C 3.701439 3.828139 5.589467 2.963053 5.058832 16 C 1.737047 4.241996 7.157949 2.932369 4.260445 17 C 1.714516 6.356449 9.522522 4.978957 5.924083 18 C 2.543493 6.358744 8.771635 4.069415 5.318491 19 C 8.188477 11.562913 12.238678 7.966429 9.099886 20 C 3.983082 7.635228 9.468364 4.743208 6.011510 21 C 4.698391 8.722582 10.826458 6.068404 7.006584 22 C 6.073298 9.944095 11.622182 6.953605 7.905534 23 C 6.764468 10.209057 11.200890 6.754245 7.939873 24 C 6.298315 9.303460 9.894696 5.595014 7.077240 25 C 4.983033 7.988699 8.957995 4.457706 6.063773 26 C 5.273944 2.374227 3.627189 2.359151 3.025895 27 C 6.424905 3.623852 2.348516 2.648424 3.677814 28 C 7.595871 4.077492 1.345560 4.033799 4.695873 29 C 7.849578 3.617234 2.353674 4.948239 5.166530 30 C 6.942778 2.343718 3.610874 4.799097 4.722046 31 C 5.623696 1.353881 4.069415 3.687683 3.687332 32 H 8.003398 6.919106 6.866224 4.785386 3.122445 33 H 6.812028 3.416366 5.077611 4.294016 2.135673 34 H 4.098985 4.779694 5.737475 0.978914 3.238703 35 H 2.848258 2.309702 6.229175 3.358288 4.120283 36 H 2.448382 7.269571 10.602437 6.043560 6.852474 37 H 4.421664 8.734755 11.358341 6.573980 7.268497 38 H 6.768762 10.803998 12.671286 7.975795 8.755355 39 H 7.123758 9.741858 9.730950 5.780266 7.398023 40 H 4.928859 7.373425 7.947378 3.606956 5.567922 41 H 6.556825 4.513602 2.588672 2.249516 3.796700 42 H 8.882718 4.504438 2.599100 5.992644 6.136319 43 H 7.389220 2.556358 4.510488 5.769068 5.449278 44 H 4.185863 2.301756 6.156627 3.362411 2.073671 45 H 3.512568 3.831346 6.777174 2.724932 2.043409 46 H 4.193111 4.668405 5.463405 2.630879 5.186516 47 H 3.441505 4.410905 6.563756 3.945659 5.961888 48 H 4.599424 3.489081 4.873035 3.364721 5.266625 6 7 8 9 10 6 N 0.000000 7 N 2.265037 0.000000 8 N 4.402537 6.401654 0.000000 9 N 9.083284 11.157948 7.632657 0.000000 10 C 1.321705 1.358371 5.697162 9.836417 0.000000 11 C 2.204517 1.322513 5.640155 11.254477 2.085339 12 C 2.433746 3.604173 3.354071 10.002504 3.471510 13 C 3.301259 4.417972 2.961045 9.994262 4.293685 14 C 4.606767 5.901710 2.478813 10.053032 5.727035 15 C 5.740590 6.940615 3.186400 10.392210 6.786104 16 C 4.698083 6.426233 1.305257 8.894496 5.971311 17 C 6.016144 8.037472 2.306221 7.760573 7.332852 18 C 5.204571 7.339884 1.378890 6.862143 6.509726 19 C 8.155131 10.292393 6.487394 1.163369 8.996573 20 C 5.571516 7.816295 2.463789 5.392727 6.790590 21 C 6.484300 8.741541 3.732153 4.833264 7.657619 22 C 7.196039 9.447174 4.878056 3.511509 8.257390 23 C 7.108142 9.315913 5.090791 2.592174 8.073033 24 C 6.283576 8.450888 4.254790 3.508925 7.251277 25 C 5.462381 7.662477 2.874244 4.831998 6.569092 26 C 4.039631 4.387880 4.420705 11.329847 4.671333 27 C 4.425266 4.509389 5.175608 11.498236 4.809473 28 C 5.513085 5.091986 6.526666 12.812024 5.662216 29 C 6.200737 5.545609 7.205146 13.902497 6.331030 30 C 5.932246 5.442324 6.688140 13.773525 6.225766 31 C 4.919464 4.882797 5.362231 12.553649 5.444910 32 H 2.099862 2.150351 6.313333 9.518095 1.081836 33 H 3.233026 2.149017 6.141403 12.208826 3.145209 34 H 3.251915 5.034103 1.896603 8.154923 4.390232 35 H 5.085662 6.141015 3.320121 10.943954 6.145737 36 H 6.889695 8.931737 3.350297 7.717588 8.190641 37 H 6.865048 9.077488 4.071747 5.637369 8.064263 38 H 8.028587 10.258687 5.835305 3.496193 9.057485 39 H 6.537143 8.587065 4.895109 3.491887 7.380875 40 H 5.055215 7.149233 2.530856 5.645018 6.139314 41 H 4.222063 4.581084 4.916312 10.692098 4.619798 42 H 7.150270 6.274485 8.278881 14.904566 7.159482 43 H 6.725293 6.108822 7.451825 14.686442 6.990659 44 H 3.260109 3.959989 4.073615 10.935455 4.116459 45 H 2.518019 4.187932 2.738018 9.178271 3.747164 46 H 5.643591 6.972433 3.008049 9.673199 6.672568 47 H 6.636402 7.928661 3.490119 10.586717 7.744445 48 H 6.090562 6.955150 4.190468 11.353004 6.994566 11 12 13 14 15 11 C 0.000000 12 C 2.524393 0.000000 13 C 3.385697 1.554147 0.000000 14 C 4.798298 2.544206 1.565901 0.000000 15 C 5.896773 3.919079 2.563930 1.534471 0.000000 16 C 5.448444 2.967653 2.521706 1.504626 2.482268 17 C 7.216468 4.795441 4.820204 3.915437 4.668090 18 C 6.652887 4.374056 4.265427 3.672013 4.355398 19 C 10.300295 8.928696 8.912766 8.922407 9.290291 20 C 7.348658 5.343098 5.273899 4.935559 5.494792 21 C 8.337282 6.386773 6.519778 6.146272 6.782499 22 C 9.203710 7.460150 7.584184 7.345519 7.903631 23 C 9.192262 7.644170 7.615376 7.545887 7.958937 24 C 8.305596 6.799311 6.583967 6.603955 6.901787 25 C 7.341383 5.606163 5.330477 5.242054 5.588488 26 C 3.317197 2.518002 1.524196 2.538146 2.998798 27 C 3.747784 3.590642 2.533663 3.618844 3.657327 28 C 4.414323 4.730808 3.808451 4.767664 4.651366 29 C 4.717517 5.088690 4.353718 5.127507 5.097152 30 C 4.376315 4.395910 3.851069 4.429748 4.644698 31 C 3.678701 3.108822 2.564061 3.134011 3.626045 32 H 3.130144 4.458057 5.219111 6.629530 7.635959 33 H 1.080925 2.859356 3.591109 4.876618 5.921924 34 H 4.392717 2.664562 1.922179 2.466057 3.060578 35 H 4.917475 2.738495 2.169533 1.093186 2.153815 36 H 8.140252 5.757456 5.880953 4.951409 5.664552 37 H 8.591561 6.546997 6.814401 6.310720 7.053683 38 H 10.041392 8.321867 8.545857 8.274868 8.879729 39 H 8.546558 7.252674 6.923552 7.080848 7.247824 40 H 6.794400 5.120663 4.614999 4.621579 4.821804 41 H 4.041013 3.835126 2.726123 3.855519 3.803100 42 H 5.551018 6.136850 5.437620 6.178191 6.060801 43 H 5.019503 5.075290 4.700867 5.107757 5.361783 44 H 2.723631 1.091003 2.191135 2.819690 4.230634 45 H 3.301369 1.090984 2.176473 2.726969 4.174114 46 H 6.079705 4.227785 2.789421 2.170997 1.092488 47 H 6.847906 4.710698 3.514647 2.171068 1.092969 48 H 5.881580 4.241452 2.830928 2.174721 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432798 0.000000 18 C 2.230333 1.371744 0.000000 19 C 7.741104 6.610140 5.698790 0.000000 20 C 3.598300 2.535529 1.469497 4.229363 0.000000 21 C 4.722021 3.028763 2.502532 3.717322 1.403341 22 C 5.979297 4.406463 3.774339 2.451933 2.425077 23 C 6.328649 5.206183 4.269986 1.428809 2.800554 24 C 5.548292 4.944293 3.765246 2.452029 2.425650 25 C 4.164957 3.763582 2.487440 3.717872 1.402790 26 C 3.864689 6.249445 5.752547 10.277512 6.756110 27 C 4.868336 7.234085 6.545893 10.511351 7.359920 28 C 6.124303 8.528041 7.899934 11.846504 8.740788 29 C 6.580194 8.994651 8.551946 12.897597 9.542552 30 C 5.879269 8.229778 7.967454 12.717394 9.092613 31 C 4.538175 6.868323 6.614777 11.476312 7.763710 32 H 6.753350 7.926388 7.014909 8.773920 7.082418 33 H 5.732066 7.635455 7.207127 11.224791 8.052201 34 H 2.418256 4.171380 3.152902 7.093265 3.766152 35 H 2.119116 4.264890 4.332189 9.799762 5.701297 36 H 3.491472 1.080593 2.215700 6.606344 2.940172 37 H 4.826830 2.742344 2.729284 4.582696 2.163482 38 H 6.865401 5.069210 4.647662 2.675683 3.408032 39 H 6.190889 5.882895 4.634523 2.676151 3.408791 40 H 3.789733 4.034978 2.689107 4.591730 2.153059 41 H 4.881581 7.126034 6.263632 9.747946 6.892346 42 H 7.644492 10.061312 9.628689 13.915768 10.613369 43 H 6.528223 8.795629 8.673063 13.612370 9.872090 44 H 3.388455 5.157060 5.004695 9.845922 6.112883 45 H 2.548178 3.929501 3.521346 8.089613 4.455830 46 H 2.767940 4.790498 4.198019 8.608464 5.104905 47 H 2.692221 4.475973 4.408465 9.474770 5.606052 48 H 3.437008 5.702969 5.410536 10.267204 6.540763 21 22 23 24 25 21 C 0.000000 22 C 1.385352 0.000000 23 C 2.411607 1.402886 0.000000 24 C 2.791296 2.429143 1.402038 0.000000 25 C 2.416155 2.790701 2.411310 1.386288 0.000000 26 C 8.028781 9.067943 9.019902 7.911876 6.703635 27 C 8.693204 9.599732 9.351744 8.128944 7.045525 28 C 10.076815 10.983406 10.711277 9.467053 8.408426 29 C 10.840999 11.846389 11.700697 10.512233 9.373365 30 C 10.324483 11.429038 11.446358 10.353507 9.126579 31 C 8.969891 10.098238 10.176943 9.136479 7.877836 32 H 7.856757 8.286012 7.995123 7.228705 6.741802 33 H 9.067328 10.019250 10.066528 9.163777 8.119026 34 H 5.101012 5.995996 5.839894 4.720122 3.524501 35 H 6.799579 8.069873 8.400580 7.546945 6.172733 36 H 2.933094 4.253195 5.274537 5.287590 4.290248 37 H 1.084943 2.132992 3.389596 3.876009 3.404578 38 H 2.146865 1.084561 2.160144 3.411737 3.875236 39 H 3.875988 3.411983 2.159441 1.084698 2.148216 40 H 3.398310 3.874872 3.394491 2.142399 1.084195 41 H 8.244846 9.037621 8.658065 7.381784 6.398347 42 H 11.918641 12.913097 12.738700 11.529782 10.412783 43 H 11.056817 12.212953 12.313303 11.266955 10.008071 44 H 7.076214 8.227082 8.533249 7.757383 6.528080 45 H 5.397926 6.492994 6.785386 6.065855 4.879793 46 H 6.459180 7.452984 7.339383 6.186886 4.952445 47 H 6.799351 7.963121 8.127357 7.167827 5.851253 48 H 7.843699 8.951751 8.958127 7.849442 6.563883 26 27 28 29 30 26 C 0.000000 27 C 1.395985 0.000000 28 C 2.409904 1.386426 0.000000 29 C 2.829632 2.430734 1.386339 0.000000 30 C 2.446031 2.787343 2.382543 1.391418 0.000000 31 C 1.396793 2.381092 2.723896 2.397100 1.385861 32 H 5.642402 5.643818 6.470920 7.229408 7.228650 33 H 3.161795 3.686707 4.100054 4.094859 3.616999 34 H 3.194028 3.609470 4.994397 5.877683 5.634291 35 H 2.767626 4.041808 5.001167 5.062898 4.113820 36 H 7.304899 8.311044 9.599811 10.036377 9.227450 37 H 8.334202 9.139919 10.510301 11.160663 10.519634 38 H 10.045767 10.623876 12.009489 12.842299 12.378162 39 H 8.133048 8.164956 9.448868 10.586567 10.569878 40 H 5.885971 6.109532 7.450339 8.465668 8.312078 41 H 2.148308 1.082853 2.147704 3.405770 3.870091 42 H 3.913623 3.407651 2.149695 1.084171 2.164301 43 H 3.413445 3.871218 3.380217 2.164166 1.084389 44 H 2.742480 3.995349 4.933422 4.988579 4.050460 45 H 3.461514 4.494144 5.718859 6.140401 5.431780 46 H 3.325945 3.647172 4.728731 5.440563 5.229892 47 H 4.007821 4.719051 5.632559 5.960828 5.413927 48 H 2.667288 3.184196 3.921832 4.236706 3.855695 31 32 33 34 35 31 C 0.000000 32 H 6.484338 0.000000 33 H 3.112345 4.161155 0.000000 34 H 4.433520 5.021545 4.969219 0.000000 35 H 2.843339 7.122789 4.792130 3.470933 0.000000 36 H 7.868021 8.734106 8.564294 5.214994 5.208479 37 H 9.141781 8.331204 9.255005 5.632008 6.810964 38 H 11.031369 9.043610 10.859732 7.020908 8.936242 39 H 9.430260 7.267528 9.430405 5.007091 8.086234 40 H 7.122928 6.380876 7.533779 2.735169 5.635852 41 H 3.370151 5.311453 4.247884 3.170802 4.518954 42 H 3.390763 8.014688 4.862414 6.931981 6.069715 43 H 2.136909 8.013903 4.119260 6.555948 4.589314 44 H 2.803814 5.153557 2.683337 3.646295 2.568219 45 H 4.101980 4.596215 3.789118 2.561011 3.016009 46 H 4.257251 7.415231 6.258313 2.641588 3.063095 47 H 4.437595 8.591130 6.841356 3.869026 2.510570 48 H 3.075384 7.888867 5.746483 3.736923 2.475235 36 37 38 39 40 36 H 0.000000 37 H 2.315712 0.000000 38 H 4.713028 2.456243 0.000000 39 H 6.300865 4.960674 4.307854 0.000000 40 H 4.762256 4.301807 4.959418 2.471594 0.000000 41 H 8.203423 8.802692 10.084396 7.315602 5.415148 42 H 11.099071 12.243955 13.914215 11.562784 9.484929 43 H 9.744669 11.168703 13.130319 11.535521 9.235908 44 H 6.052737 7.094875 9.034262 8.268392 6.088654 45 H 4.839641 5.507936 7.312772 6.634599 4.570186 46 H 5.798145 6.887729 8.475799 6.418420 4.078999 47 H 5.361955 6.975594 8.888777 7.591978 5.199937 48 H 6.696655 8.117338 9.938568 8.119118 5.730952 41 42 43 44 45 41 H 0.000000 42 H 4.291578 0.000000 43 H 4.954053 2.521344 0.000000 44 H 4.484520 5.988376 4.527508 0.000000 45 H 4.574881 7.199682 6.081208 1.771410 0.000000 46 H 3.479262 6.395041 6.068474 4.773076 4.408146 47 H 4.881021 6.874370 5.998885 4.913688 4.818462 48 H 3.541562 5.133115 4.556675 4.419093 4.734300 46 47 48 46 H 0.000000 47 H 1.775246 0.000000 48 H 1.775351 1.770482 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293033 0.0726858 0.0656558 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.8236621053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.007792 -0.007569 0.012432 Rot= 1.000000 0.000366 -0.000037 -0.000219 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2370 79. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2370 79. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20985237 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067175 -0.000178680 -0.000076989 2 9 -0.000466027 -0.000139006 0.000067845 3 9 -0.000430272 0.000169493 0.000203980 4 8 -0.000764445 -0.000322488 0.000501942 5 7 -0.001469153 -0.000997817 -0.000421980 6 7 0.000166771 0.000986632 -0.000850752 7 7 -0.000308820 -0.000896210 0.000518866 8 7 -0.000186361 -0.000208880 -0.000123431 9 7 -0.000359433 0.000139982 -0.000110586 10 6 0.001625603 0.000266744 0.000704228 11 6 -0.000327156 0.000388887 0.000026409 12 6 0.000254526 0.000360478 0.000235192 13 6 0.000475911 -0.000041191 0.000088894 14 6 0.000417200 -0.000030583 0.000142062 15 6 -0.000160737 -0.000032547 0.000009324 16 6 -0.000007559 -0.000092779 0.000163141 17 6 -0.000034289 0.000248806 0.000276491 18 6 -0.000030043 -0.000160371 -0.000291625 19 6 0.000579135 -0.000236595 0.000096844 20 6 0.000063896 -0.000017030 -0.000012547 21 6 0.000131008 -0.000094815 -0.000051276 22 6 -0.000108360 0.000089042 -0.000321902 23 6 -0.000044078 -0.000010185 0.000122001 24 6 -0.000318671 0.000130404 0.000052563 25 6 -0.000017471 -0.000013867 0.000053411 26 6 0.000091126 0.000222318 -0.000241494 27 6 -0.000055103 -0.000140585 -0.000079688 28 6 0.000448196 -0.000161515 -0.000420352 29 6 -0.000013424 0.000022425 0.000043622 30 6 0.000010350 -0.000045423 0.000085318 31 6 0.000360796 0.000023670 -0.000242883 32 1 0.000146634 0.000041276 0.000054795 33 1 -0.000081225 -0.000091433 -0.000112033 34 1 0.000493448 0.000429969 -0.000208974 35 1 -0.000096663 0.000259926 -0.000114407 36 1 0.000006779 0.000014269 0.000021373 37 1 -0.000049355 0.000051623 0.000003751 38 1 0.000064258 -0.000038277 0.000051676 39 1 0.000051797 -0.000023621 0.000040892 40 1 -0.000034427 0.000016009 -0.000000411 41 1 -0.000068014 0.000126480 0.000047831 42 1 0.000054189 -0.000030686 0.000007695 43 1 -0.000049097 0.000008400 0.000028703 44 1 0.000047746 -0.000066142 -0.000074313 45 1 -0.000006495 0.000064688 0.000114479 46 1 0.000005034 0.000050858 -0.000015645 47 1 -0.000001773 -0.000031701 0.000014355 48 1 0.000061224 -0.000009951 -0.000006393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625603 RMS 0.000318150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267811 RMS 0.000219873 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= 1.38D-06 DEPred=-4.18D-05 R=-3.31D-02 Trust test=-3.31D-02 RLast= 9.29D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00313 0.00551 0.00748 0.00820 Eigenvalues --- 0.01090 0.01168 0.01299 0.01479 0.01666 Eigenvalues --- 0.01700 0.01706 0.01789 0.01804 0.01993 Eigenvalues --- 0.02062 0.02069 0.02131 0.02137 0.02159 Eigenvalues --- 0.02170 0.02173 0.02174 0.02197 0.02204 Eigenvalues --- 0.02210 0.02227 0.02231 0.02244 0.02245 Eigenvalues --- 0.02252 0.02259 0.02264 0.02383 0.02464 Eigenvalues --- 0.02499 0.02516 0.02551 0.04220 0.04493 Eigenvalues --- 0.04985 0.05370 0.05486 0.05573 0.05620 Eigenvalues --- 0.05902 0.06688 0.07218 0.09609 0.12718 Eigenvalues --- 0.15702 0.15895 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16023 0.16325 0.16457 Eigenvalues --- 0.17364 0.18710 0.20775 0.21948 0.22007 Eigenvalues --- 0.22372 0.22958 0.23107 0.23532 0.23660 Eigenvalues --- 0.23830 0.24033 0.24568 0.24899 0.24979 Eigenvalues --- 0.24998 0.24999 0.25000 0.25028 0.25189 Eigenvalues --- 0.26107 0.27262 0.28545 0.29035 0.29415 Eigenvalues --- 0.30396 0.31940 0.33235 0.34354 0.34433 Eigenvalues --- 0.34495 0.34568 0.34598 0.34760 0.35334 Eigenvalues --- 0.35370 0.35414 0.35450 0.35457 0.35493 Eigenvalues --- 0.35508 0.35682 0.35812 0.35834 0.35947 Eigenvalues --- 0.36639 0.39076 0.40963 0.41616 0.42349 Eigenvalues --- 0.42870 0.43025 0.44830 0.45298 0.45375 Eigenvalues --- 0.46621 0.46635 0.46884 0.46964 0.47445 Eigenvalues --- 0.47676 0.47995 0.48097 0.49069 0.51949 Eigenvalues --- 0.52429 0.53592 0.54138 0.56498 0.59229 Eigenvalues --- 0.62913 0.64104 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.19165628D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48984 1.39141 -0.21142 -0.17906 -0.20172 RFO-DIIS coefs: -0.28905 Iteration 1 RMS(Cart)= 0.01952261 RMS(Int)= 0.00005843 Iteration 2 RMS(Cart)= 0.00011430 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28254 0.00009 0.00115 -0.00074 0.00042 3.28296 R2 3.23996 0.00001 -0.00019 0.00043 0.00024 3.24021 R3 2.55846 0.00037 0.00015 0.00050 0.00065 2.55912 R4 2.54274 -0.00050 -0.00038 -0.00065 -0.00103 2.54171 R5 2.65476 -0.00022 -0.00029 -0.00050 -0.00080 2.65397 R6 1.84988 -0.00048 -0.00101 0.00008 -0.00092 1.84896 R7 2.55164 0.00064 0.00071 -0.00020 0.00051 2.55215 R8 2.54232 -0.00010 -0.00007 0.00032 0.00025 2.54257 R9 2.73452 -0.00037 0.00003 -0.00120 -0.00118 2.73334 R10 2.49766 0.00015 -0.00001 0.00011 0.00010 2.49776 R11 2.56695 -0.00027 0.00007 -0.00039 -0.00033 2.56662 R12 2.49919 0.00057 0.00055 -0.00061 -0.00005 2.49913 R13 2.46658 -0.00026 -0.00030 -0.00017 -0.00047 2.46611 R14 2.60572 -0.00012 0.00018 -0.00052 -0.00034 2.60538 R15 2.19845 -0.00037 0.00007 -0.00035 -0.00028 2.19817 R16 2.04437 0.00016 0.00021 -0.00004 0.00017 2.04455 R17 2.04265 0.00009 -0.00001 0.00023 0.00021 2.04287 R18 2.93691 0.00016 0.00075 -0.00086 -0.00011 2.93681 R19 2.06170 -0.00006 -0.00030 0.00044 0.00014 2.06183 R20 2.06166 0.00009 -0.00018 0.00062 0.00043 2.06209 R21 2.95912 0.00019 0.00111 -0.00163 -0.00052 2.95861 R22 2.88031 0.00048 0.00080 0.00014 0.00094 2.88125 R23 2.89973 0.00002 -0.00010 0.00015 0.00005 2.89978 R24 2.84333 0.00005 0.00054 -0.00112 -0.00058 2.84275 R25 2.06582 0.00025 -0.00005 0.00056 0.00051 2.06633 R26 2.06450 -0.00003 -0.00001 -0.00004 -0.00004 2.06446 R27 2.06541 0.00002 -0.00018 0.00029 0.00011 2.06553 R28 2.06490 0.00000 0.00011 -0.00016 -0.00005 2.06485 R29 2.59222 0.00007 -0.00002 0.00018 0.00016 2.59238 R30 2.04202 0.00001 0.00010 -0.00012 -0.00002 2.04201 R31 2.77695 -0.00007 -0.00002 -0.00014 -0.00016 2.77679 R32 2.70006 0.00018 -0.00028 0.00073 0.00045 2.70051 R33 2.65193 -0.00012 0.00032 -0.00069 -0.00037 2.65156 R34 2.65089 -0.00016 0.00049 -0.00096 -0.00047 2.65042 R35 2.61793 -0.00008 -0.00023 0.00016 -0.00007 2.61786 R36 2.05024 0.00006 -0.00002 0.00018 0.00017 2.05041 R37 2.65107 -0.00006 0.00048 -0.00074 -0.00026 2.65081 R38 2.04952 0.00004 0.00007 0.00001 0.00008 2.04961 R39 2.64947 -0.00011 0.00025 -0.00054 -0.00029 2.64918 R40 2.61970 -0.00008 -0.00030 0.00025 -0.00004 2.61966 R41 2.04978 0.00004 0.00013 -0.00008 0.00005 2.04984 R42 2.04883 -0.00001 -0.00003 0.00006 0.00003 2.04886 R43 2.63803 0.00005 0.00027 -0.00029 -0.00002 2.63801 R44 2.63956 0.00003 -0.00011 0.00011 0.00000 2.63956 R45 2.61996 0.00015 0.00021 0.00002 0.00023 2.62019 R46 2.04630 -0.00010 -0.00006 -0.00011 -0.00017 2.04613 R47 2.61980 -0.00005 0.00022 -0.00026 -0.00005 2.61976 R48 2.62940 0.00001 -0.00021 0.00024 0.00003 2.62943 R49 2.04879 -0.00001 0.00008 -0.00011 -0.00003 2.04875 R50 2.61890 -0.00011 0.00000 -0.00020 -0.00020 2.61870 R51 2.04920 0.00003 -0.00002 0.00008 0.00007 2.04927 A1 1.56435 0.00000 0.00029 -0.00056 -0.00027 1.56408 A2 1.85186 0.00048 0.00039 0.00244 0.00283 1.85469 A3 1.91522 -0.00077 -0.00137 -0.00015 -0.00151 1.91370 A4 2.10984 0.00065 -0.00000 0.00099 0.00098 2.11083 A5 2.25758 0.00013 0.00132 -0.00077 0.00056 2.25813 A6 1.78477 0.00122 0.00248 -0.00001 0.00246 1.78723 A7 1.78235 0.00095 0.00185 0.00020 0.00205 1.78440 A8 1.96104 -0.00001 -0.00022 -0.00002 -0.00024 1.96080 A9 2.01353 -0.00127 -0.00267 -0.00004 -0.00272 2.01081 A10 2.11973 0.00068 0.00144 0.00009 0.00153 2.12126 A11 2.14990 0.00059 0.00123 -0.00003 0.00119 2.15109 A12 1.92890 -0.00012 -0.00028 0.00001 -0.00028 1.92862 A13 2.14624 -0.00003 -0.00055 0.00045 -0.00010 2.14613 A14 2.20793 0.00015 0.00085 -0.00041 0.00043 2.20836 A15 1.96921 -0.00019 -0.00105 0.00054 -0.00051 1.96870 A16 1.89836 0.00003 0.00081 -0.00093 -0.00012 1.89824 A17 1.85699 0.00007 0.00029 0.00029 0.00058 1.85756 A18 1.93105 -0.00003 -0.00018 -0.00100 -0.00118 1.92987 A19 1.91096 0.00015 0.00065 0.00031 0.00096 1.91192 A20 1.89457 -0.00002 -0.00049 0.00087 0.00038 1.89495 A21 1.91623 -0.00027 0.00053 -0.00023 0.00030 1.91653 A22 1.92564 0.00027 0.00043 -0.00045 -0.00003 1.92561 A23 1.87160 0.00019 -0.00008 0.00136 0.00129 1.87288 A24 1.90696 0.00020 0.00039 -0.00094 -0.00054 1.90642 A25 1.91569 0.00014 -0.00051 0.00036 -0.00015 1.91554 A26 1.92753 -0.00053 -0.00076 -0.00006 -0.00083 1.92670 A27 1.94734 0.00000 -0.00044 0.00082 0.00038 1.94772 A28 1.92696 0.00071 0.00223 -0.00206 0.00017 1.92713 A29 1.88551 -0.00038 -0.00069 -0.00037 -0.00105 1.88446 A30 1.91154 -0.00053 0.00055 -0.00134 -0.00080 1.91074 A31 1.90147 0.00017 -0.00078 0.00149 0.00071 1.90218 A32 1.88980 0.00003 -0.00094 0.00156 0.00062 1.89042 A33 1.92570 -0.00005 -0.00006 -0.00066 -0.00071 1.92499 A34 1.92530 0.00003 -0.00021 0.00072 0.00050 1.92581 A35 1.93064 0.00002 0.00007 0.00012 0.00019 1.93083 A36 1.89617 0.00001 0.00016 -0.00008 0.00008 1.89625 A37 1.89668 -0.00002 0.00007 -0.00049 -0.00042 1.89626 A38 1.88845 0.00001 -0.00002 0.00039 0.00036 1.88881 A39 1.98167 0.00003 -0.00029 0.00065 0.00036 1.98202 A40 2.14296 0.00002 -0.00149 0.00160 0.00009 2.14305 A41 2.15823 -0.00006 0.00176 -0.00218 -0.00044 2.15779 A42 1.92878 -0.00015 -0.00052 0.00035 -0.00017 1.92861 A43 2.10522 0.00008 0.00046 -0.00021 0.00025 2.10548 A44 2.24899 0.00006 -0.00000 -0.00015 -0.00015 2.24884 A45 1.98880 0.00012 0.00077 -0.00040 0.00037 1.98917 A46 2.08962 -0.00010 -0.00041 -0.00003 -0.00045 2.08917 A47 2.20468 -0.00002 -0.00036 0.00044 0.00008 2.20476 A48 2.11458 0.00005 0.00007 0.00025 0.00031 2.11489 A49 2.09404 -0.00002 -0.00037 0.00022 -0.00015 2.09389 A50 2.07457 -0.00002 0.00030 -0.00046 -0.00016 2.07441 A51 2.10880 -0.00000 -0.00022 0.00029 0.00007 2.10887 A52 2.09881 -0.00002 0.00028 -0.00059 -0.00031 2.09850 A53 2.07542 0.00003 -0.00005 0.00029 0.00024 2.07565 A54 2.08997 0.00009 -0.00016 0.00056 0.00040 2.09037 A55 2.09865 0.00004 -0.00015 0.00057 0.00042 2.09907 A56 2.09453 -0.00013 0.00032 -0.00114 -0.00082 2.09371 A57 2.09380 0.00013 -0.00017 0.00056 0.00039 2.09419 A58 2.09497 0.00004 -0.00025 0.00066 0.00040 2.09537 A59 2.09441 -0.00017 0.00042 -0.00122 -0.00080 2.09361 A60 2.08944 0.00012 -0.00030 0.00091 0.00061 2.09005 A61 2.09444 -0.00012 0.00034 -0.00112 -0.00078 2.09366 A62 2.09930 0.00000 -0.00004 0.00021 0.00016 2.09947 A63 2.10915 -0.00002 -0.00004 -0.00009 -0.00013 2.10902 A64 2.08360 -0.00003 0.00005 -0.00048 -0.00043 2.08317 A65 2.09040 0.00005 -0.00001 0.00057 0.00055 2.09096 A66 2.09976 0.00022 0.00057 -0.00013 0.00044 2.10020 A67 2.14149 -0.00015 -0.00018 -0.00021 -0.00039 2.14110 A68 2.04184 -0.00008 -0.00034 0.00032 -0.00003 2.04181 A69 2.09477 0.00003 0.00026 -0.00015 0.00010 2.09488 A70 2.08762 -0.00009 -0.00016 -0.00031 -0.00047 2.08715 A71 2.10079 0.00006 -0.00009 0.00046 0.00037 2.10116 A72 2.06898 0.00012 0.00023 0.00023 0.00046 2.06945 A73 2.07651 -0.00006 0.00009 -0.00029 -0.00020 2.07631 A74 2.13769 -0.00006 -0.00032 0.00006 -0.00026 2.13743 A75 2.06164 0.00002 0.00018 -0.00002 0.00017 2.06181 A76 2.10240 -0.00007 -0.00030 -0.00023 -0.00053 2.10187 A77 2.11914 0.00005 0.00012 0.00025 0.00037 2.11951 A78 2.08279 0.00002 -0.00009 0.00008 -0.00001 2.08278 A79 2.11861 0.00004 0.00011 0.00023 0.00034 2.11895 A80 2.08178 -0.00006 -0.00002 -0.00031 -0.00033 2.08145 A81 2.08278 0.00001 -0.00003 0.00012 0.00008 2.08287 A82 2.05276 -0.00007 -0.00028 0.00018 -0.00011 2.05266 A83 2.14763 0.00006 0.00032 -0.00029 0.00003 2.14766 A84 3.14529 -0.00034 -0.00305 -0.00594 -0.00899 3.13630 A85 3.14091 0.00006 0.00217 -0.00256 -0.00039 3.14052 D1 -0.00084 0.00016 0.00315 -0.00125 0.00190 0.00106 D2 3.11417 0.00001 0.00036 0.00150 0.00185 3.11602 D3 0.00987 -0.00019 -0.00320 0.00012 -0.00308 0.00679 D4 -3.11247 -0.00003 -0.00069 0.00067 -0.00002 -3.11250 D5 1.28533 -0.00021 -0.00782 -0.00100 -0.00882 1.27652 D6 -0.81741 -0.00046 -0.00891 0.00060 -0.00831 -0.82572 D7 -2.91743 -0.00008 -0.00818 0.00011 -0.00807 -2.92551 D8 0.00312 -0.00005 -0.00057 -0.00003 -0.00060 0.00252 D9 3.11233 -0.00000 -0.00203 0.00222 0.00019 3.11252 D10 -0.00456 0.00009 0.00054 0.00118 0.00172 -0.00284 D11 -3.13043 -0.00004 0.00030 -0.00214 -0.00184 -3.13227 D12 -3.11021 0.00003 0.00219 -0.00136 0.00084 -3.10937 D13 0.04710 -0.00009 0.00194 -0.00468 -0.00273 0.04438 D14 -1.56447 -0.00009 -0.00342 0.00131 -0.00211 -1.56658 D15 2.56917 0.00006 -0.00306 0.00289 -0.00017 2.56900 D16 0.53132 0.00003 -0.00304 0.00219 -0.00085 0.53047 D17 1.53770 -0.00006 -0.00526 0.00407 -0.00118 1.53652 D18 -0.61184 0.00009 -0.00489 0.00565 0.00076 -0.61108 D19 -2.64969 0.00006 -0.00488 0.00495 0.00007 -2.64962 D20 -0.00079 -0.00001 0.00044 -0.00114 -0.00070 -0.00148 D21 3.13315 0.00002 -0.00019 0.00053 0.00034 3.13349 D22 -0.00182 0.00005 -0.00013 0.00182 0.00168 -0.00014 D23 -3.13560 0.00003 0.00051 0.00011 0.00062 -3.13498 D24 0.00373 -0.00008 -0.00024 -0.00172 -0.00196 0.00177 D25 3.12892 0.00005 0.00000 0.00175 0.00175 3.13067 D26 -0.00850 -0.00008 -0.00218 0.00202 -0.00015 -0.00866 D27 -3.12325 0.00007 0.00073 -0.00082 -0.00011 -3.12336 D28 0.01653 -0.00008 -0.00036 -0.00195 -0.00232 0.01421 D29 -3.13838 -0.00006 -0.00061 -0.00111 -0.00172 -3.14009 D30 0.91431 0.00006 0.00624 0.00240 0.00864 0.92295 D31 3.02833 0.00035 0.00734 0.00111 0.00844 3.03677 D32 -1.13885 -0.00010 0.00632 0.00066 0.00698 -1.13186 D33 3.04557 -0.00006 0.00641 0.00085 0.00726 3.05283 D34 -1.12359 0.00023 0.00751 -0.00045 0.00706 -1.11653 D35 0.99242 -0.00021 0.00649 -0.00089 0.00560 0.99802 D36 -1.15019 -0.00001 0.00610 0.00150 0.00760 -1.14259 D37 0.96383 0.00029 0.00720 0.00020 0.00740 0.97124 D38 3.07984 -0.00016 0.00618 -0.00024 0.00594 3.08579 D39 -1.05720 -0.00010 -0.00534 0.00065 -0.00469 -1.06189 D40 1.07283 -0.00027 -0.00341 -0.00194 -0.00534 1.06749 D41 3.13633 -0.00007 -0.00368 -0.00145 -0.00512 3.13121 D42 3.11770 -0.00006 -0.00650 0.00181 -0.00469 3.11300 D43 -1.03546 -0.00024 -0.00457 -0.00078 -0.00534 -1.04080 D44 1.02804 -0.00003 -0.00484 -0.00028 -0.00512 1.02292 D45 1.00889 -0.00002 -0.00564 0.00200 -0.00364 1.00525 D46 3.13892 -0.00020 -0.00370 -0.00059 -0.00429 3.13463 D47 -1.08077 0.00000 -0.00398 -0.00009 -0.00407 -1.08484 D48 -0.00169 -0.00003 -0.00997 -0.00247 -0.01243 -0.01412 D49 -3.12778 -0.00014 -0.01319 -0.00067 -0.01387 3.14154 D50 2.07908 -0.00017 -0.00966 -0.00174 -0.01140 2.06768 D51 -1.04702 -0.00027 -0.01289 0.00005 -0.01284 -1.05985 D52 -2.10051 -0.00017 -0.00999 -0.00271 -0.01270 -2.11321 D53 1.05658 -0.00028 -0.01321 -0.00092 -0.01414 1.04244 D54 1.00925 0.00028 0.00225 -0.00412 -0.00186 1.00739 D55 3.10444 0.00028 0.00229 -0.00418 -0.00190 3.10254 D56 -1.09002 0.00033 0.00216 -0.00316 -0.00100 -1.09101 D57 -1.12964 -0.00025 -0.00065 -0.00113 -0.00177 -1.13142 D58 0.96554 -0.00025 -0.00062 -0.00119 -0.00181 0.96374 D59 3.05428 -0.00020 -0.00074 -0.00017 -0.00091 3.05337 D60 3.08946 -0.00008 0.00063 -0.00311 -0.00248 3.08698 D61 -1.09854 -0.00008 0.00067 -0.00317 -0.00251 -1.10105 D62 0.99020 -0.00003 0.00054 -0.00215 -0.00161 0.98859 D63 2.38850 -0.00014 -0.00418 -0.00354 -0.00772 2.38078 D64 -0.78237 -0.00030 -0.00730 -0.00047 -0.00777 -0.79014 D65 -1.74371 -0.00002 -0.00289 -0.00479 -0.00768 -1.75138 D66 1.36861 -0.00018 -0.00601 -0.00172 -0.00772 1.36089 D67 0.32762 -0.00010 -0.00406 -0.00285 -0.00692 0.32071 D68 -2.84324 -0.00026 -0.00719 0.00023 -0.00696 -2.85020 D69 -0.01683 0.00019 0.00272 0.00097 0.00369 -0.01313 D70 3.13911 0.00017 0.00298 0.00007 0.00305 -3.14102 D71 3.10349 0.00001 -0.00004 0.00037 0.00032 3.10381 D72 -0.02376 -0.00001 0.00022 -0.00054 -0.00032 -0.02408 D73 2.85980 -0.00001 -0.00068 0.00053 -0.00015 2.85965 D74 -0.28153 -0.00004 -0.00125 0.00042 -0.00083 -0.28236 D75 -0.29689 0.00001 -0.00095 0.00148 0.00053 -0.29636 D76 2.84497 -0.00001 -0.00152 0.00137 -0.00015 2.84482 D77 3.13213 -0.00003 -0.00084 -0.00014 -0.00098 3.13115 D78 -0.02830 -0.00003 -0.00050 -0.00081 -0.00131 -0.02961 D79 -0.00973 -0.00001 -0.00027 -0.00003 -0.00030 -0.01003 D80 3.11303 -0.00001 0.00007 -0.00070 -0.00063 3.11240 D81 -3.13526 0.00003 0.00075 0.00023 0.00098 -3.13428 D82 -0.00263 0.00002 0.00048 0.00062 0.00109 -0.00153 D83 0.00658 0.00001 0.00019 0.00012 0.00031 0.00690 D84 3.13922 -0.00000 -0.00008 0.00051 0.00043 3.13965 D85 0.00641 -0.00000 0.00016 -0.00020 -0.00004 0.00637 D86 3.13816 0.00000 0.00033 -0.00030 0.00003 3.13819 D87 -3.11659 0.00000 -0.00019 0.00048 0.00029 -3.11630 D88 0.01516 0.00001 -0.00002 0.00037 0.00036 0.01551 D89 3.13764 0.00002 0.00038 0.00024 0.00062 3.13826 D90 0.00015 0.00001 0.00005 0.00033 0.00038 0.00053 D91 0.00586 0.00001 0.00021 0.00034 0.00055 0.00641 D92 -3.13162 0.00000 -0.00012 0.00042 0.00030 -3.13132 D93 -3.14072 -0.00002 -0.00046 -0.00015 -0.00061 -3.14133 D94 0.00461 -0.00001 -0.00017 -0.00047 -0.00063 0.00398 D95 -0.00324 -0.00001 -0.00013 -0.00023 -0.00037 -0.00361 D96 -3.14109 -0.00000 0.00017 -0.00055 -0.00039 -3.14148 D97 -0.00019 0.00000 0.00001 0.00001 0.00002 -0.00017 D98 -3.13279 0.00001 0.00029 -0.00038 -0.00009 -3.13288 D99 3.13765 -0.00001 -0.00029 0.00033 0.00004 3.13769 D100 0.00505 0.00000 -0.00001 -0.00006 -0.00007 0.00498 D101 -3.12721 -0.00003 -0.00115 0.00049 -0.00066 -3.12786 D102 0.01644 -0.00009 -0.00168 -0.00053 -0.00220 0.01424 D103 -0.00025 0.00006 0.00190 -0.00120 0.00070 0.00045 D104 -3.13979 0.00001 0.00137 -0.00222 -0.00085 -3.14064 D105 -0.00965 -0.00014 -0.00075 -0.00178 -0.00253 -0.01219 D106 3.12773 0.00005 0.00095 -0.00011 0.00084 3.12856 D107 -3.13623 -0.00025 -0.00388 -0.00005 -0.00393 -3.14016 D108 0.00115 -0.00006 -0.00219 0.00163 -0.00056 0.00059 D109 3.14084 -0.00003 -0.00061 0.00039 -0.00022 3.14062 D110 -0.00095 -0.00002 -0.00036 0.00016 -0.00019 -0.00114 D111 -0.00282 0.00003 -0.00009 0.00142 0.00134 -0.00148 D112 3.13857 0.00004 0.00017 0.00119 0.00136 3.13994 D113 -3.14053 -0.00003 -0.00076 0.00030 -0.00046 -3.14099 D114 0.00047 0.00002 0.00025 -0.00012 0.00013 0.00060 D115 0.00126 -0.00003 -0.00102 0.00053 -0.00049 0.00077 D116 -3.14092 0.00001 -0.00000 0.00011 0.00011 -3.14081 D117 -0.00036 0.00004 0.00076 -0.00014 0.00062 0.00026 D118 3.14123 0.00008 0.00146 -0.00006 0.00140 -3.14056 D119 -3.14136 -0.00000 -0.00027 0.00029 0.00002 -3.14134 D120 0.00023 0.00004 0.00043 0.00037 0.00080 0.00103 D121 3.13660 0.00019 0.00253 0.00068 0.00321 3.13981 D122 -0.00085 0.00000 0.00087 -0.00097 -0.00011 -0.00096 D123 -0.00500 0.00015 0.00185 0.00060 0.00245 -0.00254 D124 3.14074 -0.00004 0.00019 -0.00105 -0.00086 3.13988 Item Value Threshold Converged? Maximum Force 0.001268 0.000002 NO RMS Force 0.000220 0.000001 NO Maximum Displacement 0.080328 0.000006 NO RMS Displacement 0.019523 0.000004 NO Predicted change in Energy=-3.466576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976889 7.951416 6.688363 2 9 0 -1.997927 10.817993 2.791744 3 9 0 2.389551 9.354084 -0.039500 4 8 0 1.074238 8.419948 4.477568 5 7 0 1.116237 11.197957 5.101242 6 7 0 2.117893 10.920495 5.963598 7 7 0 2.709913 12.609738 4.579010 8 7 0 -0.492657 7.384047 6.487495 9 7 0 3.782173 4.247645 11.980047 10 6 0 3.046259 11.792516 5.610380 11 6 0 1.486529 12.201978 4.285699 12 6 0 -0.111375 10.433183 5.116384 13 6 0 -0.059974 9.193227 4.180934 14 6 0 -1.362059 8.345989 4.375755 15 6 0 -1.386436 7.125859 3.445502 16 6 0 -1.482674 7.890103 5.804249 17 6 0 -2.190618 7.253696 8.042973 18 6 0 -0.867036 7.024318 7.764709 19 6 0 2.996171 4.718280 11.263255 20 6 0 0.125096 6.437864 8.676257 21 6 0 -0.109152 6.369409 10.058016 22 6 0 0.825890 5.803860 10.909453 23 6 0 2.026564 5.298972 10.388707 24 6 0 2.276191 5.368784 9.010993 25 6 0 1.331343 5.933673 8.168442 26 6 0 0.066775 9.646698 2.730767 27 6 0 1.183918 9.287224 1.974780 28 6 0 1.300494 9.716707 0.661592 29 6 0 0.338138 10.503403 0.047711 30 6 0 -0.781070 10.869032 0.789177 31 6 0 -0.895589 10.440032 2.101871 32 1 0 3.998765 11.843113 6.121006 33 1 0 0.841892 12.602754 3.515983 34 1 0 0.887581 7.974937 5.328708 35 1 0 -2.218447 8.985817 4.145832 36 1 0 -2.740982 7.035204 8.946865 37 1 0 -1.022683 6.777111 10.478172 38 1 0 0.636800 5.758543 11.976486 39 1 0 3.204593 4.978277 8.608245 40 1 0 1.520016 5.980761 7.101812 41 1 0 1.955581 8.672156 2.420429 42 1 0 0.462667 10.820075 -0.981657 43 1 0 -1.566588 11.482281 0.361552 44 1 0 -0.937209 11.089600 4.837884 45 1 0 -0.259100 10.106962 6.147161 46 1 0 -0.508584 6.499255 3.619341 47 1 0 -2.283662 6.528286 3.626072 48 1 0 -1.389915 7.439751 2.398892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.935511 0.000000 3 F 8.719536 5.423001 0.000000 4 O 4.638833 4.246271 4.796515 0.000000 5 N 5.460097 3.895660 5.607890 2.847467 0.000000 6 N 5.941172 5.197224 6.210043 3.090346 1.350540 7 N 7.647813 5.344944 5.659731 4.498896 2.192181 8 N 2.556103 5.264636 7.402016 2.751011 4.365335 9 N 9.349052 12.688732 13.133340 9.001567 10.135680 10 C 7.224570 5.859882 6.188567 4.067720 2.082717 11 C 6.615298 4.035932 5.256738 3.809271 1.345468 12 C 4.103834 3.018461 5.831143 2.422164 1.446423 13 C 4.041991 2.885372 4.882429 1.404418 2.499877 14 C 2.848073 3.004035 5.880928 2.439544 3.847337 15 C 3.705028 3.799102 5.600742 2.965594 5.058343 16 C 1.737267 4.232400 7.161478 2.928928 4.265027 17 C 1.714644 6.349547 9.524492 4.973082 5.928429 18 C 2.543524 6.356199 8.771480 4.064681 5.333544 19 C 8.189033 11.572122 12.231555 7.965032 9.137329 20 C 3.983073 7.636769 9.465543 4.739042 6.035029 21 C 4.699067 8.726745 10.821813 6.061891 7.027522 22 C 6.073774 9.950511 11.615881 6.948003 7.931954 23 C 6.764803 10.216162 11.194785 6.751962 7.973959 24 C 6.297576 9.308116 9.889737 5.595198 7.114135 25 C 4.982248 7.990588 8.954850 4.457603 6.096448 26 C 5.272612 2.374583 3.627022 2.360342 3.021081 27 C 6.427640 3.624199 2.348478 2.651065 3.664730 28 C 7.598304 4.077985 1.345017 4.036638 4.683860 29 C 7.848585 3.617442 2.353048 4.950379 5.160040 30 C 6.937903 2.343847 3.610349 4.800459 4.722485 31 C 5.617911 1.354227 4.069017 3.688481 3.690274 32 H 8.007930 6.935068 6.836422 4.792891 3.124918 33 H 6.803090 3.431394 5.058711 4.298196 2.135829 34 H 4.096748 4.779677 5.742441 0.978426 3.239118 35 H 2.847751 2.288897 6.235886 3.357385 4.114181 36 H 2.448659 7.262722 10.604449 6.037221 6.855324 37 H 4.422734 8.738478 11.353659 6.565306 7.282186 38 H 6.769911 10.811998 12.664280 7.969204 8.779867 39 H 7.122937 9.746804 9.726021 5.783253 7.439404 40 H 4.927127 7.372341 7.945674 3.610403 5.602183 41 H 6.562316 4.513615 2.589326 2.252153 3.777688 42 H 8.881946 4.504785 2.598014 5.994812 6.129569 43 H 7.381361 2.556006 4.510112 5.770046 5.453719 44 H 4.175256 2.320686 6.153716 3.361961 2.073098 45 H 3.510791 3.845505 6.771777 2.722380 2.043470 46 H 4.197643 4.642689 5.471412 2.632668 5.187858 47 H 3.447244 4.379422 6.577270 3.947014 5.961650 48 H 4.602157 3.454928 4.888230 3.369530 5.263801 6 7 8 9 10 6 N 0.000000 7 N 2.262987 0.000000 8 N 4.426727 6.419238 0.000000 9 N 9.137528 11.218274 7.634089 0.000000 10 C 1.321759 1.358199 5.720827 9.901480 0.000000 11 C 2.203670 1.322485 5.654868 11.302405 2.086910 12 C 2.434108 3.603585 3.364900 10.026488 3.473107 13 C 3.302190 4.416253 2.963203 10.002352 4.295149 14 C 4.610791 5.899307 2.478031 10.054093 5.730280 15 C 5.746338 6.938145 3.181073 10.384464 6.790668 16 C 4.708795 6.430704 1.305010 8.895313 5.981442 17 C 6.027644 8.043720 2.306420 7.759583 7.344609 18 C 5.228193 7.358000 1.378710 6.862516 6.533814 19 C 8.205195 10.345830 6.487382 1.163222 9.055514 20 C 5.605688 7.846065 2.463241 5.393172 6.826792 21 C 6.514321 8.769740 3.731646 4.830993 7.690786 22 C 7.232614 9.483882 4.877424 3.508217 8.299049 23 C 7.154821 9.363058 5.090528 2.592260 8.126396 24 C 6.335075 8.500707 4.253922 3.512863 7.309002 25 C 5.508938 7.704176 2.873351 4.835037 6.618962 26 C 4.034953 4.379702 4.421037 11.335923 4.666266 27 C 4.410278 4.488850 5.176639 11.500159 4.791909 28 C 5.498047 5.069739 6.526702 12.813149 5.643331 29 C 6.191867 5.531242 7.203570 13.905988 6.319732 30 C 5.931380 5.438737 6.685741 13.780476 6.224570 31 C 4.921875 4.882979 5.360513 12.562064 5.447661 32 H 2.100876 2.150954 6.339594 9.595124 1.081927 33 H 3.232490 2.149320 6.151894 12.251264 3.146779 34 H 3.254700 5.036301 1.896574 8.155468 4.394672 35 H 5.084398 6.132632 3.320754 10.946810 6.143256 36 H 6.899568 8.936769 3.350396 7.715065 8.200995 37 H 6.885654 9.096809 4.071216 5.633868 8.087397 38 H 8.061899 10.293655 5.834977 3.489441 9.096243 39 H 6.594319 8.643995 4.894382 3.498066 7.446216 40 H 5.104308 7.191920 2.529319 5.649621 6.191145 41 H 4.199455 4.553356 4.918752 10.691072 4.593693 42 H 7.140478 6.258916 8.276906 14.907103 7.146716 43 H 6.728590 6.111184 7.448223 14.694850 6.994626 44 H 3.260287 3.959713 4.080436 10.958804 4.118113 45 H 2.519053 4.187842 2.754023 9.202501 3.748950 46 H 5.651663 6.972639 3.001570 9.663423 6.679802 47 H 6.642983 7.926408 3.482494 10.572822 7.749688 48 H 6.093228 6.949120 4.186270 11.346302 6.995703 11 12 13 14 15 11 C 0.000000 12 C 2.524276 0.000000 13 C 3.384558 1.554092 0.000000 14 C 4.794915 2.543447 1.565628 0.000000 15 C 5.892949 3.918676 2.564054 1.534498 0.000000 16 C 5.451094 2.969996 2.521380 1.504318 2.481334 17 C 7.219696 4.795551 4.818379 3.915112 4.669025 18 C 6.667154 4.382352 4.266024 3.671086 4.351510 19 C 10.342680 8.949915 8.917649 8.921440 9.280137 20 C 7.372618 5.356415 5.275813 4.934256 5.488065 21 C 8.359707 6.397968 6.520465 6.145301 6.777095 22 C 9.232901 7.474540 7.585877 7.344300 7.896369 23 C 9.229834 7.663439 7.619404 7.544711 7.949477 24 C 8.345328 6.820308 6.588893 6.601973 6.890345 25 C 7.375054 5.625130 5.334855 5.240053 5.577974 26 C 3.311038 2.518227 1.524692 2.537597 2.996214 27 C 3.731985 3.586179 2.534407 3.623893 3.666230 28 C 4.398333 4.727778 3.809287 4.771065 4.656420 29 C 4.707919 5.089051 4.354145 5.126116 5.091850 30 C 4.375434 4.400361 3.851274 4.423442 4.629673 31 C 3.680767 3.114856 2.564230 3.126205 3.609712 32 H 3.131846 4.459867 5.221029 6.634320 7.642722 33 H 1.081038 2.859552 3.588927 4.869975 5.913272 34 H 4.394825 2.661949 1.923403 2.471169 3.072223 35 H 4.908167 2.734336 2.168699 1.093456 2.154565 36 H 8.142105 5.756186 5.878688 4.951225 5.666393 37 H 8.606512 6.553329 6.813196 6.309996 7.050702 38 H 10.069166 8.335048 8.547116 8.274142 8.873597 39 H 8.591740 7.276314 6.929956 7.078825 7.234886 40 H 6.828993 5.140761 4.620372 4.618662 4.809087 41 H 4.019812 3.826447 2.726418 3.864766 3.822419 42 H 5.541028 6.137208 5.438027 6.176779 6.055259 43 H 5.023785 5.081996 4.700780 5.098234 5.340563 44 H 2.723380 1.091075 2.190286 2.814509 4.225136 45 H 3.301720 1.091213 2.177296 2.730462 4.178137 46 H 6.078286 4.227849 2.788211 2.170486 1.092464 47 H 6.843992 4.710423 3.514907 2.171502 1.093029 48 H 5.874757 4.240291 2.831800 2.174864 1.092673 16 17 18 19 20 16 C 0.000000 17 C 2.432711 0.000000 18 C 2.229798 1.371828 0.000000 19 C 7.740883 6.610698 5.699299 0.000000 20 C 3.597548 2.535579 1.469412 4.229965 0.000000 21 C 4.721611 3.029003 2.502509 3.717776 1.403145 22 C 5.978711 4.406592 3.774246 2.452300 2.424921 23 C 6.328189 5.206538 4.270259 1.429047 2.800919 24 C 5.547011 4.943920 3.764824 2.452389 2.425324 25 C 4.163619 3.763298 2.487043 3.718427 1.402540 26 C 3.864287 6.248345 5.752344 10.279788 6.756395 27 C 4.871087 7.235033 6.546025 10.508820 7.358651 28 C 6.126127 8.528721 7.899457 11.842924 8.738834 29 C 6.578937 8.993298 8.550353 12.896558 9.540743 30 C 5.875135 8.226484 7.965379 12.720284 9.091887 31 C 4.533697 6.864877 6.613294 11.481080 7.764128 32 H 6.765559 7.941358 7.042625 8.843708 7.123997 33 H 5.731391 7.635586 7.217413 11.261709 8.071436 34 H 2.418976 4.166861 3.149041 7.090191 3.761656 35 H 2.119504 4.264825 4.332443 9.801114 5.701667 36 H 3.491451 1.080583 2.215690 6.606718 2.940143 37 H 4.826583 2.742517 2.729142 4.583266 2.163188 38 H 6.865292 5.069744 4.647879 2.675346 3.408054 39 H 6.189637 5.882633 4.634221 2.675840 3.408567 40 H 3.787533 4.034223 2.688209 4.592440 2.152585 41 H 4.887069 7.128534 6.264493 9.742255 6.890436 42 H 7.643142 10.059967 9.626776 13.913606 10.610986 43 H 6.521789 8.790596 8.670037 13.616814 9.871284 44 H 3.386468 5.153425 5.009765 9.866640 6.123743 45 H 2.555227 3.932682 3.533941 8.112281 4.472830 46 H 2.767153 4.792384 4.193836 8.595615 5.096834 47 H 2.690833 4.477040 4.402408 9.459351 5.595949 48 H 3.436260 5.703630 5.407216 10.257734 6.534856 21 22 23 24 25 21 C 0.000000 22 C 1.385314 0.000000 23 C 2.411737 1.402749 0.000000 24 C 2.790586 2.428335 1.401886 0.000000 25 C 2.415653 2.790246 2.411588 1.386265 0.000000 26 C 8.028708 9.068328 9.021505 7.913490 6.704775 27 C 8.690476 9.596374 9.349352 8.127456 7.044820 28 C 10.073941 10.979721 10.707957 9.464086 8.406253 29 C 10.839565 11.844874 11.699277 10.510033 9.370974 30 C 10.325185 11.430585 11.448116 10.353639 9.125438 31 C 8.971549 10.101043 10.180429 9.138584 7.878438 32 H 7.895345 8.334802 8.057831 7.296316 6.799163 33 H 9.086103 10.044332 10.098664 9.196884 8.146262 34 H 5.092892 5.988496 5.836237 4.720116 3.525304 35 H 6.800635 8.070899 8.401574 7.546821 6.172357 36 H 2.933337 4.253297 5.274742 5.287068 4.289889 37 H 1.085031 2.133177 3.389809 3.875380 3.404068 38 H 2.147121 1.084605 2.159558 3.410816 3.874824 39 H 3.875305 3.411066 2.158852 1.084727 2.148319 40 H 3.397702 3.874434 3.394865 2.142730 1.084212 41 H 8.240054 9.031436 8.653142 7.379065 6.397547 42 H 11.916786 12.910959 12.736309 11.526427 10.409412 43 H 11.058345 12.215835 12.316164 11.267415 10.006628 44 H 7.086300 8.240844 8.551430 7.776150 6.543892 45 H 5.411707 6.509479 6.806743 6.089300 4.902186 46 H 6.452359 7.443798 7.327481 6.172751 4.939589 47 H 6.791438 7.952468 8.113106 7.150810 5.835662 48 H 7.838889 8.945143 8.949437 7.838950 6.554482 26 27 28 29 30 26 C 0.000000 27 C 1.395975 0.000000 28 C 2.410072 1.386545 0.000000 29 C 2.829552 2.430643 1.386315 0.000000 30 C 2.445958 2.787283 2.382654 1.391432 0.000000 31 C 1.396793 2.381063 2.724038 2.397012 1.385756 32 H 5.637243 5.625578 6.450385 7.216642 7.226621 33 H 3.155255 3.672196 4.084988 4.085333 3.615974 34 H 3.196531 3.613689 4.998624 5.880813 5.636269 35 H 2.767925 4.047270 5.005704 5.062981 4.108488 36 H 7.303648 8.311823 9.600507 10.035154 9.224281 37 H 8.333291 9.136599 10.507313 11.159373 10.520400 38 H 10.046194 10.620031 12.005598 12.841284 12.380765 39 H 8.135405 8.164130 9.446037 10.584249 10.569973 40 H 5.887023 6.110001 7.448618 8.462355 8.309004 41 H 2.147937 1.082764 2.147960 3.405786 3.869949 42 H 3.913520 3.407397 2.149336 1.084154 2.164517 43 H 3.413271 3.871184 3.380449 2.164412 1.084424 44 H 2.744065 3.993132 4.932906 4.991582 4.057716 45 H 3.462628 4.490327 5.716302 6.141429 5.437021 46 H 3.320693 3.652658 4.730014 5.432004 5.213351 47 H 4.006322 4.728913 5.639179 5.956514 5.398873 48 H 2.665089 3.196505 3.929509 4.230860 3.836905 31 32 33 34 35 31 C 0.000000 32 H 6.486662 0.000000 33 H 3.113827 4.162817 0.000000 34 H 4.434960 5.026927 4.970388 0.000000 35 H 2.835925 7.121740 4.779604 3.473973 0.000000 36 H 7.864622 8.747894 8.563240 5.209666 5.208441 37 H 9.143061 8.358482 9.267515 5.621465 6.812252 38 H 11.035062 9.089084 10.884182 7.012007 8.937946 39 H 9.432665 7.344593 9.468165 5.010377 8.085968 40 H 7.121773 6.439980 7.561006 2.742372 5.634207 41 H 3.369871 5.284301 4.229674 3.175662 4.527461 42 H 3.390787 7.999901 4.852888 6.935134 6.069928 43 H 2.136641 8.017148 4.123914 6.557214 4.580177 44 H 2.812373 5.155387 2.683702 3.643061 2.558595 45 H 4.108580 4.598295 3.790021 2.555440 3.016841 46 H 4.240544 7.425048 6.251973 2.654967 3.063302 47 H 4.421730 8.598893 6.832303 3.879246 2.512740 48 H 3.055202 7.891869 5.734584 3.749298 2.475598 36 37 38 39 40 36 H 0.000000 37 H 2.316045 0.000000 38 H 4.713584 2.456890 0.000000 39 H 6.300434 4.960070 4.306672 0.000000 40 H 4.761531 4.301082 4.959022 2.472270 0.000000 41 H 8.205588 8.797072 10.077031 7.313948 5.417441 42 H 11.097936 12.242529 13.912689 11.559023 9.480476 43 H 9.739779 11.170518 13.134793 11.535779 9.231736 44 H 6.047764 7.100543 9.047503 8.289657 6.104388 45 H 4.840845 5.516215 7.327511 6.660144 4.593707 46 H 5.801152 6.883682 8.467729 6.402361 4.063454 47 H 5.364415 6.971604 8.879809 7.572682 5.181555 48 H 6.698134 8.114723 9.932993 8.107061 5.719599 41 42 43 44 45 41 H 0.000000 42 H 4.291450 0.000000 43 H 4.953933 2.522024 0.000000 44 H 4.478432 5.991608 4.537385 0.000000 45 H 4.566401 7.200662 6.088867 1.771896 0.000000 46 H 3.497284 6.386079 6.046744 4.768630 4.412219 47 H 4.901115 6.869713 5.976066 4.907852 4.823035 48 H 3.565337 5.127062 4.530344 4.413051 4.737329 46 47 48 46 H 0.000000 47 H 1.775328 0.000000 48 H 1.775042 1.770741 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292313 0.0725300 0.0656048 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.3993475403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.002849 0.004742 -0.006989 Rot= 1.000000 -0.000213 0.000076 0.000136 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3114 1483. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20988316 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000105085 -0.000031386 0.000027949 2 9 -0.000052069 0.000140991 0.000037537 3 9 -0.000100613 0.000036153 0.000051811 4 8 -0.000077557 0.000166927 -0.000189257 5 7 -0.000208312 -0.000291326 -0.000015062 6 7 -0.000001366 0.000224689 -0.000155631 7 7 -0.000147017 -0.000067596 0.000206411 8 7 -0.000094889 -0.000217501 0.000147490 9 7 0.000075717 -0.000073195 -0.000191487 10 6 0.000388722 -0.000027334 0.000031489 11 6 -0.000032473 0.000137226 -0.000090722 12 6 0.000044785 0.000200005 0.000035124 13 6 0.000229158 -0.000201529 0.000141736 14 6 0.000034078 -0.000044078 0.000096507 15 6 -0.000069459 -0.000002345 -0.000004652 16 6 -0.000185451 0.000023090 -0.000028173 17 6 -0.000021690 -0.000031935 0.000128267 18 6 -0.000075782 0.000077998 -0.000030975 19 6 -0.000212878 0.000155668 0.000364991 20 6 -0.000026144 0.000015769 -0.000007357 21 6 0.000030821 -0.000033831 0.000104560 22 6 -0.000128872 0.000050703 0.000023700 23 6 0.000208250 -0.000112550 -0.000220640 24 6 -0.000096581 0.000049009 -0.000065766 25 6 0.000110339 -0.000042702 -0.000043678 26 6 0.000079032 0.000055069 -0.000047291 27 6 -0.000013289 0.000007775 0.000049743 28 6 0.000144241 -0.000052719 -0.000156236 29 6 -0.000031811 0.000034675 0.000041517 30 6 -0.000010375 0.000004622 0.000037491 31 6 0.000084241 -0.000095832 -0.000127571 32 1 0.000021539 0.000003167 0.000020457 33 1 -0.000002668 -0.000034876 -0.000019033 34 1 0.000054989 0.000060331 -0.000140768 35 1 0.000025817 -0.000087513 0.000000849 36 1 -0.000016779 -0.000005224 0.000013973 37 1 0.000005736 -0.000007167 0.000019618 38 1 -0.000014506 -0.000001855 0.000021782 39 1 0.000024436 -0.000011918 -0.000025591 40 1 0.000009449 -0.000009438 0.000003523 41 1 -0.000018598 0.000004118 0.000027710 42 1 0.000015230 -0.000006322 -0.000004864 43 1 -0.000009878 0.000000774 0.000008132 44 1 -0.000031118 -0.000001781 -0.000048329 45 1 -0.000058214 0.000033382 -0.000014260 46 1 0.000016959 0.000011907 0.000007972 47 1 0.000025336 0.000018347 0.000005597 48 1 0.000004434 -0.000020444 -0.000028592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388722 RMS 0.000100895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515330 RMS 0.000092325 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.08D-05 DEPred=-3.47D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.7838D-01 1.5120D-01 Trust test= 8.88D-01 RLast= 5.04D-02 DXMaxT set to 1.51D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00312 0.00603 0.00715 0.00763 Eigenvalues --- 0.01075 0.01168 0.01293 0.01482 0.01633 Eigenvalues --- 0.01704 0.01743 0.01791 0.01960 0.01994 Eigenvalues --- 0.02069 0.02071 0.02131 0.02138 0.02160 Eigenvalues --- 0.02169 0.02173 0.02176 0.02201 0.02204 Eigenvalues --- 0.02210 0.02226 0.02230 0.02243 0.02248 Eigenvalues --- 0.02259 0.02264 0.02264 0.02377 0.02459 Eigenvalues --- 0.02494 0.02524 0.03254 0.04173 0.04496 Eigenvalues --- 0.05026 0.05390 0.05525 0.05586 0.05612 Eigenvalues --- 0.05907 0.06824 0.07310 0.09601 0.12718 Eigenvalues --- 0.15650 0.15852 0.15990 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16041 0.16152 0.16731 Eigenvalues --- 0.18062 0.18732 0.20687 0.21892 0.21975 Eigenvalues --- 0.22358 0.22843 0.23224 0.23531 0.23638 Eigenvalues --- 0.23815 0.24077 0.24543 0.24910 0.24969 Eigenvalues --- 0.24990 0.24999 0.24999 0.25169 0.25379 Eigenvalues --- 0.26072 0.27248 0.28457 0.29047 0.29441 Eigenvalues --- 0.30330 0.31428 0.33308 0.34392 0.34444 Eigenvalues --- 0.34517 0.34578 0.34606 0.34749 0.35326 Eigenvalues --- 0.35414 0.35418 0.35448 0.35484 0.35496 Eigenvalues --- 0.35633 0.35738 0.35817 0.35858 0.35963 Eigenvalues --- 0.37297 0.38549 0.40955 0.41606 0.42346 Eigenvalues --- 0.42876 0.43029 0.44400 0.45361 0.46004 Eigenvalues --- 0.46611 0.46632 0.46874 0.46920 0.47438 Eigenvalues --- 0.47634 0.47995 0.48209 0.49340 0.51975 Eigenvalues --- 0.52203 0.53503 0.54148 0.56358 0.59292 Eigenvalues --- 0.63057 0.64132 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.66759498D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67297 0.14418 2.78956 -0.83802 -0.56697 RFO-DIIS coefs: -0.44256 -0.75916 Iteration 1 RMS(Cart)= 0.00653463 RMS(Int)= 0.00001633 Iteration 2 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00003 0.00041 -0.00071 -0.00029 3.28267 R2 3.24021 -0.00001 -0.00014 0.00034 0.00020 3.24041 R3 2.55912 0.00010 -0.00012 0.00037 0.00026 2.55937 R4 2.54171 -0.00012 0.00010 -0.00058 -0.00048 2.54123 R5 2.65397 -0.00021 0.00005 -0.00100 -0.00095 2.65301 R6 1.84896 -0.00016 -0.00021 0.00026 0.00005 1.84901 R7 2.55215 0.00009 0.00016 -0.00012 0.00004 2.55219 R8 2.54257 0.00007 -0.00009 0.00021 0.00012 2.54268 R9 2.73334 -0.00002 0.00031 -0.00094 -0.00063 2.73271 R10 2.49776 0.00005 -0.00004 0.00010 0.00006 2.49782 R11 2.56662 -0.00004 0.00013 -0.00026 -0.00013 2.56650 R12 2.49913 0.00009 0.00023 -0.00042 -0.00020 2.49894 R13 2.46611 0.00009 -0.00002 0.00012 0.00010 2.46621 R14 2.60538 0.00005 0.00016 -0.00020 -0.00004 2.60534 R15 2.19817 -0.00004 0.00011 -0.00024 -0.00013 2.19804 R16 2.04455 0.00003 0.00004 0.00000 0.00004 2.04459 R17 2.04287 0.00000 -0.00006 0.00014 0.00007 2.04294 R18 2.93681 0.00011 0.00028 -0.00058 -0.00030 2.93651 R19 2.06183 0.00004 -0.00016 0.00027 0.00011 2.06195 R20 2.06209 -0.00002 -0.00018 0.00033 0.00016 2.06225 R21 2.95861 0.00043 0.00042 -0.00111 -0.00069 2.95792 R22 2.88125 0.00012 0.00008 -0.00013 -0.00005 2.88120 R23 2.89978 0.00001 -0.00007 -0.00004 -0.00011 2.89967 R24 2.84275 0.00032 0.00030 -0.00019 0.00010 2.84285 R25 2.06633 -0.00007 -0.00017 0.00032 0.00014 2.06647 R26 2.06446 0.00001 0.00001 -0.00001 0.00000 2.06446 R27 2.06553 -0.00003 -0.00011 0.00013 0.00001 2.06554 R28 2.06485 0.00002 0.00006 0.00001 0.00007 2.06492 R29 2.59238 -0.00005 -0.00004 -0.00001 -0.00006 2.59232 R30 2.04201 0.00002 0.00005 -0.00005 0.00000 2.04201 R31 2.77679 -0.00001 0.00003 -0.00011 -0.00009 2.77670 R32 2.70051 -0.00002 -0.00025 0.00040 0.00015 2.70065 R33 2.65156 0.00008 0.00024 -0.00034 -0.00010 2.65146 R34 2.65042 0.00008 0.00034 -0.00048 -0.00013 2.65028 R35 2.61786 -0.00010 -0.00008 -0.00005 -0.00013 2.61773 R36 2.05041 0.00000 -0.00005 0.00012 0.00007 2.05048 R37 2.65081 0.00010 0.00029 -0.00034 -0.00006 2.65075 R38 2.04961 0.00002 0.00001 0.00004 0.00005 2.04966 R39 2.64918 0.00005 0.00019 -0.00027 -0.00007 2.64911 R40 2.61966 -0.00008 -0.00012 0.00006 -0.00005 2.61961 R41 2.04984 0.00003 0.00004 0.00001 0.00005 2.04989 R42 2.04886 -0.00000 -0.00002 0.00006 0.00004 2.04890 R43 2.63801 -0.00001 0.00012 -0.00025 -0.00012 2.63789 R44 2.63956 0.00004 -0.00006 0.00009 0.00003 2.63959 R45 2.62019 0.00007 0.00003 0.00009 0.00012 2.62032 R46 2.04613 -0.00000 0.00002 -0.00002 0.00000 2.04613 R47 2.61976 0.00001 0.00012 -0.00011 0.00000 2.61976 R48 2.62943 -0.00001 -0.00010 0.00017 0.00007 2.62949 R49 2.04875 0.00000 0.00005 -0.00006 -0.00002 2.04873 R50 2.61870 -0.00005 0.00006 -0.00018 -0.00012 2.61858 R51 2.04927 0.00000 -0.00003 0.00006 0.00003 2.04930 A1 1.56408 0.00018 0.00015 0.00008 0.00024 1.56432 A2 1.85469 0.00005 -0.00069 -0.00109 -0.00179 1.85290 A3 1.91370 -0.00015 -0.00014 -0.00024 -0.00038 1.91332 A4 2.11083 0.00017 -0.00032 0.00095 0.00063 2.11145 A5 2.25813 -0.00002 0.00045 -0.00065 -0.00021 2.25792 A6 1.78723 0.00024 0.00035 0.00030 0.00065 1.78788 A7 1.78440 0.00019 0.00022 0.00042 0.00064 1.78504 A8 1.96080 0.00008 -0.00009 0.00028 0.00020 1.96100 A9 2.01081 -0.00024 -0.00038 -0.00041 -0.00079 2.01003 A10 2.12126 0.00012 0.00019 0.00021 0.00039 2.12165 A11 2.15109 0.00012 0.00019 0.00020 0.00038 2.15147 A12 1.92862 -0.00003 -0.00005 -0.00007 -0.00012 1.92850 A13 2.14613 -0.00000 -0.00021 0.00019 -0.00003 2.14610 A14 2.20836 0.00004 0.00029 -0.00011 0.00016 2.20852 A15 1.96870 0.00004 -0.00036 0.00004 -0.00033 1.96838 A16 1.89824 -0.00002 0.00047 -0.00031 0.00016 1.89841 A17 1.85756 0.00002 -0.00001 0.00046 0.00045 1.85801 A18 1.92987 -0.00003 0.00022 -0.00080 -0.00058 1.92928 A19 1.91192 -0.00001 0.00000 0.00025 0.00025 1.91217 A20 1.89495 -0.00000 -0.00034 0.00044 0.00010 1.89505 A21 1.91653 0.00009 0.00021 0.00033 0.00053 1.91705 A22 1.92561 0.00013 -0.00021 -0.00067 -0.00089 1.92472 A23 1.87288 -0.00017 -0.00028 0.00036 0.00009 1.87297 A24 1.90642 -0.00005 0.00017 -0.00018 -0.00001 1.90641 A25 1.91554 -0.00005 -0.00015 0.00017 0.00002 1.91556 A26 1.92670 0.00005 0.00026 0.00000 0.00027 1.92697 A27 1.94772 -0.00015 -0.00031 -0.00027 -0.00060 1.94712 A28 1.92713 0.00052 0.00023 -0.00114 -0.00091 1.92622 A29 1.88446 -0.00013 0.00032 -0.00008 0.00025 1.88470 A30 1.91074 -0.00021 0.00059 -0.00049 0.00007 1.91080 A31 1.90218 0.00011 -0.00032 0.00081 0.00049 1.90267 A32 1.89042 -0.00014 -0.00048 0.00125 0.00077 1.89119 A33 1.92499 -0.00004 0.00014 -0.00083 -0.00069 1.92430 A34 1.92581 -0.00001 -0.00023 0.00061 0.00039 1.92619 A35 1.93083 0.00005 0.00001 0.00010 0.00010 1.93092 A36 1.89625 0.00002 0.00005 0.00009 0.00014 1.89640 A37 1.89626 -0.00001 0.00017 -0.00031 -0.00016 1.89610 A38 1.88881 -0.00001 -0.00010 0.00035 0.00023 1.88904 A39 1.98202 -0.00020 -0.00013 -0.00008 -0.00024 1.98178 A40 2.14305 -0.00014 -0.00057 0.00153 0.00090 2.14395 A41 2.15779 0.00035 0.00084 -0.00143 -0.00064 2.15715 A42 1.92861 -0.00013 -0.00016 -0.00005 -0.00022 1.92839 A43 2.10548 0.00006 0.00014 0.00000 0.00014 2.10562 A44 2.24884 0.00007 0.00003 0.00003 0.00006 2.24891 A45 1.98917 0.00008 0.00026 -0.00024 0.00002 1.98919 A46 2.08917 -0.00005 -0.00008 0.00007 -0.00001 2.08917 A47 2.20476 -0.00002 -0.00018 0.00017 -0.00000 2.20476 A48 2.11489 0.00001 -0.00005 -0.00006 -0.00011 2.11478 A49 2.09389 -0.00004 -0.00013 0.00025 0.00011 2.09400 A50 2.07441 0.00003 0.00019 -0.00019 0.00000 2.07441 A51 2.10887 -0.00001 -0.00012 0.00017 0.00005 2.10892 A52 2.09850 0.00003 0.00021 -0.00032 -0.00012 2.09839 A53 2.07565 -0.00002 -0.00008 0.00014 0.00006 2.07571 A54 2.09037 -0.00002 -0.00019 0.00027 0.00009 2.09045 A55 2.09907 0.00000 -0.00018 0.00036 0.00018 2.09924 A56 2.09371 0.00002 0.00037 -0.00063 -0.00026 2.09344 A57 2.09419 -0.00010 -0.00020 0.00005 -0.00015 2.09405 A58 2.09537 0.00008 -0.00021 0.00061 0.00040 2.09577 A59 2.09361 0.00003 0.00041 -0.00066 -0.00025 2.09336 A60 2.09005 0.00000 -0.00030 0.00056 0.00026 2.09031 A61 2.09366 0.00001 0.00036 -0.00065 -0.00028 2.09338 A62 2.09947 -0.00001 -0.00006 0.00008 0.00002 2.09949 A63 2.10902 -0.00003 0.00001 -0.00016 -0.00015 2.10888 A64 2.08317 0.00003 0.00013 -0.00010 0.00003 2.08320 A65 2.09096 0.00000 -0.00014 0.00026 0.00012 2.09108 A66 2.10020 -0.00009 0.00016 -0.00015 -0.00000 2.10020 A67 2.14110 0.00012 0.00002 -0.00018 -0.00018 2.14092 A68 2.04181 -0.00003 -0.00013 0.00031 0.00017 2.04199 A69 2.09488 0.00003 0.00008 -0.00014 -0.00006 2.09482 A70 2.08715 -0.00005 0.00007 -0.00038 -0.00032 2.08683 A71 2.10116 0.00002 -0.00013 0.00052 0.00038 2.10154 A72 2.06945 0.00003 -0.00002 0.00023 0.00021 2.06966 A73 2.07631 0.00001 0.00010 -0.00018 -0.00008 2.07623 A74 2.13743 -0.00004 -0.00008 -0.00006 -0.00013 2.13730 A75 2.06181 0.00002 0.00005 0.00010 0.00015 2.06196 A76 2.10187 -0.00003 0.00000 -0.00025 -0.00025 2.10162 A77 2.11951 0.00001 -0.00005 0.00015 0.00010 2.11961 A78 2.08278 0.00001 -0.00004 -0.00001 -0.00005 2.08273 A79 2.11895 0.00001 -0.00004 0.00018 0.00014 2.11909 A80 2.08145 -0.00002 0.00009 -0.00017 -0.00009 2.08137 A81 2.08287 0.00006 -0.00006 -0.00002 -0.00008 2.08278 A82 2.05266 -0.00008 -0.00007 0.00023 0.00016 2.05282 A83 2.14766 0.00002 0.00013 -0.00021 -0.00008 2.14758 A84 3.13630 0.00046 0.00173 0.01299 0.01472 3.15102 A85 3.14052 0.00009 0.00068 0.00404 0.00472 3.14524 D1 0.00106 0.00002 0.00021 0.00128 0.00149 0.00255 D2 3.11602 -0.00002 0.00025 0.00233 0.00255 3.11857 D3 0.00679 -0.00002 0.00003 -0.00110 -0.00108 0.00571 D4 -3.11250 0.00000 -0.00012 -0.00043 -0.00055 -3.11304 D5 1.27652 0.00006 -0.00057 0.00002 -0.00055 1.27597 D6 -0.82572 -0.00001 -0.00077 0.00046 -0.00031 -0.82602 D7 -2.92551 -0.00005 -0.00079 0.00062 -0.00017 -2.92568 D8 0.00252 -0.00002 0.00003 -0.00051 -0.00049 0.00203 D9 3.11252 0.00000 -0.00099 0.00164 0.00067 3.11319 D10 -0.00284 -0.00002 -0.00033 -0.00014 -0.00047 -0.00330 D11 -3.13227 0.00000 0.00056 -0.00170 -0.00115 -3.13343 D12 -3.10937 -0.00005 0.00077 -0.00256 -0.00177 -3.11115 D13 0.04438 -0.00003 0.00165 -0.00413 -0.00246 0.04192 D14 -1.56658 -0.00000 -0.00104 0.00118 0.00014 -1.56645 D15 2.56900 0.00003 -0.00141 0.00240 0.00099 2.56999 D16 0.53047 0.00003 -0.00126 0.00180 0.00055 0.53102 D17 1.53652 0.00003 -0.00226 0.00381 0.00155 1.53807 D18 -0.61108 0.00006 -0.00263 0.00503 0.00240 -0.60868 D19 -2.64962 0.00006 -0.00248 0.00444 0.00196 -2.64766 D20 -0.00148 0.00006 0.00028 0.00102 0.00131 -0.00017 D21 3.13349 -0.00001 -0.00020 -0.00015 -0.00036 3.13313 D22 -0.00014 -0.00007 -0.00047 -0.00110 -0.00158 -0.00172 D23 -3.13498 0.00000 0.00002 0.00009 0.00011 -3.13487 D24 0.00177 0.00005 0.00047 0.00070 0.00117 0.00294 D25 3.13067 0.00003 -0.00046 0.00234 0.00188 3.13255 D26 -0.00866 -0.00002 -0.00040 -0.00109 -0.00148 -0.01014 D27 -3.12336 0.00003 -0.00034 -0.00220 -0.00257 -3.12593 D28 0.01421 0.00001 0.00042 0.00022 0.00063 0.01484 D29 -3.14009 -0.00001 0.00017 0.00120 0.00137 -3.13872 D30 0.92295 -0.00009 0.00018 0.00129 0.00147 0.92441 D31 3.03677 0.00009 0.00013 0.00056 0.00069 3.03746 D32 -1.13186 0.00009 0.00047 0.00056 0.00103 -1.13083 D33 3.05283 -0.00011 0.00069 0.00033 0.00102 3.05385 D34 -1.11653 0.00007 0.00065 -0.00040 0.00025 -1.11628 D35 0.99802 0.00007 0.00099 -0.00040 0.00059 0.99861 D36 -1.14259 -0.00014 0.00041 0.00053 0.00094 -1.14164 D37 0.97124 0.00004 0.00036 -0.00020 0.00017 0.97141 D38 3.08579 0.00004 0.00071 -0.00020 0.00051 3.08630 D39 -1.06189 0.00010 0.00243 0.00121 0.00364 -1.05826 D40 1.06749 0.00010 0.00305 -0.00039 0.00267 1.07016 D41 3.13121 0.00014 0.00281 0.00042 0.00323 3.13444 D42 3.11300 -0.00006 0.00222 0.00134 0.00355 3.11655 D43 -1.04080 -0.00006 0.00284 -0.00027 0.00258 -1.03822 D44 1.02292 -0.00002 0.00260 0.00055 0.00314 1.02606 D45 1.00525 0.00001 0.00213 0.00124 0.00336 1.00861 D46 3.13463 0.00000 0.00275 -0.00036 0.00240 3.13703 D47 -1.08484 0.00005 0.00251 0.00045 0.00296 -1.08188 D48 -0.01412 0.00008 0.00033 -0.00158 -0.00124 -0.01535 D49 3.14154 0.00009 -0.00029 -0.00063 -0.00092 3.14062 D50 2.06768 0.00006 0.00034 -0.00088 -0.00054 2.06714 D51 -1.05985 0.00007 -0.00028 0.00006 -0.00022 -1.06008 D52 -2.11321 -0.00000 0.00062 -0.00099 -0.00037 -2.11358 D53 1.04244 0.00001 0.00000 -0.00005 -0.00005 1.04239 D54 1.00739 0.00020 0.00092 -0.00245 -0.00153 1.00586 D55 3.10254 0.00019 0.00094 -0.00248 -0.00154 3.10100 D56 -1.09101 0.00020 0.00065 -0.00158 -0.00094 -1.09195 D57 -1.13142 -0.00021 0.00046 -0.00049 -0.00001 -1.13143 D58 0.96374 -0.00022 0.00049 -0.00051 -0.00003 0.96371 D59 3.05337 -0.00021 0.00019 0.00038 0.00057 3.05394 D60 3.08698 0.00001 0.00091 -0.00219 -0.00127 3.08571 D61 -1.10105 0.00000 0.00094 -0.00222 -0.00129 -1.10234 D62 0.98859 0.00002 0.00064 -0.00133 -0.00069 0.98790 D63 2.38078 -0.00002 0.00143 -0.00033 0.00110 2.38187 D64 -0.79014 -0.00008 0.00143 0.00085 0.00227 -0.78786 D65 -1.75138 -0.00001 0.00153 -0.00176 -0.00022 -1.75161 D66 1.36089 -0.00007 0.00153 -0.00058 0.00095 1.36184 D67 0.32071 -0.00008 0.00119 -0.00033 0.00086 0.32157 D68 -2.85020 -0.00013 0.00118 0.00086 0.00204 -2.84817 D69 -0.01313 0.00001 -0.00025 0.00075 0.00050 -0.01263 D70 -3.14102 0.00003 0.00002 -0.00031 -0.00029 -3.14132 D71 3.10381 -0.00001 -0.00009 0.00001 -0.00008 3.10373 D72 -0.02408 0.00001 0.00018 -0.00105 -0.00088 -0.02495 D73 2.85965 0.00003 -0.00023 0.00001 -0.00022 2.85943 D74 -0.28236 0.00001 -0.00021 0.00030 0.00009 -0.28227 D75 -0.29636 -0.00000 -0.00051 0.00113 0.00062 -0.29574 D76 2.84482 -0.00001 -0.00049 0.00142 0.00093 2.84574 D77 3.13115 -0.00001 -0.00004 0.00029 0.00025 3.13139 D78 -0.02961 -0.00001 0.00018 -0.00026 -0.00008 -0.02969 D79 -0.01003 -0.00000 -0.00006 -0.00000 -0.00006 -0.01009 D80 3.11240 0.00000 0.00016 -0.00055 -0.00039 3.11201 D81 -3.13428 0.00001 -0.00000 -0.00027 -0.00028 -3.13456 D82 -0.00153 0.00001 -0.00010 -0.00003 -0.00013 -0.00167 D83 0.00690 -0.00000 0.00001 0.00001 0.00003 0.00693 D84 3.13965 -0.00001 -0.00008 0.00026 0.00017 3.13982 D85 0.00637 0.00000 0.00009 -0.00001 0.00008 0.00645 D86 3.13819 0.00000 0.00014 -0.00023 -0.00010 3.13808 D87 -3.11630 -0.00000 -0.00014 0.00054 0.00040 -3.11590 D88 0.01551 -0.00000 -0.00010 0.00031 0.00022 0.01573 D89 3.13826 0.00000 -0.00002 -0.00014 -0.00015 3.13810 D90 0.00053 -0.00000 -0.00007 0.00001 -0.00006 0.00046 D91 0.00641 0.00000 -0.00005 0.00008 0.00003 0.00644 D92 -3.13132 -0.00000 -0.00011 0.00023 0.00012 -3.13120 D93 -3.14133 -0.00000 -0.00003 0.00015 0.00012 -3.14121 D94 0.00398 -0.00000 0.00009 -0.00014 -0.00005 0.00393 D95 -0.00361 0.00000 0.00003 -0.00000 0.00003 -0.00358 D96 -3.14148 0.00000 0.00015 -0.00030 -0.00015 3.14156 D97 -0.00017 0.00000 -0.00000 -0.00001 -0.00001 -0.00018 D98 -3.13288 0.00001 0.00011 -0.00025 -0.00015 -3.13304 D99 3.13769 -0.00000 -0.00013 0.00028 0.00016 3.13785 D100 0.00498 0.00000 -0.00002 0.00004 0.00002 0.00500 D101 -3.12786 -0.00001 -0.00018 0.00027 0.00009 -3.12778 D102 0.01424 0.00001 0.00009 -0.00046 -0.00037 0.01387 D103 0.00045 -0.00002 0.00041 -0.00062 -0.00022 0.00023 D104 -3.14064 -0.00001 0.00068 -0.00136 -0.00067 -3.14131 D105 -0.01219 0.00006 0.00047 -0.00092 -0.00046 -0.01265 D106 3.12856 -0.00001 0.00003 -0.00007 -0.00005 3.12851 D107 -3.14016 0.00007 -0.00015 -0.00001 -0.00015 -3.14031 D108 0.00059 0.00000 -0.00059 0.00084 0.00026 0.00085 D109 3.14062 0.00001 -0.00013 0.00013 0.00000 3.14063 D110 -0.00114 0.00002 -0.00001 0.00019 0.00018 -0.00097 D111 -0.00148 -0.00000 -0.00042 0.00087 0.00046 -0.00102 D112 3.13994 0.00001 -0.00030 0.00093 0.00064 3.14058 D113 -3.14099 0.00000 -0.00012 0.00013 0.00002 -3.14097 D114 0.00060 -0.00000 0.00005 0.00007 0.00012 0.00072 D115 0.00077 -0.00000 -0.00023 0.00008 -0.00016 0.00062 D116 -3.14081 -0.00001 -0.00007 0.00001 -0.00006 -3.14087 D117 0.00026 -0.00001 0.00006 0.00012 0.00018 0.00044 D118 -3.14056 -0.00002 0.00009 0.00013 0.00021 -3.14035 D119 -3.14134 -0.00000 -0.00011 0.00019 0.00008 -3.14126 D120 0.00103 -0.00001 -0.00009 0.00020 0.00011 0.00114 D121 3.13981 -0.00006 -0.00008 0.00024 0.00016 3.13996 D122 -0.00096 0.00001 0.00036 -0.00060 -0.00024 -0.00120 D123 -0.00254 -0.00005 -0.00010 0.00023 0.00013 -0.00241 D124 3.13988 0.00002 0.00034 -0.00061 -0.00027 3.13961 Item Value Threshold Converged? Maximum Force 0.000515 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.026295 0.000006 NO RMS Displacement 0.006541 0.000004 NO Predicted change in Energy=-2.594834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980026 7.947331 6.684952 2 9 0 -1.997127 10.819715 2.795385 3 9 0 2.388822 9.358953 -0.039856 4 8 0 1.070622 8.412106 4.473913 5 7 0 1.117641 11.188890 5.104450 6 7 0 2.120293 10.908255 5.964653 7 7 0 2.711129 12.602176 4.586263 8 7 0 -0.495605 7.381990 6.484404 9 7 0 3.793302 4.257179 11.969381 10 6 0 3.049166 11.780642 5.613557 11 6 0 1.487603 12.195749 4.292163 12 6 0 -0.110684 10.425878 5.118670 13 6 0 -0.061356 9.188674 4.179730 14 6 0 -1.364365 8.343036 4.372372 15 6 0 -1.387656 7.123156 3.441856 16 6 0 -1.486010 7.886872 5.800748 17 6 0 -2.192658 7.253333 8.040971 18 6 0 -0.869095 7.024355 7.762444 19 6 0 2.998299 4.731905 11.265440 20 6 0 0.124094 6.441127 8.674836 21 6 0 -0.109644 6.375472 10.056763 22 6 0 0.826377 5.813262 10.909221 23 6 0 2.027704 5.308984 10.389473 24 6 0 2.276687 5.376118 9.011548 25 6 0 1.330897 5.937632 8.167847 26 6 0 0.066228 9.646088 2.730903 27 6 0 1.183047 9.287440 1.974163 28 6 0 1.300387 9.720641 0.662196 29 6 0 0.339101 10.510473 0.050667 30 6 0 -0.779818 10.875336 0.793011 31 6 0 -0.895025 10.442662 2.104371 32 1 0 4.002173 11.829199 6.123493 33 1 0 0.842742 12.598876 3.523807 34 1 0 0.881470 7.965973 5.323946 35 1 0 -2.219927 8.983719 4.141399 36 1 0 -2.742475 7.036084 8.945498 37 1 0 -1.023576 6.783114 10.476194 38 1 0 0.637818 5.770119 11.976467 39 1 0 3.205705 4.986180 8.609597 40 1 0 1.519292 5.982704 7.101059 41 1 0 1.953874 8.670471 2.418632 42 1 0 0.464331 10.829977 -0.977731 43 1 0 -1.564608 11.490766 0.367142 44 1 0 -0.935953 11.083842 4.841926 45 1 0 -0.258501 10.097129 6.148720 46 1 0 -0.509530 6.497236 3.616782 47 1 0 -2.284734 6.525005 3.621287 48 1 0 -1.389792 7.437188 2.395245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934107 0.000000 3 F 8.720106 5.423003 0.000000 4 O 4.638152 4.245600 4.796695 0.000000 5 N 5.458623 3.894849 5.606109 2.847862 0.000000 6 N 5.941309 5.196657 6.206978 3.091096 1.350561 7 N 7.646000 5.343414 5.658918 4.501174 2.192053 8 N 2.555812 5.261310 7.402315 2.748869 4.358821 9 N 9.349887 12.679044 13.123355 8.992133 10.116079 10 C 7.224494 5.859227 6.185605 4.069454 2.083302 11 C 6.613185 4.034496 5.256044 3.810887 1.345529 12 C 4.102384 3.018515 5.830630 2.422080 1.446088 13 C 4.041745 2.885120 4.882343 1.403914 2.499201 14 C 2.848679 3.003534 5.881008 2.438082 3.846450 15 C 3.705750 3.801832 5.602043 2.961362 5.056771 16 C 1.737112 4.230250 7.161982 2.927922 4.262294 17 C 1.714750 6.346139 9.524881 4.971484 5.921980 18 C 2.543404 6.352077 8.771559 4.062362 5.324978 19 C 8.189030 11.565360 12.230730 7.961449 9.120709 20 C 3.982944 7.631484 9.465123 4.735866 6.022960 21 C 4.698823 8.720177 10.820591 6.058805 7.014315 22 C 6.073500 9.943394 11.614450 6.944555 7.916917 23 C 6.764740 10.209681 11.193907 6.748275 7.958201 24 C 6.297398 9.302629 9.889563 5.591238 7.099093 25 C 4.982160 7.985851 8.954944 4.453752 6.083221 26 C 5.272566 2.374656 3.626843 2.360001 3.019840 27 C 6.427955 3.624331 2.348463 2.650962 3.663125 28 C 7.598695 4.078242 1.344762 4.036613 4.682176 29 C 7.848570 3.617605 2.352774 4.950088 5.158207 30 C 6.937514 2.344021 3.610175 4.800070 4.720930 31 C 5.617440 1.354362 4.068880 3.688043 3.688924 32 H 8.008447 6.934476 6.833146 4.794958 3.125535 33 H 6.800240 3.429412 5.058375 4.299264 2.135899 34 H 4.094367 4.777424 5.743072 0.978452 3.239005 35 H 2.849827 2.287416 6.234121 3.356340 4.114560 36 H 2.448850 7.259152 10.604834 6.035579 6.848353 37 H 4.422286 8.731367 11.351947 6.562519 7.269890 38 H 6.769725 10.804333 12.662455 7.965910 8.764583 39 H 7.122916 9.741901 9.726329 5.779224 7.424262 40 H 4.927146 7.368902 7.946560 3.606272 5.590362 41 H 6.562605 4.513490 2.589856 2.251903 3.775624 42 H 8.882002 4.505028 2.597535 5.994507 6.127688 43 H 7.380655 2.556119 4.509976 5.769589 5.452309 44 H 4.172850 2.320384 6.153143 3.361540 2.072970 45 H 3.509398 3.845751 6.771388 2.722287 2.043577 46 H 4.197594 4.644508 5.473652 2.626458 5.183865 47 H 3.448549 4.382849 6.578552 3.942909 5.960516 48 H 4.603333 3.459834 4.888846 3.365258 5.263295 6 7 8 9 10 6 N 0.000000 7 N 2.262391 0.000000 8 N 4.421268 6.413768 0.000000 9 N 9.115511 11.194665 7.631785 0.000000 10 C 1.321791 1.358131 5.715935 9.876880 0.000000 11 C 2.203443 1.322381 5.649010 11.281704 2.087312 12 C 2.434262 3.603104 3.358370 10.011303 3.473463 13 C 3.301894 4.416326 2.960439 9.992832 4.295288 14 C 4.610700 5.898786 2.477707 10.050388 5.730352 15 C 5.744318 6.937533 3.181171 10.381467 6.789246 16 C 4.707552 6.428455 1.305064 8.893697 5.980326 17 C 6.022550 8.036931 2.306392 7.761512 7.339318 18 C 5.220457 7.349708 1.378689 6.862473 6.526312 19 C 8.186364 10.326425 6.487575 1.163154 9.034992 20 C 5.593312 7.833754 2.463177 5.393213 6.814536 21 C 6.501085 8.755282 3.731460 4.835107 7.676980 22 C 7.216781 9.466860 4.877249 3.513969 8.282178 23 C 7.137187 9.345317 5.090580 2.592247 8.107719 24 C 6.317640 8.484563 4.253890 3.507267 7.291159 25 C 5.494024 7.690833 2.873371 4.831048 6.604363 26 C 4.033533 4.379077 4.419340 11.326117 4.665183 27 C 4.407889 4.488382 5.175991 11.490054 4.789952 28 C 5.495337 5.068702 6.526330 12.802988 5.640728 29 C 6.189193 5.529319 7.202577 13.895717 6.316924 30 C 5.929385 5.436676 6.684026 13.770428 6.222408 31 C 4.920437 4.881356 5.358353 12.552253 5.446211 32 H 2.101151 2.151131 6.335450 9.568361 1.081950 33 H 3.232346 2.149346 6.145910 12.231821 3.147199 34 H 3.256104 5.038473 1.893155 8.148358 4.397099 35 H 5.085824 6.132409 3.320917 10.944241 6.144376 36 H 6.893885 8.928947 3.350382 7.718974 8.194862 37 H 6.874206 9.082994 4.070847 5.640237 8.075131 38 H 8.046122 10.275735 5.834855 3.499445 9.078965 39 H 6.576079 8.627584 4.894491 3.487817 7.427347 40 H 5.090548 7.180675 2.529442 5.643502 6.178128 41 H 4.196383 4.553060 4.918397 10.680705 4.591336 42 H 7.137579 6.256742 8.276083 14.896692 7.143543 43 H 6.726808 6.108857 7.446187 14.684820 6.992554 44 H 3.260673 3.958776 4.073739 10.943939 4.118509 45 H 2.520014 4.187509 2.746067 9.187069 3.749837 46 H 5.646730 6.970138 3.001039 9.659096 6.675763 47 H 6.641424 7.926022 3.483223 10.572428 7.748635 48 H 6.091771 6.949475 4.186148 11.342002 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.523902 0.000000 13 C 3.384438 1.553935 0.000000 14 C 4.794117 2.543012 1.565263 0.000000 15 C 5.892482 3.917951 2.563181 1.534442 0.000000 16 C 5.448360 2.967036 2.520322 1.504374 2.481392 17 C 7.212861 4.789520 4.816345 3.915628 4.670850 18 C 6.658843 4.374366 4.262928 3.671076 4.352717 19 C 10.325589 8.936995 8.912439 8.921183 9.282412 20 C 7.360887 5.345996 5.271563 4.933960 5.489502 21 C 8.346103 6.386747 6.515823 6.144748 6.778594 22 C 9.217311 7.462224 7.580734 7.343671 7.898058 23 C 9.213926 7.650925 7.614267 7.544342 7.951433 24 C 8.330824 6.808385 6.583957 6.601652 6.892099 25 C 7.362711 5.614265 5.330357 5.239850 5.579515 26 C 3.310379 2.518095 1.524666 2.537512 2.997403 27 C 3.731506 3.585764 2.534328 3.623895 3.666983 28 C 4.397485 4.727436 3.809250 4.771175 4.658221 29 C 4.706326 5.088627 4.353928 5.126082 5.094681 30 C 4.373643 4.400123 3.851089 4.423355 4.633002 31 C 3.679221 3.114719 2.564100 3.126106 3.612572 32 H 3.132282 4.460332 5.221384 6.634718 7.641222 33 H 1.081077 2.859114 3.588469 4.868630 5.913113 34 H 4.395792 2.660383 1.921756 2.468085 3.066193 35 H 4.907713 2.735651 2.168618 1.093531 2.154932 36 H 8.134447 5.749924 5.876613 4.951847 5.668615 37 H 8.593304 6.542641 6.808674 6.309210 7.051957 38 H 10.052830 8.322603 8.541924 8.273506 8.875407 39 H 8.577296 7.264662 6.925197 7.078707 7.236793 40 H 6.818566 5.131129 4.616368 4.618699 4.810484 41 H 4.019342 3.825448 2.726014 3.864586 3.821910 42 H 5.539332 6.136778 5.437796 6.176780 6.058310 43 H 5.021831 5.081821 4.700556 5.098056 5.344268 44 H 2.722537 1.091135 2.189769 2.813545 4.225076 45 H 3.301499 1.091296 2.177402 2.730419 4.176915 46 H 6.075997 4.224804 2.785966 2.169939 1.092465 47 H 6.843825 4.710144 3.514314 2.171738 1.093036 48 H 5.875509 4.240923 2.831401 2.174911 1.092710 16 17 18 19 20 16 C 0.000000 17 C 2.432966 0.000000 18 C 2.229971 1.371798 0.000000 19 C 7.741170 6.610661 5.699391 0.000000 20 C 3.597637 2.535508 1.469367 4.230098 0.000000 21 C 4.721480 3.028697 2.502342 3.717731 1.403091 22 C 5.978586 4.406273 3.774067 2.452238 2.424849 23 C 6.328355 5.206477 4.270272 1.429124 2.800974 24 C 5.547162 4.943784 3.764690 2.452706 2.425135 25 C 4.163851 3.763324 2.487023 3.718749 1.402469 26 C 3.863707 6.246973 5.750193 10.275436 6.753182 27 C 4.871161 7.234579 6.545000 10.505992 7.356759 28 C 6.126291 8.528500 7.898742 11.840574 8.737350 29 C 6.578582 8.992427 8.548933 12.893189 9.538454 30 C 5.874271 8.224838 7.963104 12.715648 9.088588 31 C 4.532608 6.862864 6.610543 11.475885 7.760277 32 H 6.765076 7.936699 7.035760 8.821506 7.111973 33 H 5.728048 7.628451 7.209141 11.245824 8.060237 34 H 2.416311 4.164174 3.146012 7.088125 3.758622 35 H 2.120176 4.266338 4.333107 9.801009 5.701864 36 H 3.491704 1.080585 2.215696 6.606653 2.940144 37 H 4.826171 2.741928 2.728828 4.583214 2.163097 38 H 6.865187 5.069482 4.647783 2.674943 3.408069 39 H 6.189978 5.882656 4.634201 2.676038 3.408439 40 H 3.787942 4.034416 2.688282 4.592824 2.152558 41 H 4.887283 7.128303 6.263798 9.740079 6.888988 42 H 7.642871 10.059272 9.625561 13.910526 10.608950 43 H 6.520606 8.788512 8.667355 13.611585 9.867540 44 H 3.382679 5.146454 5.001332 9.853273 6.113076 45 H 2.552077 3.925398 3.524041 8.097729 4.460268 46 H 2.766642 4.793543 4.194479 8.597863 5.097896 47 H 2.691225 4.480240 4.404834 9.463547 5.598915 48 H 3.436411 5.705491 5.408177 10.259350 6.535843 21 22 23 24 25 21 C 0.000000 22 C 1.385244 0.000000 23 C 2.411710 1.402719 0.000000 24 C 2.790297 2.428097 1.401847 0.000000 25 C 2.415547 2.790187 2.411713 1.386236 0.000000 26 C 8.024717 9.063845 9.017292 7.909822 6.701671 27 C 8.687866 9.593351 9.346603 8.125225 7.043066 28 C 10.071556 10.976968 10.705682 9.462544 8.405170 29 C 10.836123 11.841007 11.696058 10.507770 9.369266 30 C 10.320611 11.425505 11.443711 10.350265 9.122732 31 C 8.966571 10.095542 10.175456 9.134480 7.875009 32 H 7.881673 8.317473 8.038053 7.277391 6.784220 33 H 9.072888 10.029415 10.083849 9.183667 8.134959 34 H 5.090339 5.986026 5.833781 4.717244 3.521920 35 H 6.800571 8.070637 8.401456 7.546699 6.172461 36 H 2.933107 4.253024 5.274708 5.286950 4.289953 37 H 1.085065 2.133179 3.389821 3.875121 3.403946 38 H 2.147188 1.084633 2.159393 3.410553 3.874791 39 H 3.875043 3.410797 2.158668 1.084753 2.148327 40 H 3.397629 3.874395 3.395003 2.142793 1.084232 41 H 8.238092 9.029119 8.650973 7.377229 6.396090 42 H 11.913526 12.907290 12.733374 11.524535 10.408053 43 H 11.053140 12.210090 12.311224 11.263668 10.003611 44 H 7.074323 8.227812 8.538590 7.764336 6.533286 45 H 5.398675 6.495449 6.792426 6.075435 4.889220 46 H 6.453533 7.445277 7.329314 6.174416 4.940903 47 H 6.794757 7.956103 8.116906 7.154119 5.838578 48 H 7.839954 8.946303 8.950765 7.840060 6.555436 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.410032 1.386611 0.000000 29 C 2.829361 2.430616 1.386316 0.000000 30 C 2.445868 2.787359 2.382790 1.391467 0.000000 31 C 1.396811 2.381150 2.724155 2.396950 1.385693 32 H 5.636249 5.623606 6.447591 7.213622 7.224356 33 H 3.154461 3.671895 4.084421 4.083844 3.613937 34 H 3.195509 3.613623 4.998627 5.880146 5.635037 35 H 2.766720 4.045910 5.004051 5.060998 4.106560 36 H 7.302200 8.311307 9.600243 10.034217 9.222522 37 H 8.329095 9.133748 10.504496 11.155344 10.515214 38 H 10.041430 10.616728 12.002432 12.836857 12.375081 39 H 8.132042 8.162167 9.444922 10.582557 10.567193 40 H 5.884731 6.108961 7.448427 8.461772 8.307541 41 H 2.147684 1.082764 2.148249 3.405930 3.870032 42 H 3.913316 3.407294 2.149180 1.084143 2.164599 43 H 3.413184 3.871275 3.380621 2.164542 1.084442 44 H 2.743706 3.992654 4.932513 4.991061 4.057286 45 H 3.462710 4.490054 5.716102 6.141192 5.437003 46 H 3.321378 3.653526 4.732412 5.435386 5.216752 47 H 4.007614 4.729648 5.641047 5.959681 5.402712 48 H 2.666815 3.196911 3.931244 4.234525 3.841886 31 32 33 34 35 31 C 0.000000 32 H 6.485243 0.000000 33 H 3.111895 4.163264 0.000000 34 H 4.433463 5.030167 4.970492 0.000000 35 H 2.834319 7.123199 4.778150 3.471727 0.000000 36 H 7.862497 8.742306 8.555300 5.207044 5.210153 37 H 9.137628 8.346683 9.254292 5.619076 6.812014 38 H 11.029078 9.071308 10.868366 7.009792 8.937685 39 H 9.429059 7.324068 9.455262 5.007668 8.085950 40 H 7.119484 6.426650 7.551701 2.738304 5.634487 41 H 3.369814 5.281958 4.229467 3.176037 4.526220 42 H 3.390754 7.996383 4.851396 6.934526 6.067899 43 H 2.136545 8.014934 4.121623 6.555713 4.578181 44 H 2.811938 5.155876 2.682634 3.640945 2.559265 45 H 4.108688 4.599353 3.789676 2.553745 3.019306 46 H 4.242921 7.420841 6.250383 2.646975 3.063214 47 H 4.424970 8.597715 6.832461 3.873020 2.513960 48 H 3.059784 7.890682 5.735929 3.743732 2.475871 36 37 38 39 40 36 H 0.000000 37 H 2.315521 0.000000 38 H 4.713367 2.457073 0.000000 39 H 6.300458 4.959836 4.306323 0.000000 40 H 4.761746 4.300973 4.959011 2.472394 0.000000 41 H 8.205296 8.794977 10.074535 7.312258 5.416463 42 H 11.097193 12.238601 13.908397 11.557766 9.480288 43 H 9.737543 11.164570 13.128325 11.532718 9.230105 44 H 6.040460 7.088646 9.034051 8.278294 6.095369 45 H 4.833434 5.504095 7.313620 6.646686 4.582139 46 H 5.802724 6.884585 8.469324 6.404254 4.064610 47 H 5.368235 6.974732 8.883704 7.576024 5.183968 48 H 6.700481 8.115643 9.934291 8.108279 5.720401 41 42 43 44 45 41 H 0.000000 42 H 4.291560 0.000000 43 H 4.954028 2.522285 0.000000 44 H 4.477479 5.991131 4.537013 0.000000 45 H 4.565469 7.200407 6.088906 1.772076 0.000000 46 H 3.496694 6.389882 6.050512 4.766526 4.408282 47 H 4.900530 6.873216 5.980537 4.908377 4.822199 48 H 3.563935 5.130863 4.535996 4.414782 4.737476 46 47 48 46 H 0.000000 47 H 1.775426 0.000000 48 H 1.774971 1.770926 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292381 0.0726520 0.0656582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1288187209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.004249 -0.000302 -0.000389 Rot= 1.000000 -0.000002 0.000017 -0.000124 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3134 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2807 2688. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20987541 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 0.000058100 0.000079652 0.000080288 2 9 0.000027192 0.000144155 -0.000031428 3 9 0.000060164 -0.000025663 -0.000029065 4 8 0.000167944 0.000109295 -0.000085137 5 7 0.000147597 0.000002873 0.000021102 6 7 0.000005789 -0.000051596 -0.000024057 7 7 0.000113992 0.000011156 -0.000083979 8 7 -0.000096678 -0.000171263 0.000188664 9 7 -0.000094386 0.000129419 0.000393587 10 6 -0.000064357 0.000067048 0.000055465 11 6 -0.000067559 0.000128767 -0.000009066 12 6 -0.000071496 0.000151197 0.000040746 13 6 0.000092454 -0.000092886 -0.000063891 14 6 -0.000173214 -0.000108825 0.000082577 15 6 -0.000065882 -0.000024966 -0.000034553 16 6 -0.000226026 -0.000089710 -0.000000002 17 6 -0.000052736 -0.000073224 0.000006948 18 6 -0.000057485 0.000074836 -0.000037800 19 6 0.000256064 -0.000293586 -0.000817539 20 6 -0.000060755 0.000026238 -0.000001422 21 6 -0.000075733 0.000013559 0.000142528 22 6 -0.000109397 0.000066217 0.000020499 23 6 -0.000186209 0.000156025 0.000375057 24 6 0.000152202 -0.000045325 -0.000084733 25 6 0.000110535 -0.000063110 -0.000020930 26 6 -0.000027586 0.000115025 -0.000028360 27 6 0.000005872 0.000029992 0.000031273 28 6 -0.000006931 0.000004178 -0.000023892 29 6 -0.000051894 0.000029390 0.000045599 30 6 -0.000022626 0.000033284 0.000005663 31 6 0.000033984 -0.000153618 -0.000078271 32 1 -0.000004952 -0.000014658 -0.000000268 33 1 0.000008185 0.000007867 0.000038136 34 1 0.000265353 -0.000014972 -0.000003451 35 1 0.000038069 -0.000164507 0.000074785 36 1 -0.000025338 -0.000007893 -0.000002119 37 1 0.000017360 -0.000030470 0.000013900 38 1 -0.000040805 0.000016049 0.000000819 39 1 0.000010062 -0.000002712 -0.000036284 40 1 0.000025617 -0.000032077 0.000027411 41 1 -0.000010622 -0.000019236 -0.000009510 42 1 0.000000028 0.000003792 -0.000013985 43 1 0.000009668 -0.000000232 -0.000002936 44 1 0.000011782 0.000010395 -0.000003205 45 1 -0.000025251 0.000071353 -0.000089081 46 1 -0.000014301 -0.000025625 -0.000019840 47 1 0.000024808 0.000039805 -0.000001289 48 1 -0.000010600 -0.000015411 -0.000008955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817539 RMS 0.000115259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856341 RMS 0.000136601 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= 7.75D-06 DEPred=-2.59D-07 R=-2.99D+01 Trust test=-2.99D+01 RLast= 2.08D-02 DXMaxT set to 7.56D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00310 0.00579 0.00731 0.00802 Eigenvalues --- 0.01014 0.01168 0.01252 0.01468 0.01592 Eigenvalues --- 0.01704 0.01771 0.01791 0.01989 0.02058 Eigenvalues --- 0.02069 0.02130 0.02137 0.02138 0.02163 Eigenvalues --- 0.02172 0.02174 0.02189 0.02203 0.02209 Eigenvalues --- 0.02227 0.02230 0.02232 0.02247 0.02251 Eigenvalues --- 0.02258 0.02263 0.02335 0.02443 0.02462 Eigenvalues --- 0.02512 0.02842 0.04136 0.04433 0.04967 Eigenvalues --- 0.05259 0.05415 0.05534 0.05611 0.05888 Eigenvalues --- 0.06662 0.06861 0.07769 0.09575 0.12700 Eigenvalues --- 0.15315 0.15783 0.15992 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16011 0.16069 0.16226 0.16762 Eigenvalues --- 0.18173 0.18654 0.20718 0.21306 0.22024 Eigenvalues --- 0.22209 0.22458 0.23012 0.23462 0.23536 Eigenvalues --- 0.23825 0.24259 0.24511 0.24846 0.24990 Eigenvalues --- 0.24999 0.25000 0.25128 0.25317 0.25682 Eigenvalues --- 0.26314 0.27284 0.28796 0.29048 0.29216 Eigenvalues --- 0.30117 0.30914 0.33347 0.34386 0.34466 Eigenvalues --- 0.34540 0.34569 0.34602 0.34755 0.35299 Eigenvalues --- 0.35355 0.35414 0.35449 0.35484 0.35495 Eigenvalues --- 0.35641 0.35761 0.35820 0.35889 0.35972 Eigenvalues --- 0.36100 0.38323 0.40993 0.41597 0.42351 Eigenvalues --- 0.42858 0.43053 0.44339 0.45395 0.46438 Eigenvalues --- 0.46614 0.46708 0.46881 0.46957 0.47435 Eigenvalues --- 0.47622 0.47995 0.48381 0.49590 0.51955 Eigenvalues --- 0.52216 0.53471 0.54190 0.56215 0.59286 Eigenvalues --- 0.63108 0.64261 1.25855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.79651869D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45298 0.68744 -0.00003 2.90935 -1.01845 RFO-DIIS coefs: -0.70020 -0.45737 -0.87373 Iteration 1 RMS(Cart)= 0.00402213 RMS(Int)= 0.00001351 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28267 0.00006 0.00004 -0.00013 -0.00008 3.28258 R2 3.24041 -0.00007 -0.00005 0.00002 -0.00004 3.24037 R3 2.55937 0.00000 -0.00008 0.00003 -0.00005 2.55932 R4 2.54123 0.00007 0.00018 -0.00015 0.00003 2.54126 R5 2.65301 0.00028 0.00044 -0.00052 -0.00008 2.65293 R6 1.84901 -0.00005 -0.00004 0.00019 0.00016 1.84916 R7 2.55219 -0.00003 -0.00002 -0.00001 -0.00003 2.55216 R8 2.54268 0.00011 -0.00007 0.00005 -0.00002 2.54266 R9 2.73271 0.00019 0.00014 -0.00006 0.00008 2.73279 R10 2.49782 0.00002 -0.00001 0.00002 0.00000 2.49783 R11 2.56650 0.00003 0.00002 0.00003 0.00005 2.56654 R12 2.49894 0.00005 0.00006 -0.00004 0.00003 2.49897 R13 2.46621 0.00010 -0.00011 0.00023 0.00013 2.46634 R14 2.60534 0.00004 -0.00008 0.00015 0.00007 2.60541 R15 2.19804 0.00012 0.00002 0.00002 0.00004 2.19808 R16 2.04459 -0.00001 -0.00002 0.00002 0.00000 2.04459 R17 2.04294 -0.00003 0.00000 -0.00003 -0.00003 2.04291 R18 2.93651 0.00027 -0.00010 0.00018 0.00008 2.93659 R19 2.06195 -0.00000 0.00001 -0.00005 -0.00004 2.06191 R20 2.06225 -0.00010 0.00005 -0.00014 -0.00008 2.06217 R21 2.95792 0.00083 -0.00025 0.00045 0.00020 2.95812 R22 2.88120 0.00018 0.00010 -0.00012 -0.00002 2.88118 R23 2.89967 0.00006 0.00008 -0.00011 -0.00003 2.89965 R24 2.84285 0.00035 -0.00043 0.00067 0.00024 2.84309 R25 2.06647 -0.00014 -0.00000 -0.00012 -0.00012 2.06635 R26 2.06446 0.00000 0.00001 0.00001 0.00001 2.06447 R27 2.06554 -0.00004 0.00003 -0.00009 -0.00006 2.06548 R28 2.06492 0.00000 -0.00007 0.00012 0.00005 2.06497 R29 2.59232 -0.00002 0.00010 -0.00014 -0.00004 2.59228 R30 2.04201 0.00001 -0.00001 0.00003 0.00002 2.04203 R31 2.77670 0.00004 -0.00000 0.00001 0.00001 2.77671 R32 2.70065 -0.00008 0.00002 -0.00014 -0.00012 2.70054 R33 2.65146 0.00012 -0.00005 0.00016 0.00011 2.65157 R34 2.65028 0.00017 -0.00007 0.00025 0.00017 2.65046 R35 2.61773 -0.00004 0.00009 -0.00016 -0.00006 2.61767 R36 2.05048 -0.00002 -0.00001 -0.00001 -0.00002 2.05045 R37 2.65075 0.00017 -0.00007 0.00023 0.00016 2.65092 R38 2.04966 0.00001 -0.00003 0.00004 0.00001 2.04967 R39 2.64911 0.00005 -0.00003 0.00010 0.00007 2.64918 R40 2.61961 -0.00007 0.00007 -0.00013 -0.00007 2.61954 R41 2.04989 0.00002 -0.00004 0.00007 0.00003 2.04992 R42 2.04890 -0.00002 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63789 0.00003 0.00003 -0.00003 0.00001 2.63790 R44 2.63959 0.00005 -0.00000 0.00001 0.00001 2.63960 R45 2.62032 0.00004 -0.00006 0.00010 0.00003 2.62035 R46 2.04613 -0.00000 -0.00002 0.00005 0.00003 2.04616 R47 2.61976 0.00002 -0.00004 0.00009 0.00004 2.61980 R48 2.62949 -0.00004 0.00000 -0.00002 -0.00002 2.62947 R49 2.04873 0.00001 -0.00001 0.00002 0.00002 2.04875 R50 2.61858 -0.00001 0.00004 -0.00004 -0.00000 2.61858 R51 2.04930 -0.00001 -0.00001 -0.00000 -0.00001 2.04929 A1 1.56432 0.00013 -0.00031 0.00047 0.00017 1.56449 A2 1.85290 0.00045 0.00124 -0.00212 -0.00088 1.85203 A3 1.91332 -0.00001 0.00016 -0.00011 0.00005 1.91337 A4 2.11145 0.00000 -0.00010 0.00016 0.00005 2.11150 A5 2.25792 0.00001 -0.00005 -0.00003 -0.00009 2.25783 A6 1.78788 0.00000 -0.00025 0.00023 -0.00002 1.78786 A7 1.78504 -0.00005 -0.00022 0.00020 -0.00002 1.78502 A8 1.96100 0.00005 -0.00026 0.00030 0.00005 1.96104 A9 2.01003 0.00005 0.00028 -0.00027 0.00001 2.01004 A10 2.12165 -0.00004 -0.00013 0.00009 -0.00004 2.12161 A11 2.15147 -0.00001 -0.00014 0.00018 0.00003 2.15151 A12 1.92850 0.00001 0.00004 -0.00005 -0.00002 1.92848 A13 2.14610 -0.00000 0.00008 -0.00014 -0.00008 2.14602 A14 2.20852 -0.00000 -0.00007 0.00018 0.00010 2.20862 A15 1.96838 0.00015 0.00015 -0.00025 -0.00010 1.96828 A16 1.89841 -0.00008 -0.00022 0.00034 0.00013 1.89853 A17 1.85801 -0.00003 -0.00004 0.00020 0.00017 1.85818 A18 1.92928 -0.00002 0.00010 -0.00010 -0.00001 1.92927 A19 1.91217 -0.00003 -0.00005 0.00004 -0.00001 1.91215 A20 1.89505 0.00000 0.00005 -0.00022 -0.00017 1.89488 A21 1.91705 -0.00003 -0.00030 0.00052 0.00021 1.91726 A22 1.92472 0.00029 -0.00028 0.00018 -0.00012 1.92460 A23 1.87297 -0.00016 0.00050 -0.00073 -0.00022 1.87276 A24 1.90641 0.00003 -0.00040 0.00057 0.00016 1.90657 A25 1.91556 -0.00004 0.00009 -0.00035 -0.00026 1.91530 A26 1.92697 -0.00010 0.00043 -0.00021 0.00022 1.92719 A27 1.94712 -0.00017 0.00047 -0.00075 -0.00031 1.94681 A28 1.92622 0.00076 -0.00097 0.00101 0.00003 1.92625 A29 1.88470 -0.00020 0.00030 -0.00005 0.00025 1.88496 A30 1.91080 -0.00033 -0.00016 0.00048 0.00028 1.91108 A31 1.90267 0.00013 0.00031 -0.00044 -0.00014 1.90253 A32 1.89119 -0.00020 0.00013 -0.00026 -0.00013 1.89106 A33 1.92430 0.00005 0.00027 -0.00031 -0.00005 1.92426 A34 1.92619 -0.00004 -0.00012 0.00009 -0.00003 1.92616 A35 1.93092 0.00002 0.00002 0.00000 0.00001 1.93093 A36 1.89640 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2.07623 0.00003 -0.00000 0.00004 0.00004 2.07626 A74 2.13730 -0.00002 0.00009 -0.00012 -0.00003 2.13727 A75 2.06196 0.00001 -0.00009 0.00013 0.00004 2.06200 A76 2.10162 -0.00000 0.00011 -0.00011 -0.00000 2.10162 A77 2.11961 -0.00000 -0.00002 -0.00002 -0.00004 2.11957 A78 2.08273 0.00001 0.00004 -0.00008 -0.00004 2.08269 A79 2.11909 -0.00001 -0.00005 0.00002 -0.00003 2.11906 A80 2.08137 0.00000 0.00001 0.00006 0.00007 2.08143 A81 2.08278 0.00009 0.00003 -0.00008 -0.00006 2.08273 A82 2.05282 -0.00013 -0.00004 0.00006 0.00002 2.05283 A83 2.14758 0.00004 0.00001 0.00003 0.00004 2.14762 A84 3.15102 -0.00086 -0.00829 -0.00231 -0.01061 3.14042 A85 3.14524 -0.00022 -0.00374 0.00135 -0.00239 3.14286 D1 0.00255 -0.00004 -0.00189 0.00142 -0.00047 0.00208 D2 3.11857 -0.00012 -0.00025 0.00018 -0.00010 3.11847 D3 0.00571 0.00003 0.00133 -0.00057 0.00075 0.00647 D4 -3.11304 0.00003 0.00063 -0.00045 0.00018 -3.11286 D5 1.27597 0.00007 0.00100 -0.00015 0.00086 1.27683 D6 -0.82602 -0.00014 0.00189 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0.00294 D25 3.13255 -0.00003 -0.00073 0.00072 -0.00001 3.13254 D26 -0.01014 0.00004 0.00190 -0.00186 0.00005 -0.01009 D27 -3.12593 0.00013 0.00031 -0.00061 -0.00033 -3.12626 D28 0.01484 -0.00002 -0.00086 0.00143 0.00056 0.01540 D29 -3.13872 -0.00006 -0.00105 0.00147 0.00042 -3.13831 D30 0.92441 -0.00017 0.00062 -0.00051 0.00011 0.92452 D31 3.03746 0.00019 -0.00020 0.00039 0.00020 3.03766 D32 -1.13083 0.00006 0.00013 0.00027 0.00041 -1.13042 D33 3.05385 -0.00018 0.00052 -0.00032 0.00020 3.05405 D34 -1.11628 0.00018 -0.00030 0.00058 0.00028 -1.11600 D35 0.99861 0.00005 0.00003 0.00046 0.00049 0.99910 D36 -1.14164 -0.00021 0.00061 -0.00063 -0.00003 -1.14167 D37 0.97141 0.00015 -0.00021 0.00027 0.00006 0.97146 D38 3.08630 0.00002 0.00012 0.00015 0.00027 3.08657 D39 -1.05826 0.00005 0.00082 0.00020 0.00102 -1.05723 D40 1.07016 0.00005 0.00017 0.00100 0.00120 1.07136 D41 3.13444 0.00012 -0.00002 0.00123 0.00121 3.13565 D42 3.11655 -0.00012 0.00166 -0.00091 0.00074 3.11729 D43 -1.03822 -0.00012 0.00101 -0.00011 0.00091 -1.03731 D44 1.02606 -0.00005 0.00082 0.00012 0.00093 1.02699 D45 1.00861 -0.00002 0.00154 -0.00071 0.00082 1.00942 D46 3.13703 -0.00003 0.00089 0.00009 0.00099 3.13801 D47 -1.08188 0.00004 0.00070 0.00031 0.00100 -1.08088 D48 -0.01535 0.00017 0.00247 0.00061 0.00309 -0.01227 D49 3.14062 0.00018 0.00317 0.00020 0.00336 -3.13920 D50 2.06714 0.00002 0.00244 0.00061 0.00306 2.07020 D51 -1.06008 0.00002 0.00314 0.00020 0.00334 -1.05674 D52 -2.11358 -0.00003 0.00228 0.00096 0.00324 -2.11034 D53 1.04239 -0.00002 0.00297 0.00055 0.00351 1.04591 D54 1.00586 0.00030 -0.00069 0.00091 0.00022 1.00608 D55 3.10100 0.00030 -0.00072 0.00096 0.00023 3.10123 D56 -1.09195 0.00028 -0.00089 0.00107 0.00018 -1.09177 D57 -1.13143 -0.00032 0.00038 -0.00020 0.00019 -1.13124 D58 0.96371 -0.00032 0.00035 -0.00015 0.00020 0.96391 D59 3.05394 -0.00034 0.00018 -0.00003 0.00015 3.05409 D60 3.08571 0.00004 0.00016 0.00010 0.00026 3.08597 D61 -1.10234 0.00004 0.00013 0.00014 0.00027 -1.10207 D62 0.98790 0.00002 -0.00003 0.00026 0.00022 0.98812 D63 2.38187 -0.00005 0.00028 0.00080 0.00108 2.38295 D64 -0.78786 -0.00014 0.00207 -0.00058 0.00148 -0.78638 D65 -1.75161 0.00002 0.00004 0.00085 0.00090 -1.75070 D66 1.36184 -0.00007 0.00183 -0.00053 0.00131 1.36315 D67 0.32157 -0.00013 0.00038 0.00044 0.00082 0.32239 D68 -2.84817 -0.00022 0.00217 -0.00094 0.00123 -2.84694 D69 -0.01263 -0.00001 -0.00057 -0.00033 -0.00090 -0.01353 D70 -3.14132 0.00003 -0.00037 -0.00037 -0.00075 3.14112 D71 3.10373 -0.00002 0.00019 -0.00046 -0.00027 3.10346 D72 -0.02495 0.00002 0.00039 -0.00050 -0.00011 -0.02506 D73 2.85943 0.00003 0.00028 -0.00021 0.00007 2.85950 D74 -0.28227 0.00001 0.00020 0.00003 0.00022 -0.28205 D75 -0.29574 -0.00001 0.00007 -0.00017 -0.00010 -0.29584 D76 2.84574 -0.00003 -0.00001 0.00007 0.00006 2.84580 D77 3.13139 -0.00002 -0.00007 0.00027 0.00020 3.13159 D78 -0.02969 -0.00000 -0.00000 0.00025 0.00025 -0.02944 D79 -0.01009 0.00000 0.00001 0.00004 0.00004 -0.01005 D80 3.11201 0.00001 0.00008 0.00002 0.00009 3.11211 D81 -3.13456 0.00002 0.00010 -0.00032 -0.00022 -3.13478 D82 -0.00167 0.00001 0.00015 -0.00040 -0.00026 -0.00192 D83 0.00693 -0.00000 0.00002 -0.00009 -0.00007 0.00686 D84 3.13982 -0.00001 0.00007 -0.00017 -0.00010 3.13971 D85 0.00645 -0.00000 -0.00006 0.00006 -0.00001 0.00644 D86 3.13808 0.00001 0.00002 0.00003 0.00004 3.13813 D87 -3.11590 -0.00002 -0.00014 0.00008 -0.00006 -3.11596 D88 0.01573 -0.00000 -0.00006 0.00005 -0.00001 0.01572 D89 3.13810 0.00002 0.00012 -0.00006 0.00005 3.13816 D90 0.00046 0.00001 0.00010 -0.00010 -0.00001 0.00046 D91 0.00644 0.00001 0.00004 -0.00003 0.00000 0.00644 D92 -3.13120 -0.00001 0.00002 -0.00007 -0.00006 -3.13126 D93 -3.14121 -0.00002 -0.00009 0.00001 -0.00008 -3.14129 D94 0.00393 -0.00001 -0.00005 0.00005 -0.00000 0.00392 D95 -0.00358 -0.00001 -0.00007 0.00005 -0.00002 -0.00360 D96 3.14156 0.00001 -0.00004 0.00009 0.00006 -3.14156 D97 -0.00018 0.00000 0.00001 0.00005 0.00006 -0.00013 D98 -3.13304 0.00001 -0.00002 0.00012 0.00009 -3.13294 D99 3.13785 -0.00001 -0.00004 0.00001 -0.00002 3.13783 D100 0.00500 0.00000 -0.00007 0.00008 0.00002 0.00501 D101 -3.12778 -0.00001 0.00021 -0.00011 0.00009 -3.12769 D102 0.01387 0.00001 0.00045 -0.00009 0.00037 0.01424 D103 0.00023 -0.00001 -0.00044 0.00027 -0.00017 0.00006 D104 -3.14131 0.00001 -0.00020 0.00030 0.00011 -3.14120 D105 -0.01265 0.00007 0.00012 0.00048 0.00060 -0.01205 D106 3.12851 -0.00001 -0.00018 -0.00002 -0.00020 3.12831 D107 -3.14031 0.00008 0.00077 0.00009 0.00086 -3.13945 D108 0.00085 -0.00000 0.00047 -0.00041 0.00007 0.00091 D109 3.14063 0.00001 0.00018 -0.00011 0.00006 3.14069 D110 -0.00097 0.00001 0.00008 0.00009 0.00016 -0.00081 D111 -0.00102 -0.00001 -0.00009 -0.00014 -0.00022 -0.00124 D112 3.14058 -0.00001 -0.00020 0.00006 -0.00013 3.14045 D113 -3.14097 0.00000 0.00018 -0.00012 0.00007 -3.14091 D114 0.00072 -0.00001 -0.00011 0.00012 0.00002 0.00074 D115 0.00062 -0.00000 0.00029 -0.00032 -0.00003 0.00059 D116 -3.14087 -0.00001 -0.00000 -0.00009 -0.00008 -3.14095 D117 0.00044 -0.00001 -0.00027 0.00019 -0.00008 0.00036 D118 -3.14035 -0.00002 -0.00037 0.00015 -0.00022 -3.14057 D119 -3.14126 -0.00000 0.00001 -0.00005 -0.00003 -3.14129 D120 0.00114 -0.00001 -0.00009 -0.00008 -0.00017 0.00097 D121 3.13996 -0.00007 -0.00041 -0.00031 -0.00072 3.13924 D122 -0.00120 0.00001 -0.00012 0.00018 0.00006 -0.00114 D123 -0.00241 -0.00006 -0.00031 -0.00027 -0.00058 -0.00300 D124 3.13961 0.00002 -0.00001 0.00021 0.00020 3.13981 Item Value Threshold Converged? Maximum Force 0.000856 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.021395 0.000006 NO RMS Displacement 0.004023 0.000004 NO Predicted change in Energy=-4.794631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980785 7.943508 6.683435 2 9 0 -1.992904 10.827897 2.800050 3 9 0 2.383783 9.355619 -0.043524 4 8 0 1.070255 8.409664 4.471366 5 7 0 1.118688 11.185981 5.104814 6 7 0 2.122070 10.904001 5.963701 7 7 0 2.711798 12.599892 4.587209 8 7 0 -0.495805 7.380895 6.483634 9 7 0 3.789162 4.267948 11.980703 10 6 0 3.050675 11.776859 5.613060 11 6 0 1.487973 12.193954 4.293615 12 6 0 -0.109907 10.423324 5.119217 13 6 0 -0.061557 9.187054 4.178928 14 6 0 -1.364769 8.341463 4.371253 15 6 0 -1.387902 7.122196 3.439953 16 6 0 -1.486551 7.884731 5.799570 17 6 0 -2.193380 7.249657 8.039482 18 6 0 -0.869342 7.022816 7.761576 19 6 0 3.000015 4.737097 11.266475 20 6 0 0.124292 6.441151 8.674485 21 6 0 -0.110167 6.375275 10.056340 22 6 0 0.826348 5.814769 10.909322 23 6 0 2.028852 5.312492 10.390128 24 6 0 2.278597 5.379831 9.012311 25 6 0 1.332272 5.939607 8.168112 26 6 0 0.065677 9.646306 2.730664 27 6 0 1.180309 9.285052 1.971935 28 6 0 1.297499 9.719978 0.660506 29 6 0 0.338221 10.514265 0.051552 30 6 0 -0.778427 10.881903 0.795926 31 6 0 -0.893509 10.447375 2.106684 32 1 0 4.004118 11.824602 6.122262 33 1 0 0.842392 12.598138 3.526444 34 1 0 0.880423 7.962359 5.320726 35 1 0 -2.220365 8.982091 4.140553 36 1 0 -2.743388 7.031453 8.943675 37 1 0 -1.025023 6.781334 10.475262 38 1 0 0.637189 5.771416 11.976458 39 1 0 3.208464 4.991405 8.610820 40 1 0 1.521228 5.984749 7.101428 41 1 0 1.949431 8.664489 2.414387 42 1 0 0.463265 10.835079 -0.976469 43 1 0 -1.561435 11.501008 0.372118 44 1 0 -0.935255 11.081715 4.843805 45 1 0 -0.257198 10.093545 6.148966 46 1 0 -0.509847 6.496126 3.614746 47 1 0 -2.285059 6.524043 3.618775 48 1 0 -1.389776 7.436899 2.393518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937235 0.000000 3 F 8.719210 5.422998 0.000000 4 O 4.639124 4.245479 4.796293 0.000000 5 N 5.459977 3.888723 5.608572 2.848076 0.000000 6 N 5.943204 5.191098 6.209085 3.091132 1.350547 7 N 7.647324 5.335553 5.663621 4.501787 2.192044 8 N 2.555695 5.262312 7.402389 2.749570 4.357340 9 N 9.348956 12.678707 13.131700 8.996467 10.112788 10 C 7.226257 5.852457 6.189030 4.069832 2.083273 11 C 6.614176 4.026581 5.260171 3.811421 1.345520 12 C 4.103438 3.014614 5.832014 2.422255 1.446133 13 C 4.042382 2.885095 4.882336 1.403871 2.499190 14 C 2.848870 3.007589 5.879661 2.438035 3.846681 15 C 3.705671 3.808901 5.598965 2.960393 5.056590 16 C 1.737068 4.232699 7.161337 2.928641 4.262418 17 C 1.714730 6.347885 9.524730 4.972764 5.922560 18 C 2.543276 6.352777 8.771795 4.063356 5.323776 19 C 8.188730 11.563194 12.232194 7.961484 9.115567 20 C 3.982820 7.631189 9.465892 4.736676 6.020365 21 C 4.698541 8.719191 10.821715 6.060039 7.012175 22 C 6.073213 9.941828 11.615854 6.945520 7.913767 23 C 6.764487 10.208012 11.195265 6.748565 7.953667 24 C 6.297396 9.301577 9.890709 5.591079 7.094033 25 C 4.982203 7.985504 8.955768 4.453736 6.078969 26 C 5.273030 2.374601 3.626877 2.359768 3.019274 27 C 6.427493 3.624283 2.348490 2.650580 3.665005 28 C 7.598370 4.078221 1.344778 4.036238 4.683269 29 C 7.848978 3.617561 2.352833 4.949745 5.157110 30 C 6.938826 2.344010 3.610234 4.799838 4.717840 31 C 5.618961 1.354335 4.068902 3.687866 3.685547 32 H 8.010410 6.927827 6.836540 4.795290 3.125499 33 H 6.800651 3.420571 5.063051 4.299780 2.135832 34 H 4.094662 4.777146 5.742512 0.978535 3.239619 35 H 2.850113 2.292529 6.232512 3.356380 4.115362 36 H 2.448854 7.260877 10.604687 6.036960 6.849277 37 H 4.421946 8.730426 11.353051 6.564176 7.268983 38 H 6.769328 10.802400 12.664007 7.967076 8.761784 39 H 7.122958 9.740838 9.727494 5.778539 7.418357 40 H 4.927431 7.369333 7.947145 3.605665 5.585815 41 H 6.561372 4.513433 2.589914 2.251455 3.779743 42 H 8.882386 4.504987 2.597610 5.994163 6.126558 43 H 7.382620 2.556188 4.510010 5.769405 5.448000 44 H 4.173341 2.315164 6.154788 3.361642 2.073084 45 H 3.510875 3.842810 6.772463 2.722485 2.043705 46 H 4.197296 4.650530 5.471082 2.625291 5.183355 47 H 3.448341 4.390766 6.574827 3.942159 5.960493 48 H 4.603406 3.468126 4.884712 3.363849 5.262996 6 7 8 9 10 6 N 0.000000 7 N 2.262422 0.000000 8 N 4.419942 6.412728 0.000000 9 N 9.111570 11.191325 7.633423 0.000000 10 C 1.321793 1.358157 5.714886 9.872993 0.000000 11 C 2.203462 1.322395 5.647751 11.278668 2.087328 12 C 2.434323 3.603124 3.356624 10.008565 3.473503 13 C 3.301750 4.416520 2.960145 9.994666 4.295325 14 C 4.610916 5.899089 2.477891 10.052873 5.730635 15 C 5.743802 6.937499 3.182257 10.387162 6.788907 16 C 4.707981 6.428740 1.305133 8.894981 5.980792 17 C 6.023804 8.037659 2.306435 7.759808 7.340518 18 C 5.219627 7.348805 1.378726 6.862361 6.525610 19 C 8.180520 10.320814 6.487372 1.163175 9.028949 20 C 5.590752 7.831418 2.463223 5.393066 6.812182 21 C 6.499380 8.753327 3.731517 4.832056 7.675336 22 C 7.213761 9.463716 4.877248 3.509812 8.279163 23 C 7.132105 9.340582 5.090469 2.592237 8.102626 24 C 6.311496 8.479297 4.253913 3.511330 7.285121 25 C 5.488937 7.686700 2.873437 4.833902 6.599600 26 C 4.032751 4.378628 4.419518 11.329356 4.664512 27 C 4.409321 4.491468 5.175964 11.495777 4.792199 28 C 5.495971 5.070813 6.526567 12.809367 5.642001 29 C 6.187690 5.527738 7.203144 13.900724 6.315213 30 C 5.926151 5.432033 6.684830 13.773398 6.218339 31 C 4.917195 4.876943 5.359027 12.554242 5.442315 32 H 2.101130 2.151174 6.334543 9.564025 1.081951 33 H 3.232321 2.149396 6.144540 12.229064 3.147218 34 H 3.257049 5.039712 1.893267 8.152591 4.398394 35 H 5.086684 6.133043 3.320838 10.945570 6.145150 36 H 6.895619 8.930025 3.350453 7.715875 8.196526 37 H 6.874210 9.082323 4.070950 5.635587 8.075121 38 H 8.043728 10.272929 5.834827 3.492187 9.076514 39 H 6.568583 8.621206 4.894506 3.495242 7.419828 40 H 5.084730 7.176272 2.529687 5.647854 6.172762 41 H 4.200339 4.559579 4.917882 10.687777 4.596858 42 H 7.135989 6.254996 8.276735 14.902252 7.141676 43 H 6.722382 6.102053 7.447250 14.686909 6.986782 44 H 3.260826 3.958749 4.071637 10.939966 4.118570 45 H 2.520334 4.187576 2.743612 9.182580 3.750036 46 H 5.645702 6.969982 3.002255 9.666204 6.675083 47 H 6.641198 7.926058 3.484687 10.578656 7.748504 48 H 6.090983 6.949222 4.187049 11.348030 6.994163 11 12 13 14 15 11 C 0.000000 12 C 2.523880 0.000000 13 C 3.384618 1.553977 0.000000 14 C 4.794356 2.543280 1.565368 0.000000 15 C 5.892548 3.917990 2.562990 1.534427 0.000000 16 C 5.448403 2.966897 2.520543 1.504501 2.481729 17 C 7.213179 4.789673 4.816851 3.915934 4.671263 18 C 6.657654 4.372900 4.262841 3.671317 4.353757 19 C 10.320453 8.932724 8.911154 8.921148 9.284232 20 C 7.358423 5.343452 5.271107 4.934196 5.490981 21 C 8.343865 6.384503 6.515554 6.144928 6.779902 22 C 9.214083 7.459267 7.580165 7.343808 7.899604 23 C 9.209481 7.647051 7.613216 7.544414 7.953249 24 C 8.326070 6.804260 6.582771 6.601879 6.894217 25 C 7.358860 5.610647 5.329378 5.240141 5.581518 26 C 3.310022 2.517890 1.524653 2.537779 2.997852 27 C 3.734510 3.586880 2.534295 3.622777 3.664523 28 C 4.399581 4.728170 3.809243 4.770495 4.656735 29 C 4.705144 5.088253 4.353911 5.126506 5.095772 30 C 4.369425 4.398643 3.851118 4.424997 4.636565 31 C 3.674869 3.112872 2.564127 3.128135 3.616469 32 H 3.132308 4.460368 5.221390 6.635001 7.640765 33 H 1.081061 2.858954 3.588641 4.868731 5.913343 34 H 4.396643 2.660396 1.921174 2.467003 3.064062 35 H 4.908285 2.736598 2.168855 1.093467 2.154772 36 H 8.135041 5.750346 5.877215 4.952147 5.668909 37 H 8.592110 6.541310 6.808787 6.309386 7.052902 38 H 10.049821 8.319864 8.541447 8.273579 8.876796 39 H 8.571759 7.260070 6.923740 7.078932 7.239110 40 H 6.814627 5.127447 4.615299 4.619192 4.812819 41 H 4.025117 3.827595 2.725940 3.862330 3.816837 42 H 5.538082 6.136405 5.437788 6.177213 6.059464 43 H 5.015695 5.079693 4.700618 5.100439 5.349366 44 H 2.722466 1.091114 2.189783 2.813676 4.225338 45 H 3.301464 1.091251 2.177396 2.730709 4.176860 46 H 6.075969 4.224485 2.785743 2.169899 1.092473 47 H 6.843908 4.710308 3.514166 2.171675 1.093003 48 H 5.875489 4.241018 2.831059 2.174925 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433132 0.000000 18 C 2.230093 1.371774 0.000000 19 C 7.741055 6.610431 5.699189 0.000000 20 C 3.597760 2.535451 1.469369 4.229893 0.000000 21 C 4.721545 3.028537 2.502319 3.717699 1.403152 22 C 5.978613 4.406092 3.773997 2.452297 2.424816 23 C 6.328325 5.206284 4.270132 1.429063 2.800831 24 C 5.547303 4.943807 3.764739 2.452510 2.425192 25 C 4.164045 3.763376 2.487111 3.718501 1.402561 26 C 3.864032 6.247464 5.750394 10.274762 6.753182 27 C 4.870711 7.234621 6.545130 10.506365 7.357114 28 C 6.126095 8.528658 7.899055 11.841209 8.737905 29 C 6.579054 8.992980 8.549438 12.893227 9.538920 30 C 5.875451 8.225837 7.963736 12.714859 9.088832 31 C 4.533900 6.863903 6.611051 11.474693 7.760269 32 H 6.765660 7.938189 7.035276 8.814981 7.109743 33 H 5.727764 7.628215 7.207676 11.240969 8.057697 34 H 2.416171 4.165074 3.146771 7.088506 3.759456 35 H 2.120145 4.266579 4.333108 9.800566 5.701783 36 H 3.491865 1.080596 2.215735 6.606524 2.940155 37 H 4.826240 2.741789 2.728853 4.583214 2.163202 38 H 6.865153 5.069230 4.647673 2.675227 3.408025 39 H 6.190124 5.882691 4.634259 2.675935 3.408510 40 H 3.788338 4.034631 2.688532 4.592500 2.152729 41 H 4.886047 7.127855 6.263625 9.741026 6.889353 42 H 7.643366 10.059840 9.626142 13.910793 10.609544 43 H 6.522292 8.789869 8.668176 13.610449 9.867782 44 H 3.382029 5.145862 4.999239 9.848412 6.109958 45 H 2.551911 3.925628 3.522018 8.092582 4.456879 46 H 2.766881 4.793785 4.195573 8.600132 5.099619 47 H 2.691645 4.480800 4.406339 9.466388 5.601075 48 H 3.436729 5.705940 5.409100 10.261022 6.537161 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411706 1.402804 0.000000 24 C 2.790537 2.428342 1.401887 0.000000 25 C 2.415750 2.790301 2.411608 1.386201 0.000000 26 C 8.024718 9.063650 9.016839 7.909419 6.701471 27 C 8.688483 9.594011 9.347044 8.125509 7.043274 28 C 10.072252 10.977744 10.706370 9.463196 8.405745 29 C 10.836424 11.841229 11.696274 10.508219 9.369854 30 C 10.320443 11.425057 11.443245 10.350226 9.123073 31 C 8.966196 10.094820 10.174609 9.134000 7.874960 32 H 7.880322 8.314581 8.032680 7.270824 6.779191 33 H 9.070333 10.026028 10.079607 9.179400 8.131488 34 H 5.091773 5.987276 5.834340 4.717218 3.521832 35 H 6.800365 8.070355 8.401130 7.546586 6.172452 36 H 2.932993 4.252894 5.274593 5.287051 4.290063 37 H 1.085053 2.133127 3.389823 3.875350 3.404157 38 H 2.147100 1.084638 2.159579 3.410825 3.874910 39 H 3.875299 3.411087 2.158824 1.084769 2.148295 40 H 3.397862 3.874507 3.394872 2.142664 1.084230 41 H 8.239047 9.030290 8.651857 7.377664 6.396187 42 H 11.913923 12.907648 12.733796 11.525229 10.408851 43 H 11.052759 12.209320 12.310500 11.263551 10.004011 44 H 7.071200 8.224018 8.534141 7.759947 6.529470 45 H 5.395807 6.491764 6.787633 6.070264 4.884524 46 H 6.455113 7.447181 7.331561 6.176993 4.943304 47 H 6.796656 7.958392 8.119662 7.157263 5.841499 48 H 7.841129 8.947706 8.952425 7.841997 6.557238 26 27 28 29 30 26 C 0.000000 27 C 1.395915 0.000000 28 C 2.410056 1.386629 0.000000 29 C 2.829359 2.430627 1.386338 0.000000 30 C 2.445899 2.787395 2.382829 1.391457 0.000000 31 C 1.396818 2.381149 2.724161 2.396914 1.385692 32 H 5.635532 5.625694 6.448721 7.211747 7.220198 33 H 3.154340 3.675217 4.087117 4.083085 3.609465 34 H 3.194982 3.613011 4.998082 5.879660 5.634654 35 H 2.766759 4.044659 5.003056 5.061012 4.107919 36 H 7.302726 8.311394 9.600407 10.034746 9.223494 37 H 8.329254 9.134476 10.505197 11.155578 10.514990 38 H 10.041220 10.617490 12.003246 12.836953 12.374382 39 H 8.131510 8.162329 9.445564 10.583069 10.567205 40 H 5.884659 6.109004 7.448991 8.462670 8.308423 41 H 2.147679 1.082780 2.148295 3.405974 3.870084 42 H 3.913323 3.407319 2.149206 1.084152 2.164572 43 H 3.413231 3.871308 3.380642 2.164513 1.084438 44 H 2.743653 3.993902 4.933509 4.990935 4.055841 45 H 3.462522 4.490844 5.716627 6.140845 5.435827 46 H 3.322118 3.651516 4.731518 5.437004 5.220433 47 H 4.007896 4.726947 5.639156 5.960583 5.406419 48 H 2.667113 3.193546 3.929024 4.235677 3.846309 31 32 33 34 35 31 C 0.000000 32 H 6.481386 0.000000 33 H 3.107225 4.163308 0.000000 34 H 4.433081 5.031586 4.971050 0.000000 35 H 2.836235 7.123989 4.778431 3.470957 0.000000 36 H 7.863525 8.744340 8.555243 5.208104 5.210424 37 H 9.137300 8.347180 9.252487 5.620924 6.811806 38 H 11.028149 9.069117 10.865035 7.011288 8.937306 39 H 9.428551 7.315639 9.450479 5.007101 8.085854 40 H 7.119934 6.420857 7.548394 2.737238 5.634746 41 H 3.369818 5.287380 4.235068 3.175306 4.524126 42 H 3.390719 7.994296 4.850601 6.934061 6.067895 43 H 2.136582 8.009010 4.114832 6.555412 4.580418 44 H 2.809976 5.155942 2.682351 3.640677 2.560175 45 H 4.107327 4.599574 3.789420 2.553844 3.020443 46 H 4.246625 7.419985 6.250672 2.644439 3.063064 47 H 4.428924 8.597507 6.832577 3.871132 2.513650 48 H 3.064558 7.889839 5.736242 3.741451 2.475808 36 37 38 39 40 36 H 0.000000 37 H 2.315405 0.000000 38 H 4.713148 2.456923 0.000000 39 H 6.300567 4.960081 4.306669 0.000000 40 H 4.761976 4.301243 4.959128 2.472197 0.000000 41 H 8.204935 8.796098 10.075964 7.312488 5.415969 42 H 11.097723 12.238872 13.908603 11.558579 9.481425 43 H 9.738866 11.164075 13.127180 11.532696 9.231226 44 H 6.040107 7.086228 9.030315 8.273614 6.091818 45 H 4.834041 5.502466 7.310294 6.641037 4.577357 46 H 5.802824 6.885741 8.471075 6.407088 4.067398 47 H 5.368621 6.976052 8.885766 7.579465 5.187247 48 H 6.700836 8.116489 9.935550 8.110432 5.722509 41 42 43 44 45 41 H 0.000000 42 H 4.291627 0.000000 43 H 4.954077 2.522212 0.000000 44 H 4.479562 5.991017 4.534743 0.000000 45 H 4.567110 7.200053 6.087196 1.771916 0.000000 46 H 3.491519 6.391613 6.055519 4.766465 4.407667 47 H 4.895198 6.874197 5.986200 4.908671 4.822389 48 H 3.557768 5.132075 4.542301 4.415335 4.737498 46 47 48 46 H 0.000000 47 H 1.775436 0.000000 48 H 1.775029 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): 0.2293479 0.0726560 0.0656545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1766626510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000579 -0.001465 0.002522 Rot= 1.000000 0.000072 0.000012 -0.000014 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2807 2688. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20987926 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013280 0.000051757 0.000037478 2 9 -0.000047323 0.000066380 -0.000045471 3 9 0.000043618 -0.000020123 -0.000024431 4 8 0.000080430 0.000026948 0.000093684 5 7 0.000094153 -0.000019425 0.000027458 6 7 0.000003765 -0.000029632 -0.000018261 7 7 0.000112146 -0.000002802 -0.000073499 8 7 -0.000125935 -0.000145175 0.000138159 9 7 0.000087848 -0.000007974 0.000017040 10 6 -0.000061077 0.000071435 0.000037786 11 6 -0.000046240 0.000126113 0.000017937 12 6 -0.000045112 0.000112289 0.000062112 13 6 0.000058723 0.000007566 -0.000122594 14 6 -0.000110949 -0.000097609 0.000079568 15 6 -0.000067745 -0.000036444 -0.000025135 16 6 -0.000159464 -0.000095999 0.000042286 17 6 -0.000045930 0.000001878 -0.000003203 18 6 -0.000021547 0.000003333 -0.000087273 19 6 -0.000154319 -0.000009480 -0.000017970 20 6 -0.000014903 0.000004834 -0.000024028 21 6 -0.000022910 0.000002956 0.000062415 22 6 -0.000037690 0.000013486 0.000063158 23 6 0.000071811 0.000003746 -0.000038088 24 6 0.000031880 -0.000010048 -0.000033720 25 6 0.000047173 -0.000025594 -0.000034725 26 6 -0.000052215 0.000126428 -0.000061733 27 6 -0.000005547 -0.000001320 0.000002056 28 6 -0.000012143 0.000010543 -0.000009838 29 6 -0.000032967 0.000014088 0.000028828 30 6 -0.000017985 0.000025751 0.000008299 31 6 0.000061809 -0.000137674 -0.000063724 32 1 -0.000003344 -0.000011627 -0.000005670 33 1 0.000013461 0.000024135 0.000030506 34 1 0.000379219 0.000007778 -0.000012548 35 1 0.000005053 -0.000084022 0.000049526 36 1 -0.000016947 0.000003016 -0.000007707 37 1 0.000014367 -0.000022475 0.000013659 38 1 -0.000015462 0.000003019 -0.000000477 39 1 0.000000727 -0.000001988 -0.000018911 40 1 0.000000595 -0.000015758 0.000024885 41 1 -0.000011339 0.000001576 -0.000015752 42 1 0.000002273 0.000002068 -0.000009141 43 1 0.000006071 0.000001223 0.000000179 44 1 0.000044866 0.000016148 -0.000004511 45 1 0.000001549 0.000065173 -0.000062353 46 1 -0.000024893 -0.000028600 -0.000030965 47 1 0.000009141 0.000021897 0.000002512 48 1 -0.000003412 -0.000011796 0.000012193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379219 RMS 0.000061549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755692 RMS 0.000124136 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= -3.86D-06 DEPred=-4.79D-06 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.2714D-01 4.3619D-02 Trust test= 8.05D-01 RLast= 1.45D-02 DXMaxT set to 7.56D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00311 0.00575 0.00705 0.00828 Eigenvalues --- 0.00985 0.01168 0.01246 0.01512 0.01573 Eigenvalues --- 0.01704 0.01789 0.01817 0.02016 0.02058 Eigenvalues --- 0.02069 0.02129 0.02136 0.02147 0.02163 Eigenvalues --- 0.02173 0.02174 0.02196 0.02203 0.02209 Eigenvalues --- 0.02228 0.02229 0.02232 0.02243 0.02248 Eigenvalues --- 0.02256 0.02261 0.02367 0.02462 0.02494 Eigenvalues --- 0.02771 0.02911 0.04141 0.04454 0.04995 Eigenvalues --- 0.05386 0.05533 0.05581 0.05615 0.05904 Eigenvalues --- 0.06836 0.07408 0.08467 0.09581 0.12715 Eigenvalues --- 0.15667 0.15699 0.15900 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16012 0.16023 0.16244 0.16815 Eigenvalues --- 0.18434 0.18855 0.20286 0.21787 0.22028 Eigenvalues --- 0.22281 0.22741 0.22926 0.23491 0.23587 Eigenvalues --- 0.23854 0.24029 0.24582 0.24889 0.24987 Eigenvalues --- 0.24999 0.25001 0.25101 0.25701 0.25778 Eigenvalues --- 0.26225 0.27398 0.28949 0.29177 0.30080 Eigenvalues --- 0.30131 0.31830 0.33285 0.34410 0.34422 Eigenvalues --- 0.34499 0.34559 0.34588 0.34765 0.35326 Eigenvalues --- 0.35391 0.35414 0.35448 0.35485 0.35492 Eigenvalues --- 0.35648 0.35764 0.35815 0.35892 0.35987 Eigenvalues --- 0.37329 0.38769 0.41087 0.41629 0.42353 Eigenvalues --- 0.42839 0.43053 0.45164 0.45398 0.46390 Eigenvalues --- 0.46619 0.46716 0.46897 0.46917 0.47443 Eigenvalues --- 0.47633 0.47996 0.48273 0.49737 0.51850 Eigenvalues --- 0.52418 0.53417 0.54217 0.56185 0.59348 Eigenvalues --- 0.63094 0.64168 1.26101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.97979676D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61949 0.17848 0.36098 -0.05087 2.85042 RFO-DIIS coefs: -0.95647 -0.68521 -0.48590 -0.83092 Iteration 1 RMS(Cart)= 0.00091991 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28258 0.00005 -0.00007 -0.00003 -0.00009 3.28249 R2 3.24037 -0.00006 0.00003 -0.00006 -0.00003 3.24034 R3 2.55932 0.00003 0.00002 -0.00001 0.00001 2.55933 R4 2.54126 0.00005 0.00004 -0.00005 -0.00002 2.54124 R5 2.65293 0.00037 0.00018 -0.00009 0.00009 2.65302 R6 1.84916 -0.00009 -0.00002 0.00013 0.00011 1.84928 R7 2.55216 -0.00002 -0.00001 -0.00003 -0.00005 2.55212 R8 2.54266 0.00012 -0.00002 0.00006 0.00004 2.54271 R9 2.73279 0.00018 -0.00006 0.00009 0.00003 2.73282 R10 2.49783 0.00002 0.00001 0.00000 0.00001 2.49784 R11 2.56654 0.00000 -0.00005 0.00007 0.00002 2.56656 R12 2.49897 0.00005 -0.00001 -0.00001 -0.00002 2.49895 R13 2.46634 0.00002 -0.00009 0.00015 0.00007 2.46641 R14 2.60541 -0.00001 -0.00010 0.00007 -0.00003 2.60538 R15 2.19808 0.00007 -0.00004 0.00005 0.00002 2.19810 R16 2.04459 -0.00001 -0.00001 0.00000 -0.00000 2.04459 R17 2.04291 -0.00002 0.00003 -0.00005 -0.00001 2.04289 R18 2.93659 0.00028 -0.00016 0.00028 0.00012 2.93671 R19 2.06191 -0.00002 0.00005 -0.00009 -0.00004 2.06187 R20 2.06217 -0.00008 0.00011 -0.00013 -0.00002 2.06214 R21 2.95812 0.00075 -0.00033 0.00055 0.00021 2.95833 R22 2.88118 0.00020 0.00005 0.00009 0.00015 2.88132 R23 2.89965 0.00007 0.00006 -0.00002 0.00004 2.89968 R24 2.84309 0.00023 -0.00035 0.00036 0.00001 2.84311 R25 2.06635 -0.00006 0.00010 -0.00013 -0.00004 2.06632 R26 2.06447 -0.00001 -0.00000 0.00001 0.00001 2.06448 R27 2.06548 -0.00002 0.00006 -0.00009 -0.00003 2.06544 R28 2.06497 -0.00002 -0.00006 0.00006 0.00000 2.06497 R29 2.59228 0.00002 0.00007 -0.00005 0.00002 2.59230 R30 2.04203 0.00000 -0.00002 0.00003 0.00000 2.04203 R31 2.77671 0.00004 -0.00002 0.00002 0.00001 2.77671 R32 2.70054 -0.00004 0.00012 -0.00017 -0.00005 2.70049 R33 2.65157 0.00008 -0.00012 0.00018 0.00006 2.65163 R34 2.65046 0.00006 -0.00018 0.00024 0.00006 2.65051 R35 2.61767 -0.00000 0.00008 -0.00010 -0.00003 2.61764 R36 2.05045 -0.00001 0.00002 -0.00003 -0.00001 2.05044 R37 2.65092 0.00007 -0.00016 0.00023 0.00007 2.65098 R38 2.04967 0.00000 -0.00001 0.00002 0.00000 2.04967 R39 2.64918 0.00003 -0.00009 0.00012 0.00003 2.64921 R40 2.61954 -0.00002 0.00008 -0.00010 -0.00002 2.61952 R41 2.04992 0.00001 -0.00003 0.00005 0.00001 2.04993 R42 2.04890 -0.00003 0.00001 -0.00001 -0.00001 2.04889 R43 2.63790 0.00003 -0.00002 0.00003 0.00001 2.63791 R44 2.63960 0.00004 0.00001 0.00001 0.00002 2.63962 R45 2.62035 0.00002 -0.00004 0.00007 0.00003 2.62038 R46 2.04616 -0.00002 -0.00003 0.00003 -0.00000 2.04616 R47 2.61980 -0.00000 -0.00006 0.00008 0.00001 2.61981 R48 2.62947 -0.00003 0.00004 -0.00005 -0.00001 2.62946 R49 2.04875 0.00001 -0.00002 0.00003 0.00001 2.04876 R50 2.61858 -0.00001 -0.00000 -0.00001 -0.00001 2.61857 R51 2.04929 -0.00000 0.00001 -0.00001 -0.00000 2.04929 A1 1.56449 0.00005 -0.00023 0.00022 -0.00000 1.56449 A2 1.85203 0.00062 0.00099 -0.00064 0.00035 1.85238 A3 1.91337 -0.00003 0.00003 -0.00001 0.00002 1.91339 A4 2.11150 -0.00000 0.00010 -0.00001 0.00008 2.11158 A5 2.25783 0.00004 -0.00011 0.00004 -0.00008 2.25775 A6 1.78786 0.00001 -0.00009 0.00006 -0.00003 1.78784 A7 1.78502 -0.00004 -0.00006 0.00003 -0.00003 1.78499 A8 1.96104 0.00002 -0.00012 0.00004 -0.00007 1.96097 A9 2.01004 0.00005 0.00009 -0.00006 0.00004 2.01007 A10 2.12161 -0.00003 -0.00002 -0.00002 -0.00004 2.12157 A11 2.15151 -0.00002 -0.00006 0.00008 0.00001 2.15152 A12 1.92848 0.00002 0.00003 -0.00001 0.00000 1.92849 A13 2.14602 0.00001 0.00012 -0.00013 -0.00003 2.14599 A14 2.20862 -0.00003 -0.00010 0.00015 0.00003 2.20865 A15 1.96828 0.00018 0.00016 -0.00011 0.00004 1.96832 A16 1.89853 -0.00010 -0.00027 0.00026 -0.00001 1.89852 A17 1.85818 -0.00005 -0.00003 0.00013 0.00011 1.85829 A18 1.92927 -0.00001 -0.00003 -0.00001 -0.00003 1.92924 A19 1.91215 -0.00004 0.00001 -0.00002 -0.00001 1.91214 A20 1.89488 0.00002 0.00016 -0.00026 -0.00010 1.89479 A21 1.91726 -0.00014 -0.00024 0.00025 -0.00000 1.91726 A22 1.92460 0.00036 -0.00005 0.00026 0.00019 1.92479 A23 1.87276 -0.00009 0.00041 -0.00028 0.00014 1.87289 A24 1.90657 0.00007 -0.00031 0.00032 0.00000 1.90658 A25 1.91530 0.00007 0.00018 -0.00035 -0.00017 1.91513 A26 1.92719 -0.00026 0.00004 -0.00021 -0.00016 1.92703 A27 1.94681 -0.00010 0.00041 -0.00037 0.00001 1.94683 A28 1.92625 0.00076 -0.00054 0.00062 0.00007 1.92633 A29 1.88496 -0.00025 -0.00005 0.00007 0.00002 1.88498 A30 1.91108 -0.00039 -0.00028 0.00040 0.00007 1.91116 A31 1.90253 0.00013 0.00030 -0.00034 -0.00004 1.90249 A32 1.89106 -0.00016 0.00024 -0.00039 -0.00015 1.89091 A33 1.92426 0.00007 0.00008 -0.00005 0.00002 1.92427 A34 1.92616 -0.00004 0.00002 -0.00003 -0.00001 1.92615 A35 1.93093 0.00000 0.00003 -0.00002 -0.00001 1.93093 A36 1.89644 -0.00002 -0.00008 0.00009 0.00001 1.89645 A37 1.89615 -0.00003 -0.00003 0.00005 -0.00000 1.89615 A38 1.88901 0.00000 0.00002 -0.00003 -0.00001 1.88900 A39 1.98162 -0.00007 0.00031 -0.00021 0.00005 1.98167 A40 2.14411 -0.00031 0.00018 0.00004 0.00016 2.14426 A41 2.15716 0.00038 -0.00031 0.00017 -0.00020 2.15697 A42 1.92828 -0.00003 0.00016 -0.00015 -0.00001 1.92828 A43 2.10564 -0.00001 -0.00010 0.00004 -0.00005 2.10559 A44 2.24901 0.00003 -0.00005 0.00012 0.00007 2.24907 A45 1.98923 0.00002 -0.00006 0.00010 0.00003 1.98926 A46 2.08918 -0.00002 -0.00002 -0.00001 -0.00003 2.08915 A47 2.20470 0.00000 0.00009 -0.00009 -0.00000 2.20470 A48 2.11467 0.00004 0.00009 -0.00013 -0.00004 2.11463 A49 2.09401 -0.00004 0.00001 -0.00001 0.00000 2.09401 A50 2.07451 -0.00000 -0.00010 0.00014 0.00004 2.07455 A51 2.10884 -0.00001 0.00006 -0.00008 -0.00002 2.10882 A52 2.09849 0.00003 -0.00009 0.00014 0.00004 2.09853 A53 2.07570 -0.00002 0.00004 -0.00005 -0.00002 2.07567 A54 2.09038 -0.00002 0.00008 -0.00012 -0.00004 2.09035 A55 2.09914 -0.00001 0.00008 -0.00010 -0.00002 2.09912 A56 2.09362 0.00002 -0.00016 0.00022 0.00006 2.09367 A57 2.09410 -0.00002 0.00009 -0.00014 -0.00005 2.09405 A58 2.09552 -0.00001 0.00010 -0.00012 -0.00002 2.09551 A59 2.09355 0.00003 -0.00019 0.00026 0.00007 2.09362 A60 2.09016 -0.00002 0.00013 -0.00017 -0.00004 2.09011 A61 2.09356 0.00003 -0.00016 0.00022 0.00006 2.09362 A62 2.09947 -0.00001 0.00003 -0.00005 -0.00002 2.09945 A63 2.10889 0.00001 0.00001 -0.00002 -0.00001 2.10888 A64 2.08335 0.00000 -0.00012 0.00018 0.00006 2.08341 A65 2.09092 -0.00002 0.00011 -0.00016 -0.00005 2.09087 A66 2.10016 -0.00008 0.00004 0.00000 0.00002 2.10019 A67 2.14097 0.00016 -0.00001 0.00005 0.00002 2.14098 A68 2.04197 -0.00007 0.00002 -0.00005 -0.00004 2.04193 A69 2.09482 0.00004 -0.00002 0.00004 0.00002 2.09484 A70 2.08680 -0.00001 0.00006 -0.00009 -0.00004 2.08676 A71 2.10156 -0.00003 -0.00002 0.00005 0.00002 2.10159 A72 2.06965 -0.00000 -0.00003 0.00004 0.00002 2.06967 A73 2.07626 0.00001 -0.00004 0.00006 0.00001 2.07628 A74 2.13727 -0.00001 0.00007 -0.00010 -0.00003 2.13724 A75 2.06200 -0.00000 -0.00006 0.00010 0.00003 2.06203 A76 2.10162 -0.00000 0.00005 -0.00007 -0.00002 2.10160 A77 2.11957 0.00000 0.00002 -0.00003 -0.00001 2.11956 A78 2.08269 0.00001 0.00004 -0.00007 -0.00003 2.08266 A79 2.11906 -0.00001 0.00000 -0.00001 -0.00001 2.11905 A80 2.08143 -0.00000 -0.00004 0.00009 0.00004 2.08148 A81 2.08273 0.00009 0.00004 -0.00007 -0.00003 2.08270 A82 2.05283 -0.00013 0.00001 -0.00002 -0.00001 2.05282 A83 2.14762 0.00003 -0.00004 0.00008 0.00005 2.14767 A84 3.14042 0.00009 0.00031 0.00082 0.00113 3.14155 A85 3.14286 -0.00006 -0.00072 -0.00148 -0.00219 3.14066 D1 0.00208 -0.00001 -0.00061 -0.00029 -0.00090 0.00119 D2 3.11847 -0.00011 0.00007 -0.00057 -0.00053 3.11795 D3 0.00647 -0.00001 0.00020 0.00055 0.00074 0.00721 D4 -3.11286 0.00002 0.00019 0.00029 0.00048 -3.11238 D5 1.27683 0.00000 0.00040 -0.00057 -0.00017 1.27666 D6 -0.82543 -0.00022 0.00099 -0.00129 -0.00030 -0.82572 D7 -2.92515 -0.00005 0.00073 -0.00102 -0.00030 -2.92544 D8 0.00210 -0.00001 0.00011 -0.00002 0.00008 0.00218 D9 3.11354 0.00002 0.00010 0.00051 0.00064 3.11419 D10 -0.00335 0.00003 0.00031 0.00021 0.00052 -0.00283 D11 -3.13346 0.00002 -0.00008 -0.00002 -0.00011 -3.13357 D12 -3.11150 0.00001 0.00024 -0.00038 -0.00011 -3.11161 D13 0.04157 -0.00000 -0.00015 -0.00061 -0.00074 0.04083 D14 -1.56616 0.00002 0.00020 0.00037 0.00057 -1.56559 D15 2.57026 -0.00001 0.00034 0.00026 0.00059 2.57086 D16 0.53134 0.00005 0.00029 0.00037 0.00066 0.53199 D17 1.53869 0.00005 0.00025 0.00101 0.00127 1.53996 D18 -0.60807 0.00002 0.00038 0.00091 0.00129 -0.60678 D19 -2.64700 0.00007 0.00033 0.00101 0.00135 -2.64565 D20 -0.00025 -0.00002 -0.00049 -0.00017 -0.00066 -0.00091 D21 3.13309 0.00002 0.00017 0.00005 0.00023 3.13332 D22 -0.00167 0.00004 0.00067 0.00030 0.00096 -0.00071 D23 -3.13485 0.00000 -0.00000 0.00006 0.00006 -3.13480 D24 0.00294 -0.00004 -0.00056 -0.00029 -0.00085 0.00209 D25 3.13254 -0.00003 -0.00014 -0.00005 -0.00019 3.13235 D26 -0.01009 0.00003 0.00084 -0.00006 0.00079 -0.00930 D27 -3.12626 0.00014 0.00022 0.00022 0.00041 -3.12585 D28 0.01540 -0.00004 -0.00070 0.00051 -0.00021 0.01520 D29 -3.13831 -0.00007 -0.00062 0.00028 -0.00034 -3.13865 D30 0.92452 -0.00017 0.00059 -0.00041 0.00018 0.92471 D31 3.03766 0.00023 0.00014 0.00027 0.00042 3.03808 D32 -1.13042 -0.00001 0.00012 -0.00000 0.00012 -1.13031 D33 3.05405 -0.00018 0.00033 -0.00015 0.00017 3.05422 D34 -1.11600 0.00022 -0.00012 0.00052 0.00041 -1.11559 D35 0.99910 -0.00002 -0.00014 0.00025 0.00011 0.99921 D36 -1.14167 -0.00019 0.00052 -0.00049 0.00003 -1.14164 D37 0.97146 0.00021 0.00007 0.00019 0.00026 0.97173 D38 3.08657 -0.00003 0.00005 -0.00008 -0.00004 3.08653 D39 -1.05723 0.00001 -0.00012 -0.00015 -0.00027 -1.05750 D40 1.07136 -0.00003 -0.00066 0.00053 -0.00011 1.07124 D41 3.13565 0.00006 -0.00069 0.00045 -0.00024 3.13542 D42 3.11729 -0.00008 0.00045 -0.00082 -0.00039 3.11690 D43 -1.03731 -0.00012 -0.00010 -0.00014 -0.00023 -1.03754 D44 1.02699 -0.00003 -0.00012 -0.00022 -0.00035 1.02663 D45 1.00942 -0.00004 0.00039 -0.00046 -0.00008 1.00935 D46 3.13801 -0.00008 -0.00015 0.00022 0.00008 3.13809 D47 -1.08088 0.00001 -0.00018 0.00014 -0.00005 -1.08092 D48 -0.01227 0.00014 -0.00058 0.00019 -0.00038 -0.01265 D49 -3.13920 0.00012 -0.00029 -0.00029 -0.00059 -3.13979 D50 2.07020 -0.00005 -0.00053 0.00013 -0.00040 2.06980 D51 -1.05674 -0.00007 -0.00024 -0.00036 -0.00060 -1.05734 D52 -2.11034 -0.00009 -0.00077 0.00017 -0.00060 -2.11095 D53 1.04591 -0.00011 -0.00049 -0.00031 -0.00081 1.04510 D54 1.00608 0.00031 -0.00069 0.00069 0.00001 1.00609 D55 3.10123 0.00031 -0.00071 0.00075 0.00003 3.10126 D56 -1.09177 0.00029 -0.00068 0.00068 0.00000 -1.09177 D57 -1.13124 -0.00031 -0.00004 -0.00011 -0.00014 -1.13138 D58 0.96391 -0.00031 -0.00006 -0.00006 -0.00012 0.96378 D59 3.05409 -0.00033 -0.00003 -0.00012 -0.00015 3.05394 D60 3.08597 0.00003 -0.00031 0.00033 0.00002 3.08599 D61 -1.10207 0.00003 -0.00034 0.00038 0.00004 -1.10203 D62 0.98812 0.00001 -0.00030 0.00032 0.00001 0.98813 D63 2.38295 -0.00008 -0.00058 0.00017 -0.00041 2.38254 D64 -0.78638 -0.00020 0.00015 -0.00014 0.00000 -0.78638 D65 -1.75070 0.00004 -0.00068 0.00038 -0.00029 -1.75099 D66 1.36315 -0.00008 0.00005 0.00007 0.00012 1.36327 D67 0.32239 -0.00012 -0.00036 -0.00003 -0.00039 0.32201 D68 -2.84694 -0.00023 0.00036 -0.00034 0.00002 -2.84692 D69 -0.01353 0.00003 0.00024 -0.00071 -0.00047 -0.01400 D70 3.14112 0.00006 0.00014 -0.00047 -0.00032 3.14080 D71 3.10346 -0.00001 0.00023 -0.00042 -0.00019 3.10328 D72 -0.02506 0.00002 0.00013 -0.00017 -0.00004 -0.02511 D73 2.85950 0.00002 0.00014 -0.00000 0.00014 2.85964 D74 -0.28205 0.00000 0.00006 0.00008 0.00013 -0.28192 D75 -0.29584 -0.00001 0.00024 -0.00026 -0.00002 -0.29585 D76 2.84580 -0.00003 0.00016 -0.00018 -0.00003 2.84578 D77 3.13159 -0.00002 -0.00008 0.00011 0.00002 3.13161 D78 -0.02944 -0.00001 -0.00013 0.00021 0.00007 -0.02937 D79 -0.01005 0.00000 0.00000 0.00003 0.00003 -0.01002 D80 3.11211 0.00001 -0.00005 0.00013 0.00008 3.11219 D81 -3.13478 0.00002 0.00012 -0.00014 -0.00003 -3.13481 D82 -0.00192 0.00001 0.00018 -0.00025 -0.00007 -0.00200 D83 0.00686 -0.00000 0.00003 -0.00007 -0.00004 0.00682 D84 3.13971 -0.00001 0.00009 -0.00017 -0.00008 3.13963 D85 0.00644 -0.00000 -0.00004 0.00002 -0.00003 0.00642 D86 3.13813 0.00001 -0.00003 0.00008 0.00004 3.13817 D87 -3.11596 -0.00001 0.00000 -0.00008 -0.00008 -3.11604 D88 0.01572 -0.00000 0.00001 -0.00001 -0.00001 0.01572 D89 3.13816 0.00001 0.00003 0.00007 0.00010 3.13825 D90 0.00046 0.00000 0.00006 -0.00003 0.00003 0.00049 D91 0.00644 0.00000 0.00003 -0.00000 0.00002 0.00647 D92 -3.13126 -0.00001 0.00006 -0.00010 -0.00004 -3.13130 D93 -3.14129 -0.00001 0.00000 -0.00010 -0.00010 -3.14139 D94 0.00392 -0.00000 -0.00004 0.00000 -0.00004 0.00388 D95 -0.00360 -0.00000 -0.00003 -0.00000 -0.00003 -0.00363 D96 -3.14156 0.00001 -0.00007 0.00010 0.00003 -3.14154 D97 -0.00013 0.00000 -0.00002 0.00005 0.00004 -0.00009 D98 -3.13294 0.00001 -0.00007 0.00016 0.00008 -3.13286 D99 3.13783 -0.00001 0.00002 -0.00005 -0.00002 3.13781 D100 0.00501 0.00000 -0.00003 0.00006 0.00002 0.00504 D101 -3.12769 -0.00001 0.00008 -0.00014 -0.00007 -3.12776 D102 0.01424 -0.00001 -0.00003 -0.00001 -0.00003 0.01421 D103 0.00006 0.00001 -0.00019 0.00032 0.00012 0.00018 D104 -3.14120 0.00002 -0.00029 0.00045 0.00017 -3.14104 D105 -0.01205 0.00002 -0.00036 0.00044 0.00008 -0.01198 D106 3.12831 0.00000 0.00004 0.00002 0.00005 3.12836 D107 -3.13945 0.00000 -0.00010 -0.00003 -0.00013 -3.13957 D108 0.00091 -0.00002 0.00029 -0.00045 -0.00015 0.00076 D109 3.14069 0.00000 0.00007 -0.00008 -0.00002 3.14067 D110 -0.00081 0.00000 -0.00003 0.00001 -0.00003 -0.00083 D111 -0.00124 -0.00000 0.00014 -0.00021 -0.00006 -0.00130 D112 3.14045 -0.00000 0.00004 -0.00012 -0.00007 3.14038 D113 -3.14091 -0.00001 0.00007 -0.00013 -0.00006 -3.14097 D114 0.00074 -0.00000 -0.00005 0.00005 0.00000 0.00075 D115 0.00059 -0.00001 0.00017 -0.00023 -0.00006 0.00053 D116 -3.14095 -0.00000 0.00005 -0.00005 0.00001 -3.14094 D117 0.00036 -0.00000 -0.00007 0.00010 0.00003 0.00039 D118 -3.14057 0.00000 -0.00004 0.00011 0.00006 -3.14051 D119 -3.14129 -0.00000 0.00003 -0.00008 -0.00004 -3.14132 D120 0.00097 -0.00000 0.00006 -0.00008 -0.00001 0.00096 D121 3.13924 -0.00001 0.00022 -0.00017 0.00005 3.13929 D122 -0.00114 0.00001 -0.00017 0.00024 0.00007 -0.00106 D123 -0.00300 -0.00001 0.00019 -0.00017 0.00002 -0.00298 D124 3.13981 0.00001 -0.00019 0.00024 0.00004 3.13985 Item Value Threshold Converged? Maximum Force 0.000756 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.003525 0.000006 NO RMS Displacement 0.000920 0.000004 NO Predicted change in Energy=-1.534611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980543 7.944837 6.684117 2 9 0 -1.993272 10.826491 2.799646 3 9 0 2.384360 9.355814 -0.043281 4 8 0 1.070805 8.409916 4.471969 5 7 0 1.119035 11.186737 5.104229 6 7 0 2.122882 10.904912 5.962587 7 7 0 2.711353 12.601432 4.586273 8 7 0 -0.495746 7.381375 6.484107 9 7 0 3.789831 4.267426 11.979626 10 6 0 3.050798 11.778562 5.612077 11 6 0 1.487423 12.195343 4.293373 12 6 0 -0.109441 10.423870 5.119088 13 6 0 -0.061073 9.187188 4.179237 14 6 0 -1.364509 8.341756 4.371670 15 6 0 -1.387893 7.122420 3.440435 16 6 0 -1.486521 7.885251 5.800046 17 6 0 -2.193482 7.249882 8.039775 18 6 0 -0.869433 7.023006 7.761904 19 6 0 2.999193 4.735414 11.266270 20 6 0 0.124050 6.440859 8.674677 21 6 0 -0.110596 6.374489 10.056510 22 6 0 0.825758 5.813565 10.909370 23 6 0 2.028268 5.311335 10.390050 24 6 0 2.278216 5.379159 9.012277 25 6 0 1.332037 5.939348 8.168205 26 6 0 0.066035 9.646157 2.730792 27 6 0 1.180863 9.285235 1.972184 28 6 0 1.297880 9.719820 0.660609 29 6 0 0.338185 10.513423 0.051403 30 6 0 -0.778711 10.880655 0.795592 31 6 0 -0.893595 10.446437 2.106462 32 1 0 4.004464 11.826468 6.120841 33 1 0 0.841327 12.599434 3.526597 34 1 0 0.881360 7.962878 5.321626 35 1 0 -2.220008 8.982471 4.140942 36 1 0 -2.743671 7.031368 8.943785 37 1 0 -1.025466 6.780428 10.475500 38 1 0 0.636439 5.769795 11.976463 39 1 0 3.208063 4.990753 8.610701 40 1 0 1.521121 5.984789 7.101560 41 1 0 1.950248 8.665156 2.414857 42 1 0 0.463090 10.833979 -0.976721 43 1 0 -1.562044 11.499172 0.371530 44 1 0 -0.934912 11.082010 4.843523 45 1 0 -0.256676 10.094478 6.148954 46 1 0 -0.509946 6.496190 3.615222 47 1 0 -2.285149 6.524463 3.619316 48 1 0 -1.389756 7.437066 2.393981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936369 0.000000 3 F 8.719571 5.422987 0.000000 4 O 4.639322 4.245593 4.796628 0.000000 5 N 5.460082 3.889388 5.608047 2.848300 0.000000 6 N 5.943702 5.191634 6.207941 3.090924 1.350522 7 N 7.647386 5.336286 5.663367 4.502585 2.192058 8 N 2.555721 5.261811 7.402716 2.749668 4.358022 9 N 9.348996 12.678234 13.130778 8.995456 10.113411 10 C 7.226603 5.853107 6.188452 4.070381 2.083237 11 C 6.614013 4.027433 5.260608 3.812470 1.345542 12 C 4.103430 3.015084 5.831796 2.422344 1.446147 13 C 4.042420 2.885130 4.882442 1.403920 2.499292 14 C 2.848951 3.006743 5.879977 2.438332 3.846889 15 C 3.705992 3.807523 5.599484 2.960896 5.056834 16 C 1.737019 4.232030 7.161756 2.928989 4.262967 17 C 1.714712 6.347532 9.525092 4.972975 5.923599 18 C 2.543263 6.352442 8.772120 4.063461 5.324838 19 C 8.188637 11.563289 12.232419 7.961355 9.117308 20 C 3.982810 7.631042 9.466190 4.736695 6.021748 21 C 4.698470 8.719338 10.822148 6.060179 7.013901 22 C 6.073139 9.942031 11.616253 6.945589 7.915595 23 C 6.764426 10.208033 11.195490 6.748453 7.955309 24 C 6.297426 9.301387 9.890812 5.590860 7.095385 25 C 4.982253 7.985190 8.955899 4.453550 6.080165 26 C 5.273036 2.374590 3.626901 2.359990 3.019172 27 C 6.427774 3.624265 2.348507 2.650891 3.664593 28 C 7.598559 4.078220 1.344769 4.036567 4.682904 29 C 7.848852 3.617533 2.352840 4.950038 5.156949 30 C 6.938430 2.343998 3.610245 4.800105 4.717995 31 C 5.618565 1.354339 4.068888 3.688077 3.685829 32 H 8.010908 6.928429 6.835588 4.795619 3.125452 33 H 6.800139 3.421511 5.064193 4.300982 2.135828 34 H 4.095241 4.777465 5.742953 0.978595 3.239910 35 H 2.850059 2.291483 6.232761 3.356612 4.115328 36 H 2.448803 7.260613 10.605051 6.037198 6.850532 37 H 4.421850 8.730750 11.353602 6.564447 7.270831 38 H 6.769217 10.802755 12.664478 7.967204 8.763775 39 H 7.123004 9.740538 9.727469 5.778205 7.419542 40 H 4.927578 7.368819 7.947185 3.605381 5.586704 41 H 6.561870 4.513400 2.589963 2.251728 3.779154 42 H 8.882240 4.504966 2.597607 5.994466 6.126390 43 H 7.382018 2.556210 4.510007 5.769662 5.448325 44 H 4.173037 2.315783 6.154525 3.361701 2.073074 45 H 3.510955 3.843107 6.772332 2.722541 2.043787 46 H 4.197683 4.649400 5.471664 2.625859 5.183816 47 H 3.448774 4.389133 6.575369 3.942636 5.960724 48 H 4.603662 3.466554 4.885263 3.364348 5.263033 6 7 8 9 10 6 N 0.000000 7 N 2.262459 0.000000 8 N 4.420917 6.413755 0.000000 9 N 9.112612 11.192874 7.633058 0.000000 10 C 1.321799 1.358165 5.716088 9.874665 0.000000 11 C 2.203473 1.322386 5.648589 11.279691 2.087302 12 C 2.434370 3.603131 3.356975 10.008651 3.473520 13 C 3.301601 4.416909 2.960123 9.993978 4.295579 14 C 4.611147 5.899453 2.477796 10.052283 5.731072 15 C 5.744044 6.938035 3.182283 10.386414 6.789527 16 C 4.708774 6.429444 1.305169 8.894704 5.981678 17 C 6.025359 8.038854 2.306448 7.759993 7.342012 18 C 5.221176 7.350204 1.378709 6.862298 6.527273 19 C 8.182890 10.323733 6.487280 1.163184 9.032082 20 C 5.592721 7.833380 2.463192 5.393000 6.814429 21 C 6.501797 8.755667 3.731518 4.832331 7.677982 22 C 7.216301 9.466370 4.877228 3.510230 8.282108 23 C 7.134387 9.343229 5.090393 2.592219 8.105530 24 C 6.313373 8.481647 4.253866 3.510854 7.287702 25 C 5.490630 7.688700 2.873398 4.833529 6.601845 26 C 4.032317 4.378832 4.419526 11.328651 4.664523 27 C 4.408409 4.491439 5.176210 11.494956 4.791886 28 C 5.495092 5.070742 6.526756 12.808534 5.641647 29 C 6.187123 5.527816 7.203113 13.899958 6.315057 30 C 5.926016 5.432391 6.684626 13.772762 6.218513 31 C 4.917218 4.877409 5.358793 12.553646 5.442623 32 H 2.101110 2.151186 6.335826 9.566114 1.081949 33 H 3.232311 2.149399 6.145142 12.229870 3.147193 34 H 3.256958 5.040417 1.893654 8.151351 4.398895 35 H 5.086734 6.132987 3.320694 10.945080 6.145223 36 H 6.897479 8.931451 3.350476 7.716368 8.198293 37 H 6.876761 9.084652 4.070990 5.636014 8.077757 38 H 8.046468 10.275769 5.834810 3.492993 9.079637 39 H 6.570191 8.623525 4.894454 3.494468 7.422320 40 H 5.085960 7.177972 2.529714 5.647292 6.174648 41 H 4.199130 4.559451 4.918310 10.686856 4.596382 42 H 7.135400 6.255036 8.276701 14.901468 7.141480 43 H 6.722480 6.102537 7.446935 14.686341 6.987110 44 H 3.260946 3.958544 4.071741 10.940096 4.118464 45 H 2.520681 4.187600 2.744159 9.182891 3.750169 46 H 5.646125 6.970917 3.002374 9.665336 6.676061 47 H 6.641535 7.926512 3.484722 10.578014 7.749129 48 H 6.090939 6.949527 4.187062 11.347217 6.994517 11 12 13 14 15 11 C 0.000000 12 C 2.523866 0.000000 13 C 3.385242 1.554040 0.000000 14 C 4.794766 2.543428 1.565481 0.000000 15 C 5.893174 3.918148 2.563113 1.534446 0.000000 16 C 5.448972 2.967261 2.520707 1.504507 2.481814 17 C 7.214026 4.790390 4.817061 3.915914 4.671097 18 C 6.658720 4.373550 4.262938 3.671225 4.353594 19 C 10.322659 8.933643 8.911205 8.920938 9.283751 20 C 7.359938 5.344259 5.271202 4.934074 5.490700 21 C 8.345643 6.385579 6.515832 6.144904 6.779627 22 C 9.216089 7.460353 7.580402 7.343742 7.899262 23 C 9.211489 7.647931 7.613263 7.544222 7.952819 24 C 8.327891 6.804919 6.582676 6.601641 6.893818 25 C 7.360431 5.611230 5.329267 5.239905 5.581173 26 C 3.310643 2.517854 1.524730 2.537794 2.997790 27 C 3.735054 3.586695 2.534384 3.623066 3.664974 28 C 4.400127 4.728030 3.809355 4.770675 4.656962 29 C 4.705732 5.088204 4.354000 5.126403 5.095467 30 C 4.370153 4.398772 3.851219 4.424646 4.635799 31 C 3.675663 3.113089 2.564215 3.127716 3.615647 32 H 3.132284 4.460382 5.221514 6.635412 7.641345 33 H 1.081053 2.858858 3.589385 4.869053 5.913926 34 H 4.397543 2.660675 1.921502 2.467771 3.065087 35 H 4.908241 2.736584 2.168957 1.093448 2.154742 36 H 8.136039 5.751221 5.877484 4.952115 5.668623 37 H 8.593870 6.542546 6.809220 6.309472 7.052691 38 H 10.051950 8.321078 8.541770 8.273552 8.876446 39 H 8.573567 7.260575 6.923525 7.078632 7.238679 40 H 6.816013 5.127803 4.615048 4.618924 4.812526 41 H 4.025575 3.827305 2.725980 3.862812 3.817726 42 H 5.538634 6.136357 5.437883 6.177101 6.059131 43 H 5.016449 5.079925 4.700725 5.099942 5.348314 44 H 2.722110 1.091094 2.189799 2.813572 4.225187 45 H 3.301318 1.091238 2.177434 2.730946 4.177183 46 H 6.076982 4.224770 2.785870 2.169932 1.092477 47 H 6.844380 4.710456 3.514275 2.171674 1.092986 48 H 5.875973 4.241040 2.831160 2.174938 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433080 0.000000 18 C 2.230057 1.371784 0.000000 19 C 7.740977 6.610348 5.699116 0.000000 20 C 3.597737 2.535463 1.469373 4.229817 0.000000 21 C 4.721553 3.028522 2.502323 3.717644 1.403184 22 C 5.978605 4.406063 3.773984 2.452266 2.424819 23 C 6.328264 5.206239 4.270086 1.429036 2.800781 24 C 5.547267 4.943829 3.764752 2.452490 2.425203 25 C 4.164011 3.763413 2.487140 3.718451 1.402591 26 C 3.864135 6.247628 5.750488 10.274882 6.753300 27 C 4.871080 7.234952 6.545400 10.506533 7.357360 28 C 6.126364 8.528909 7.899268 11.841403 8.738120 29 C 6.579037 8.993004 8.549455 12.893393 9.538998 30 C 5.875202 8.225708 7.963617 12.715017 9.088825 31 C 4.533629 6.863809 6.610937 11.474828 7.760264 32 H 6.766610 7.939898 7.037131 8.818677 7.112276 33 H 5.728085 7.628666 7.208403 11.242853 8.058862 34 H 2.416976 4.165495 3.146998 7.088056 3.759390 35 H 2.120028 4.266552 4.333004 9.800401 5.701679 36 H 3.491796 1.080598 2.215780 6.606499 2.940228 37 H 4.826290 2.741789 2.728881 4.583152 2.163251 38 H 6.865147 5.069183 4.647654 2.675243 3.408029 39 H 6.190075 5.882713 4.634273 2.675980 3.408525 40 H 3.788351 4.034722 2.688623 4.592434 2.152790 41 H 4.886628 7.128338 6.264038 9.741184 6.889691 42 H 7.643333 10.059837 9.626147 13.910972 10.609615 43 H 6.521879 8.789605 8.667953 13.610609 9.867710 44 H 3.382081 5.146380 4.999675 9.849271 6.110599 45 H 2.552437 3.926594 3.522927 8.093650 4.457932 46 H 2.767064 4.793643 4.195442 8.599589 5.099323 47 H 2.691679 4.480524 4.406114 9.465774 5.600706 48 H 3.436788 5.705787 5.408954 10.260571 6.536909 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411698 1.402839 0.000000 24 C 2.790614 2.428437 1.401903 0.000000 25 C 2.415830 2.790363 2.411583 1.386190 0.000000 26 C 8.025033 9.063944 9.016943 7.909365 6.701392 27 C 8.688880 9.594368 9.347216 8.125547 7.043330 28 C 10.072636 10.978106 10.706550 9.463231 8.405779 29 C 10.836712 11.841530 11.696397 10.508170 9.369758 30 C 10.320683 11.425332 11.443342 10.350128 9.122894 31 C 8.966444 10.095091 10.174693 9.133891 7.874771 32 H 7.883355 8.318003 8.036071 7.273797 6.781722 33 H 9.071707 10.027642 10.081279 9.180942 8.132778 34 H 5.091766 5.987113 5.833952 4.716748 3.521476 35 H 6.800377 8.070333 8.400978 7.546375 6.172233 36 H 2.933041 4.252927 5.274618 5.287138 4.290155 37 H 1.085046 2.133096 3.389812 3.875421 3.404239 38 H 2.147076 1.084641 2.159649 3.410928 3.874975 39 H 3.875382 3.411198 2.158881 1.084776 2.148281 40 H 3.397955 3.874566 3.394835 2.142619 1.084227 41 H 8.239483 9.030658 8.652045 7.377755 6.396344 42 H 11.914208 12.907952 12.733925 11.525182 10.408753 43 H 11.052960 12.209578 12.310581 11.263421 10.003774 44 H 7.072162 8.225021 8.534933 7.760490 6.529896 45 H 5.397096 6.493030 6.788690 6.071122 4.885334 46 H 6.454803 7.446789 7.331077 6.176552 4.942937 47 H 6.796223 7.957890 8.119119 7.156818 5.841129 48 H 7.840898 8.947408 8.952024 7.841609 6.556903 26 27 28 29 30 26 C 0.000000 27 C 1.395920 0.000000 28 C 2.410087 1.386645 0.000000 29 C 2.829371 2.430627 1.386344 0.000000 30 C 2.445931 2.787412 2.382853 1.391450 0.000000 31 C 1.396828 2.381134 2.724156 2.396880 1.385685 32 H 5.635371 5.625117 6.448076 7.211363 7.220221 33 H 3.155349 3.676330 4.088337 4.084307 3.610693 34 H 3.195403 3.613460 4.998541 5.880099 5.635090 35 H 2.766766 4.044886 5.003192 5.060879 4.107531 36 H 7.302935 8.311746 9.600672 10.034790 9.223401 37 H 8.329723 9.135006 10.505714 11.156011 10.515387 38 H 10.041612 10.617924 12.003697 12.837367 12.374789 39 H 8.131326 8.162232 9.445467 10.582895 10.566989 40 H 5.884429 6.108946 7.448902 8.462421 8.308066 41 H 2.147658 1.082780 2.148322 3.405988 3.870100 42 H 3.913339 3.407322 2.149203 1.084157 2.164565 43 H 3.413272 3.871324 3.380654 2.164498 1.084437 44 H 2.743575 3.993682 4.933324 4.990840 4.055945 45 H 3.462509 4.490747 5.716550 6.140806 5.435906 46 H 3.322087 3.652011 4.731782 5.436754 5.219778 47 H 4.007807 4.727382 5.639357 5.960175 5.405477 48 H 2.666993 3.194014 3.929240 4.235260 3.845326 31 32 33 34 35 31 C 0.000000 32 H 6.481567 0.000000 33 H 3.108397 4.163294 0.000000 34 H 4.433488 5.031884 4.972061 0.000000 35 H 2.835785 7.124070 4.778244 3.471609 0.000000 36 H 7.863490 8.746389 8.555787 5.208512 5.210406 37 H 9.137714 8.350195 9.253810 5.621084 6.811941 38 H 11.028549 9.072772 10.866747 7.011166 8.937335 39 H 9.428320 7.318515 9.452068 5.006505 8.085575 40 H 7.119562 6.422929 7.549570 2.736840 5.634483 41 H 3.369795 5.286588 4.236061 3.175692 4.524499 42 H 3.390693 7.993857 4.851780 6.934504 6.067748 43 H 2.136601 8.009226 4.115971 6.555841 4.579866 44 H 2.810190 5.155889 2.681771 3.640936 2.559914 45 H 4.107467 4.599771 3.789086 2.554079 3.020487 46 H 4.245939 7.420908 6.251670 2.645509 3.063051 47 H 4.427982 8.598146 6.832914 3.872167 2.513591 48 H 3.063521 7.890117 5.736776 3.742399 2.475776 36 37 38 39 40 36 H 0.000000 37 H 2.315459 0.000000 38 H 4.713156 2.456867 0.000000 39 H 6.300650 4.960159 4.306798 0.000000 40 H 4.762097 4.301350 4.959190 2.472123 0.000000 41 H 8.205427 8.796649 10.076384 7.312443 5.416059 42 H 11.097730 12.239299 13.909025 11.558410 9.481176 43 H 9.738639 11.164438 13.127588 11.532449 9.230798 44 H 6.040816 7.087381 9.031478 8.274013 6.092002 45 H 4.835170 5.503904 7.311661 6.641734 4.577943 46 H 5.802545 6.885489 8.470667 6.406617 4.067101 47 H 5.368163 6.975642 8.885219 7.579022 5.187000 48 H 6.700569 8.116332 9.935252 8.109994 5.722204 41 42 43 44 45 41 H 0.000000 42 H 4.291647 0.000000 43 H 4.954092 2.522187 0.000000 44 H 4.479258 5.990924 4.534980 0.000000 45 H 4.566942 7.200012 6.087346 1.771828 0.000000 46 H 3.492541 6.391334 6.054608 4.766452 4.408131 47 H 4.896108 6.873740 5.984875 4.908468 4.822735 48 H 3.558689 5.131636 4.541002 4.415061 4.737672 46 47 48 46 H 0.000000 47 H 1.775433 0.000000 48 H 1.775034 1.770881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293155 0.0726496 0.0656513 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0961467530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000923 0.000073 0.000077 Rot= 1.000000 0.000002 -0.000012 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1156. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20988059 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000040050 -0.000013983 0.000004781 2 9 -0.000045050 0.000082201 -0.000046413 3 9 0.000047410 -0.000021546 -0.000026677 4 8 0.000051135 0.000021957 0.000090268 5 7 0.000051712 0.000012113 0.000025651 6 7 -0.000009995 0.000023156 0.000023518 7 7 0.000062238 0.000075230 0.000025528 8 7 -0.000173377 -0.000186268 0.000124998 9 7 0.000013031 -0.000066678 0.000032154 10 6 0.000001322 -0.000019991 -0.000043441 11 6 -0.000019050 0.000042384 -0.000037618 12 6 -0.000036627 0.000069027 0.000052011 13 6 0.000031609 0.000019558 -0.000108348 14 6 -0.000085013 -0.000079021 0.000102296 15 6 -0.000051778 -0.000025375 -0.000011304 16 6 -0.000051106 -0.000043011 0.000036424 17 6 -0.000031920 0.000041811 0.000022083 18 6 -0.000022123 -0.000013852 -0.000078222 19 6 -0.000001034 0.000101271 -0.000051918 20 6 -0.000014715 -0.000001420 -0.000012266 21 6 -0.000012070 0.000007682 0.000033173 22 6 -0.000018551 -0.000004760 0.000034591 23 6 -0.000006670 -0.000040461 0.000000054 24 6 0.000026077 -0.000020423 -0.000014595 25 6 0.000026000 -0.000010718 -0.000021075 26 6 -0.000036664 0.000088967 -0.000052264 27 6 -0.000004842 0.000001018 0.000005276 28 6 -0.000025828 0.000014421 0.000007639 29 6 -0.000021692 0.000008038 0.000015732 30 6 -0.000010857 0.000020010 0.000008899 31 6 0.000060316 -0.000131752 -0.000038479 32 1 -0.000002387 -0.000005751 -0.000003470 33 1 0.000010316 0.000027027 0.000025241 34 1 0.000331935 0.000054296 -0.000083300 35 1 0.000007358 -0.000074868 0.000034838 36 1 -0.000009099 0.000012012 -0.000001866 37 1 0.000010604 -0.000015396 0.000008528 38 1 -0.000009023 -0.000001152 -0.000002280 39 1 -0.000003055 -0.000003579 -0.000010420 40 1 -0.000005220 -0.000009398 0.000022842 41 1 -0.000006407 0.000001702 -0.000016088 42 1 0.000002422 0.000002049 -0.000005979 43 1 0.000004367 0.000001086 0.000003381 44 1 0.000037270 0.000029279 -0.000015494 45 1 0.000006256 0.000057186 -0.000049255 46 1 -0.000025437 -0.000027106 -0.000029258 47 1 0.000000997 0.000014512 0.000005713 48 1 -0.000002739 -0.000011486 0.000014411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331935 RMS 0.000052572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734467 RMS 0.000116045 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= -1.33D-06 DEPred=-1.53D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-03 DXNew= 1.2714D-01 1.4523D-02 Trust test= 8.67D-01 RLast= 4.84D-03 DXMaxT set to 7.56D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00311 0.00556 0.00686 0.00832 Eigenvalues --- 0.00915 0.01166 0.01229 0.01512 0.01573 Eigenvalues --- 0.01721 0.01791 0.01947 0.02058 0.02066 Eigenvalues --- 0.02111 0.02134 0.02139 0.02162 0.02173 Eigenvalues --- 0.02174 0.02191 0.02203 0.02208 0.02210 Eigenvalues --- 0.02227 0.02230 0.02238 0.02246 0.02255 Eigenvalues --- 0.02260 0.02320 0.02430 0.02477 0.02497 Eigenvalues --- 0.02904 0.04142 0.04407 0.05011 0.05115 Eigenvalues --- 0.05391 0.05558 0.05610 0.05902 0.06185 Eigenvalues --- 0.06919 0.07467 0.08437 0.09586 0.12719 Eigenvalues --- 0.15536 0.15715 0.15839 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16014 0.16029 0.16227 0.16822 Eigenvalues --- 0.18502 0.18855 0.20762 0.21806 0.22025 Eigenvalues --- 0.22275 0.22793 0.22925 0.23411 0.23596 Eigenvalues --- 0.23798 0.23951 0.24572 0.24934 0.24986 Eigenvalues --- 0.25000 0.25005 0.25143 0.25692 0.25779 Eigenvalues --- 0.25982 0.27176 0.29003 0.29228 0.29757 Eigenvalues --- 0.30175 0.31933 0.33305 0.34342 0.34427 Eigenvalues --- 0.34505 0.34559 0.34589 0.34768 0.35325 Eigenvalues --- 0.35402 0.35415 0.35448 0.35484 0.35491 Eigenvalues --- 0.35654 0.35770 0.35821 0.35901 0.36000 Eigenvalues --- 0.37740 0.38785 0.40980 0.41621 0.42344 Eigenvalues --- 0.42826 0.43035 0.45077 0.45394 0.46141 Eigenvalues --- 0.46590 0.46648 0.46868 0.46933 0.47449 Eigenvalues --- 0.47631 0.47992 0.48218 0.49744 0.52075 Eigenvalues --- 0.52284 0.53375 0.54131 0.56100 0.59237 Eigenvalues --- 0.63118 0.63733 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.73123339D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05752 -0.05508 0.00889 0.11009 -0.05401 RFO-DIIS coefs: 2.84162 -0.91981 -0.68036 -0.50447 -0.80440 Iteration 1 RMS(Cart)= 0.00064114 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28249 0.00007 -0.00014 0.00006 -0.00008 3.28241 R2 3.24034 -0.00005 0.00005 -0.00010 -0.00005 3.24029 R3 2.55933 0.00004 0.00005 -0.00003 0.00002 2.55935 R4 2.54124 0.00006 -0.00006 0.00001 -0.00005 2.54120 R5 2.65302 0.00027 -0.00004 0.00009 0.00005 2.65308 R6 1.84928 -0.00016 0.00005 0.00001 0.00006 1.84934 R7 2.55212 -0.00000 -0.00004 -0.00003 -0.00007 2.55205 R8 2.54271 0.00010 0.00003 0.00005 0.00008 2.54278 R9 2.73282 0.00016 -0.00013 0.00016 0.00003 2.73285 R10 2.49784 0.00002 0.00002 -0.00001 0.00000 2.49784 R11 2.56656 -0.00000 -0.00005 0.00008 0.00004 2.56660 R12 2.49895 0.00006 -0.00007 0.00002 -0.00005 2.49890 R13 2.46641 0.00001 -0.00001 0.00009 0.00009 2.46650 R14 2.60538 0.00000 -0.00006 0.00002 -0.00004 2.60534 R15 2.19810 0.00006 -0.00004 0.00007 0.00003 2.19813 R16 2.04459 -0.00000 -0.00001 -0.00000 -0.00001 2.04458 R17 2.04289 -0.00001 0.00003 -0.00004 -0.00002 2.04288 R18 2.93671 0.00024 -0.00010 0.00028 0.00017 2.93688 R19 2.06187 -0.00001 0.00005 -0.00011 -0.00005 2.06182 R20 2.06214 -0.00006 0.00007 -0.00010 -0.00003 2.06211 R21 2.95833 0.00067 -0.00018 0.00043 0.00024 2.95857 R22 2.88132 0.00016 0.00001 0.00018 0.00019 2.88151 R23 2.89968 0.00005 0.00002 0.00001 0.00003 2.89971 R24 2.84311 0.00023 -0.00012 0.00010 -0.00002 2.84309 R25 2.06632 -0.00006 0.00007 -0.00012 -0.00006 2.06626 R26 2.06448 -0.00001 -0.00000 0.00001 0.00001 2.06449 R27 2.06544 -0.00001 0.00004 -0.00007 -0.00004 2.06541 R28 2.06497 -0.00002 -0.00002 0.00002 -0.00000 2.06497 R29 2.59230 0.00001 0.00003 0.00001 0.00003 2.59233 R30 2.04203 0.00000 -0.00001 0.00002 0.00000 2.04204 R31 2.77671 0.00004 -0.00002 0.00004 0.00002 2.77674 R32 2.70049 -0.00002 0.00009 -0.00016 -0.00008 2.70041 R33 2.65163 0.00005 -0.00008 0.00016 0.00008 2.65171 R34 2.65051 0.00004 -0.00012 0.00019 0.00007 2.65058 R35 2.61764 0.00001 0.00002 -0.00004 -0.00002 2.61762 R36 2.05044 -0.00001 0.00002 -0.00004 -0.00002 2.05042 R37 2.65098 0.00004 -0.00009 0.00018 0.00009 2.65107 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64921 0.00001 -0.00006 0.00010 0.00004 2.64925 R40 2.61952 -0.00000 0.00003 -0.00005 -0.00002 2.61950 R41 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04994 R42 2.04889 -0.00002 0.00001 -0.00002 -0.00001 2.04888 R43 2.63791 0.00003 -0.00004 0.00006 0.00002 2.63793 R44 2.63962 0.00003 0.00002 -0.00000 0.00002 2.63964 R45 2.62038 0.00001 -0.00000 0.00004 0.00003 2.62041 R46 2.04616 -0.00001 -0.00001 0.00002 0.00001 2.04616 R47 2.61981 -0.00001 -0.00003 0.00006 0.00002 2.61984 R48 2.62946 -0.00002 0.00004 -0.00006 -0.00003 2.62943 R49 2.04876 0.00001 -0.00001 0.00003 0.00002 2.04878 R50 2.61857 -0.00000 -0.00002 0.00001 -0.00001 2.61855 R51 2.04929 -0.00000 0.00001 -0.00002 -0.00001 2.04928 A1 1.56449 0.00006 -0.00007 0.00004 -0.00002 1.56447 A2 1.85238 0.00051 0.00026 0.00009 0.00036 1.85274 A3 1.91339 -0.00004 0.00001 0.00003 0.00004 1.91343 A4 2.11158 -0.00000 0.00015 -0.00012 0.00003 2.11161 A5 2.25775 0.00004 -0.00013 0.00010 -0.00004 2.25771 A6 1.78784 0.00002 -0.00005 -0.00002 -0.00006 1.78777 A7 1.78499 -0.00003 -0.00001 -0.00005 -0.00006 1.78493 A8 1.96097 0.00004 -0.00000 -0.00012 -0.00011 1.96086 A9 2.01007 0.00003 0.00004 0.00004 0.00008 2.01015 A10 2.12157 -0.00002 -0.00002 -0.00006 -0.00007 2.12150 A11 2.15152 -0.00001 -0.00002 0.00002 -0.00001 2.15151 A12 1.92849 0.00001 0.00002 -0.00000 0.00000 1.92849 A13 2.14599 0.00001 0.00008 -0.00013 -0.00007 2.14592 A14 2.20865 -0.00003 -0.00005 0.00013 0.00007 2.20872 A15 1.96832 0.00018 0.00009 -0.00004 0.00005 1.96837 A16 1.89852 -0.00010 -0.00015 0.00016 0.00002 1.89854 A17 1.85829 -0.00005 0.00004 0.00009 0.00014 1.85842 A18 1.92924 -0.00001 -0.00010 0.00004 -0.00006 1.92918 A19 1.91214 -0.00004 0.00002 -0.00003 -0.00001 1.91214 A20 1.89479 0.00002 0.00010 -0.00024 -0.00014 1.89465 A21 1.91726 -0.00011 -0.00003 0.00008 0.00003 1.91729 A22 1.92479 0.00032 0.00001 0.00004 0.00003 1.92482 A23 1.87289 -0.00012 0.00015 -0.00003 0.00013 1.87302 A24 1.90658 0.00005 -0.00010 0.00012 0.00001 1.90659 A25 1.91513 0.00006 0.00004 -0.00022 -0.00018 1.91495 A26 1.92703 -0.00021 -0.00004 0.00001 -0.00003 1.92700 A27 1.94683 -0.00009 0.00013 -0.00012 -0.00001 1.94682 A28 1.92633 0.00073 -0.00020 0.00013 -0.00008 1.92624 A29 1.88498 -0.00025 -0.00007 0.00020 0.00013 1.88511 A30 1.91116 -0.00039 -0.00013 0.00027 0.00010 1.91126 A31 1.90249 0.00013 0.00017 -0.00017 -0.00001 1.90248 A32 1.89091 -0.00014 0.00017 -0.00032 -0.00014 1.89077 A33 1.92427 0.00007 -0.00007 0.00012 0.00005 1.92432 A34 1.92615 -0.00003 0.00008 -0.00011 -0.00002 1.92613 A35 1.93093 0.00000 0.00003 -0.00005 -0.00003 1.93089 A36 1.89645 -0.00002 -0.00002 0.00004 0.00002 1.89648 A37 1.89615 -0.00003 -0.00004 0.00007 0.00001 1.89616 A38 1.88900 0.00000 0.00005 -0.00007 -0.00002 1.88898 A39 1.98167 -0.00009 0.00011 0.00001 0.00008 1.98175 A40 2.14426 -0.00034 0.00030 -0.00014 0.00010 2.14436 A41 2.15697 0.00042 -0.00024 0.00012 -0.00018 2.15679 A42 1.92828 -0.00003 0.00006 -0.00005 -0.00000 1.92827 A43 2.10559 0.00000 -0.00004 -0.00003 -0.00007 2.10551 A44 2.24907 0.00003 -0.00001 0.00007 0.00007 2.24914 A45 1.98926 0.00002 -0.00006 0.00012 0.00006 1.98932 A46 2.08915 -0.00001 0.00001 -0.00004 -0.00003 2.08912 A47 2.20470 -0.00000 0.00006 -0.00008 -0.00002 2.20468 A48 2.11463 0.00005 0.00002 -0.00005 -0.00003 2.11460 A49 2.09401 -0.00004 0.00004 -0.00004 -0.00001 2.09400 A50 2.07455 -0.00001 -0.00005 0.00009 0.00004 2.07458 A51 2.10882 -0.00000 0.00004 -0.00006 -0.00002 2.10880 A52 2.09853 0.00002 -0.00007 0.00011 0.00004 2.09857 A53 2.07567 -0.00001 0.00003 -0.00005 -0.00001 2.07566 A54 2.09035 -0.00001 0.00006 -0.00011 -0.00005 2.09030 A55 2.09912 -0.00001 0.00007 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0.00005 3.13240 D26 -0.00930 -0.00000 0.00024 0.00001 0.00026 -0.00904 D27 -3.12585 0.00012 -0.00001 0.00028 0.00023 -3.12562 D28 0.01520 -0.00003 -0.00020 -0.00013 -0.00034 0.01486 D29 -3.13865 -0.00006 -0.00010 -0.00017 -0.00027 -3.13892 D30 0.92471 -0.00016 0.00022 -0.00016 0.00006 0.92477 D31 3.03808 0.00020 0.00011 0.00001 0.00013 3.03821 D32 -1.13031 0.00001 0.00003 -0.00004 -0.00001 -1.13032 D33 3.05422 -0.00017 0.00002 0.00006 0.00008 3.05430 D34 -1.11559 0.00018 -0.00008 0.00022 0.00014 -1.11545 D35 0.99921 -0.00000 -0.00017 0.00018 0.00000 0.99921 D36 -1.14164 -0.00018 0.00010 -0.00023 -0.00014 -1.14178 D37 0.97173 0.00018 -0.00001 -0.00006 -0.00007 0.97166 D38 3.08653 -0.00001 -0.00009 -0.00011 -0.00021 3.08632 D39 -1.05750 0.00003 0.00001 -0.00012 -0.00011 -1.05761 D40 1.07124 -0.00002 -0.00029 0.00023 -0.00004 1.07120 D41 3.13542 0.00008 -0.00022 0.00004 -0.00018 3.13524 D42 3.11690 -0.00007 0.00015 -0.00031 -0.00018 3.11672 D43 -1.03754 -0.00012 -0.00016 0.00004 -0.00011 -1.03765 D44 1.02663 -0.00002 -0.00008 -0.00016 -0.00025 1.02638 D45 1.00935 -0.00004 0.00018 -0.00012 0.00005 1.00940 D46 3.13809 -0.00009 -0.00012 0.00023 0.00012 3.13821 D47 -1.08092 0.00001 -0.00005 0.00004 -0.00002 -1.08094 D48 -0.01265 0.00013 -0.00031 0.00028 -0.00002 -0.01267 D49 -3.13979 0.00012 -0.00009 -0.00006 -0.00015 -3.13994 D50 2.06980 -0.00003 -0.00024 0.00023 -0.00000 2.06980 D51 -1.05734 -0.00005 -0.00003 -0.00011 -0.00014 -1.05748 D52 -2.11095 -0.00007 -0.00037 0.00025 -0.00012 -2.11106 D53 1.04510 -0.00008 -0.00015 -0.00009 -0.00025 1.04484 D54 1.00609 0.00030 -0.00047 0.00036 -0.00010 1.00599 D55 3.10126 0.00030 -0.00046 0.00042 -0.00005 3.10120 D56 -1.09177 0.00028 -0.00035 0.00023 -0.00012 -1.09189 D57 -1.13138 -0.00030 -0.00017 0.00009 -0.00006 -1.13144 D58 0.96378 -0.00030 -0.00016 0.00015 -0.00001 0.96377 D59 3.05394 -0.00032 -0.00005 -0.00003 -0.00008 3.05386 D60 3.08599 0.00002 -0.00037 0.00042 0.00005 3.08604 D61 -1.10203 0.00002 -0.00037 0.00048 0.00010 -1.10193 D62 0.98813 0.00001 -0.00026 0.00029 0.00003 0.98816 D63 2.38254 -0.00007 -0.00039 0.00034 -0.00006 2.38249 D64 -0.78638 -0.00020 -0.00008 0.00006 -0.00003 -0.78641 D65 -1.75099 0.00004 -0.00052 0.00046 -0.00005 -1.75105 D66 1.36327 -0.00009 -0.00021 0.00017 -0.00003 1.36324 D67 0.32201 -0.00011 -0.00031 0.00022 -0.00009 0.32192 D68 -2.84692 -0.00024 0.00000 -0.00006 -0.00006 -2.84698 D69 -0.01400 0.00006 0.00007 0.00018 0.00026 -0.01375 D70 3.14080 0.00008 -0.00004 0.00023 0.00019 3.14099 D71 3.10328 -0.00000 0.00003 -0.00014 -0.00010 3.10317 D72 -0.02511 0.00002 -0.00008 -0.00009 -0.00017 -0.02528 D73 2.85964 0.00002 0.00008 -0.00012 -0.00004 2.85960 D74 -0.28192 -0.00000 0.00008 -0.00015 -0.00007 -0.28199 D75 -0.29585 -0.00001 0.00020 -0.00016 0.00004 -0.29582 D76 2.84578 -0.00003 0.00020 -0.00019 0.00001 2.84578 D77 3.13161 -0.00002 0.00002 -0.00004 -0.00003 3.13158 D78 -0.02937 -0.00001 -0.00007 0.00012 0.00006 -0.02931 D79 -0.01002 0.00000 0.00002 -0.00001 0.00000 -0.01002 D80 3.11219 0.00001 -0.00007 0.00015 0.00008 3.11227 D81 -3.13481 0.00002 0.00000 0.00001 0.00001 -3.13479 D82 -0.00200 0.00001 0.00005 -0.00010 -0.00006 -0.00206 D83 0.00682 0.00000 -0.00000 -0.00002 -0.00002 0.00681 D84 3.13963 -0.00001 0.00004 -0.00013 -0.00009 3.13954 D85 0.00642 0.00000 -0.00002 0.00008 0.00005 0.00646 D86 3.13817 0.00000 -0.00003 0.00009 0.00005 3.13822 D87 -3.11604 -0.00001 0.00005 -0.00009 -0.00003 -3.11607 D88 0.01572 -0.00001 0.00004 -0.00008 -0.00004 0.01568 D89 3.13825 0.00000 0.00002 -0.00011 -0.00009 3.13816 D90 0.00049 -0.00000 0.00003 -0.00012 -0.00008 0.00040 D91 0.00647 -0.00000 0.00003 -0.00011 -0.00009 0.00638 D92 -3.13130 -0.00001 0.00005 -0.00012 -0.00008 -3.13138 D93 -3.14139 -0.00000 -0.00000 0.00008 0.00007 -3.14132 D94 0.00388 0.00000 -0.00005 0.00011 0.00007 0.00395 D95 -0.00363 0.00000 -0.00002 0.00009 0.00007 -0.00356 D96 -3.14154 0.00001 -0.00006 0.00012 0.00007 -3.14147 D97 -0.00009 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13286 0.00001 -0.00003 0.00009 0.00005 -3.13281 D99 3.13781 -0.00001 0.00003 -0.00006 -0.00002 3.13779 D100 0.00504 0.00000 0.00000 0.00006 0.00006 0.00509 D101 -3.12776 -0.00001 0.00007 -0.00010 -0.00005 -3.12781 D102 0.01421 -0.00000 -0.00006 0.00010 0.00004 0.01425 D103 0.00018 0.00001 -0.00013 0.00022 0.00008 0.00026 D104 -3.14104 0.00001 -0.00026 0.00042 0.00017 -3.14087 D105 -0.01198 0.00003 -0.00020 0.00036 0.00015 -0.01182 D106 3.12836 0.00000 0.00001 0.00000 0.00000 3.12836 D107 -3.13957 0.00001 -0.00002 0.00003 0.00002 -3.13955 D108 0.00076 -0.00001 0.00019 -0.00032 -0.00013 0.00064 D109 3.14067 0.00000 0.00004 -0.00003 0.00001 3.14069 D110 -0.00083 0.00000 0.00001 -0.00002 -0.00001 -0.00084 D111 -0.00130 -0.00000 0.00014 -0.00023 -0.00008 -0.00138 D112 3.14038 -0.00000 0.00011 -0.00022 -0.00010 3.14028 D113 -3.14097 -0.00000 0.00003 -0.00008 -0.00004 -3.14101 D114 0.00075 -0.00000 -0.00002 -0.00001 -0.00003 0.00072 D115 0.00053 -0.00000 0.00006 -0.00009 -0.00002 0.00052 D116 -3.14094 -0.00000 0.00001 -0.00002 -0.00000 -3.14094 D117 0.00039 -0.00000 -0.00001 -0.00001 -0.00003 0.00037 D118 -3.14051 -0.00000 -0.00000 -0.00001 -0.00001 -3.14052 D119 -3.14132 -0.00000 0.00002 -0.00008 -0.00004 -3.14137 D120 0.00096 -0.00000 0.00003 -0.00007 -0.00003 0.00093 D121 3.13929 -0.00001 0.00008 -0.00012 -0.00005 3.13925 D122 -0.00106 0.00001 -0.00012 0.00022 0.00010 -0.00096 D123 -0.00298 -0.00001 0.00007 -0.00013 -0.00006 -0.00304 D124 3.13985 0.00001 -0.00013 0.00022 0.00009 3.13994 Item Value Threshold Converged? Maximum Force 0.000734 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.004235 0.000006 NO RMS Displacement 0.000641 0.000004 NO Predicted change in Energy=-8.394461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980452 7.945293 6.684450 2 9 0 -1.993228 10.826133 2.799255 3 9 0 2.384674 9.355412 -0.043226 4 8 0 1.070946 8.409857 4.472323 5 7 0 1.119071 11.187066 5.103928 6 7 0 2.123242 10.904977 5.961761 7 7 0 2.710509 12.603058 4.586738 8 7 0 -0.495632 7.381689 6.484267 9 7 0 3.788676 4.265185 11.979391 10 6 0 3.050634 11.779356 5.611673 11 6 0 1.486678 12.196692 4.293918 12 6 0 -0.109362 10.424100 5.118907 13 6 0 -0.060919 9.187100 4.179328 14 6 0 -1.364516 8.341689 4.371808 15 6 0 -1.387913 7.122246 3.440686 16 6 0 -1.486554 7.885478 5.800265 17 6 0 -2.193310 7.250427 8.040076 18 6 0 -0.869323 7.023300 7.762034 19 6 0 2.999160 4.734938 11.265928 20 6 0 0.124143 6.440925 8.674699 21 6 0 -0.110442 6.374545 10.056585 22 6 0 0.825857 5.813390 10.909334 23 6 0 2.028268 5.310990 10.389823 24 6 0 2.278159 5.378767 9.012017 25 6 0 1.332012 5.939179 8.168072 26 6 0 0.066208 9.645979 2.730753 27 6 0 1.181092 9.285044 1.972215 28 6 0 1.298166 9.719440 0.660564 29 6 0 0.338395 10.512881 0.051239 30 6 0 -0.778575 10.880117 0.795290 31 6 0 -0.893482 10.446022 2.106192 32 1 0 4.004451 11.827168 6.120149 33 1 0 0.840091 12.601114 3.527744 34 1 0 0.881985 7.963316 5.322388 35 1 0 -2.220038 8.982318 4.141081 36 1 0 -2.743527 7.031889 8.944065 37 1 0 -1.025214 6.780575 10.475672 38 1 0 0.636574 5.769577 11.976433 39 1 0 3.207882 4.990181 8.610311 40 1 0 1.521017 5.984542 7.101417 41 1 0 1.950446 8.665012 2.415017 42 1 0 0.463334 10.833297 -0.976935 43 1 0 -1.561915 11.498513 0.371075 44 1 0 -0.934852 11.082071 4.843110 45 1 0 -0.256813 10.094985 6.148813 46 1 0 -0.509965 6.496008 3.615473 47 1 0 -2.285168 6.524347 3.619636 48 1 0 -1.389834 7.436823 2.394213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936455 0.000000 3 F 8.719785 5.422983 0.000000 4 O 4.639305 4.245787 4.796889 0.000000 5 N 5.460150 3.889498 5.608021 2.848532 0.000000 6 N 5.943880 5.191626 6.207203 3.090530 1.350486 7 N 7.647367 5.336450 5.664798 4.503798 2.192075 8 N 2.555788 5.261777 7.402697 2.749403 4.358153 9 N 9.348834 12.678775 13.131068 8.995578 10.114901 10 C 7.226679 5.853108 6.188448 4.070725 2.083158 11 C 6.613947 4.027678 5.262137 3.813762 1.345584 12 C 4.103483 3.015189 5.831803 2.422473 1.446163 13 C 4.042449 2.885281 4.882542 1.403948 2.499425 14 C 2.848981 3.006769 5.880186 2.438488 3.847126 15 C 3.706156 3.807442 5.599740 2.961116 5.057085 16 C 1.736978 4.232048 7.161948 2.929028 4.263174 17 C 1.714687 6.347590 9.525160 4.972776 5.923678 18 C 2.543251 6.352470 8.772077 4.063174 5.325053 19 C 8.188534 11.563353 12.232062 7.960911 9.117837 20 C 3.982804 7.631130 9.466069 4.736359 6.022139 21 C 4.698458 8.719538 10.822078 6.059880 7.014334 22 C 6.073108 9.942244 11.616127 6.945273 7.916130 23 C 6.764363 10.208131 11.195217 6.748054 7.955853 24 C 6.297430 9.301449 9.890525 5.590500 7.095984 25 C 4.982266 7.985219 8.955678 4.453197 6.080678 26 C 5.273157 2.374601 3.626938 2.360204 3.019177 27 C 6.427950 3.624259 2.348524 2.651155 3.664581 28 C 7.598775 4.078240 1.344744 4.036848 4.682893 29 C 7.848997 3.617484 2.352852 4.950286 5.156903 30 C 6.938564 2.343966 3.610260 4.800363 4.718012 31 C 5.618678 1.354349 4.068874 3.688296 3.685911 32 H 8.011009 6.928387 6.835236 4.795706 3.125356 33 H 6.799854 3.421834 5.066768 4.302576 2.135817 34 H 4.095603 4.777945 5.743328 0.978629 3.239830 35 H 2.849978 2.291635 6.233057 3.356786 4.115537 36 H 2.448734 7.260711 10.605122 6.037009 6.850680 37 H 4.421865 8.731034 11.353605 6.564194 7.271228 38 H 6.769173 10.803018 12.664370 7.966895 8.764321 39 H 7.122999 9.740547 9.727108 5.777856 7.420192 40 H 4.927639 7.368820 7.946986 3.605114 5.587288 41 H 6.561998 4.513385 2.590013 2.251918 3.779177 42 H 8.882402 4.504926 2.597596 5.994721 6.126339 43 H 7.382163 2.556205 4.509999 5.769921 5.448355 44 H 4.173055 2.315816 6.154420 3.361761 2.073078 45 H 3.510882 3.843078 6.772427 2.722722 2.043890 46 H 4.197899 4.649329 5.471856 2.626079 5.184137 47 H 3.448999 4.389033 6.575631 3.942807 5.960950 48 H 4.603775 3.466347 4.885591 3.364636 5.263219 6 7 8 9 10 6 N 0.000000 7 N 2.262532 0.000000 8 N 4.420981 6.414255 0.000000 9 N 9.114405 11.195262 7.633104 0.000000 10 C 1.321800 1.358184 5.716371 9.877008 0.000000 11 C 2.203507 1.322361 5.649021 11.281600 2.087249 12 C 2.434372 3.603156 3.357035 10.009654 3.473487 13 C 3.301322 4.417643 2.959937 9.994278 4.295714 14 C 4.611166 5.900110 2.477709 10.052292 5.731350 15 C 5.743961 6.939006 3.182273 10.386017 6.789886 16 C 4.708936 6.429895 1.305216 8.894727 5.981967 17 C 6.025591 8.038883 2.306486 7.759770 7.342158 18 C 5.221479 7.350606 1.378686 6.862234 6.527648 19 C 8.183569 10.324835 6.487152 1.163199 9.033110 20 C 5.593228 7.834067 2.463159 5.392924 6.815081 21 C 6.502441 8.756219 3.731510 4.832153 7.678647 22 C 7.217059 9.467140 4.877203 3.510022 8.282970 23 C 7.135085 9.344276 5.090307 2.592195 8.106522 24 C 6.314036 8.482948 4.253838 3.510987 7.288799 25 C 5.491175 7.689831 2.873381 4.833591 6.602765 26 C 4.031858 4.379650 4.419450 11.329034 4.664526 27 C 4.407755 4.492668 5.176174 11.495305 4.791913 28 C 5.494446 5.071963 6.526738 12.808879 5.641620 29 C 6.186574 5.528699 7.203043 13.900322 6.314953 30 C 5.925672 5.432984 6.684573 13.773207 6.218442 31 C 4.916979 4.877978 5.358728 12.554100 5.442631 32 H 2.101064 2.151195 6.336057 9.568744 1.081943 33 H 3.232305 2.149403 6.145534 12.231606 3.147149 34 H 3.256207 5.041021 1.893696 8.151118 4.398737 35 H 5.086805 6.133406 3.320559 10.945094 6.145409 36 H 6.897854 8.931447 3.350522 7.716057 8.198511 37 H 6.877417 9.084959 4.071008 5.635770 8.078294 38 H 8.047285 10.276443 5.834782 3.492700 9.080490 39 H 6.570850 8.625104 4.894425 3.494802 7.423574 40 H 5.086469 7.179364 2.529776 5.647398 6.175673 41 H 4.198415 4.560951 4.918233 10.687133 4.596537 42 H 7.134840 6.255902 8.276639 14.901825 7.141352 43 H 6.722234 6.102904 7.446900 14.686826 6.987012 44 H 3.261087 3.958256 4.071749 10.941123 4.118374 45 H 2.521059 4.187543 2.744365 9.184126 3.750311 46 H 5.646048 6.972150 3.002435 9.664885 6.676559 47 H 6.641502 7.927346 3.484765 10.577377 7.749459 48 H 6.090746 6.950537 4.187025 11.346889 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.523892 0.000000 13 C 3.386123 1.554131 0.000000 14 C 4.795459 2.543621 1.565610 0.000000 15 C 5.894173 3.918336 2.563226 1.534463 0.000000 16 C 5.449381 2.967408 2.520732 1.504497 2.481908 17 C 7.213983 4.790435 4.816966 3.915857 4.671132 18 C 6.659021 4.373684 4.262784 3.671103 4.353478 19 C 10.323483 8.933944 8.910989 8.920718 9.283322 20 C 7.360476 5.344518 5.271061 4.933952 5.490483 21 C 8.346048 6.385888 6.515755 6.144839 6.779462 22 C 9.216668 7.460720 7.580321 7.343655 7.899024 23 C 9.212289 7.648262 7.613092 7.544045 7.952448 24 C 8.328926 6.805289 6.582520 6.601479 6.893442 25 C 7.361349 5.611550 5.329102 5.239746 5.580844 26 C 3.311700 2.517851 1.524828 2.537953 2.997949 27 C 3.736493 3.586695 2.534468 3.623270 3.665227 28 C 4.401542 4.728055 3.809488 4.770892 4.657201 29 C 4.706814 5.088185 4.354110 5.126530 5.095577 30 C 4.370943 4.398802 3.851370 4.424752 4.635839 31 C 3.676432 3.113162 2.564360 3.127796 3.615636 32 H 3.132227 4.460329 5.221491 6.635591 7.641557 33 H 1.081043 2.858784 3.590525 4.869850 5.915198 34 H 4.398281 2.660758 1.921796 2.468508 3.066046 35 H 4.908697 2.736756 2.169146 1.093416 2.154727 36 H 8.135951 5.751327 5.877418 4.952048 5.668600 37 H 8.594068 6.542858 6.809198 6.309465 7.052610 38 H 10.052439 8.321459 8.541709 8.273478 8.876217 39 H 8.574824 7.260957 6.923352 7.078442 7.238236 40 H 6.817187 5.128173 4.614921 4.618788 4.812192 41 H 4.027171 3.827299 2.725978 3.862971 3.817954 42 H 5.539672 6.136343 5.438001 6.177233 6.059241 43 H 5.016978 5.079978 4.700895 5.100036 5.348318 44 H 2.721728 1.091066 2.189813 2.813615 4.225194 45 H 3.301147 1.091223 2.177498 2.731080 4.177381 46 H 6.078213 4.225009 2.785956 2.169985 1.092482 47 H 6.845216 4.710629 3.514370 2.171657 1.092965 48 H 5.877036 4.241154 2.831275 2.174927 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433012 0.000000 18 C 2.229992 1.371800 0.000000 19 C 7.740866 6.610262 5.699038 0.000000 20 C 3.597701 2.535475 1.469385 4.229726 0.000000 21 C 4.721532 3.028501 2.502349 3.717586 1.403227 22 C 5.978577 4.406029 3.773992 2.452237 2.424829 23 C 6.328191 5.206193 4.270048 1.428996 2.800730 24 C 5.547253 4.943867 3.764783 2.452442 2.425231 25 C 4.164001 3.763463 2.487179 3.718372 1.402629 26 C 3.864238 6.247639 5.750430 10.274714 6.753238 27 C 4.871251 7.234997 6.545356 10.506281 7.357272 28 C 6.126549 8.528987 7.899244 11.841131 8.738041 29 C 6.579133 8.993034 8.549393 12.893159 9.538910 30 C 5.875276 8.225755 7.963592 12.714904 9.088808 31 C 4.533685 6.863844 6.610913 11.474752 7.760262 32 H 6.766859 7.940083 7.037514 8.819829 7.112955 33 H 5.728425 7.628401 7.208559 11.243567 8.059259 34 H 2.417520 4.165511 3.146837 7.087350 3.758988 35 H 2.119894 4.266418 4.332838 9.800190 5.701540 36 H 3.491715 1.080599 2.215832 6.606473 2.940294 37 H 4.826290 2.741776 2.728928 4.583092 2.163305 38 H 6.865112 5.069129 4.647656 2.675277 3.408040 39 H 6.190059 5.882751 4.634301 2.676007 3.408555 40 H 3.788408 4.034819 2.688709 4.592339 2.152849 41 H 4.886773 7.128327 6.263937 9.740837 6.889526 42 H 7.643438 10.059881 9.626092 13.910719 10.609526 43 H 6.521948 8.789679 8.667958 13.610554 9.867734 44 H 3.382118 5.146436 4.999804 9.849627 6.110875 45 H 2.552580 3.926627 3.523194 8.094216 4.458406 46 H 2.767249 4.793736 4.195372 8.599116 5.099108 47 H 2.691766 4.480615 4.406022 9.465300 5.600483 48 H 3.436835 5.705794 5.408829 10.260155 6.536700 21 22 23 24 25 21 C 0.000000 22 C 1.385183 0.000000 23 C 2.411696 1.402886 0.000000 24 C 2.790719 2.428557 1.401922 0.000000 25 C 2.415926 2.790436 2.411549 1.386182 0.000000 26 C 8.025042 9.063939 9.016826 7.909242 6.701273 27 C 8.688849 9.594304 9.347027 8.125353 7.043169 28 C 10.072622 10.978050 10.706351 9.463012 8.405605 29 C 10.836708 11.841498 11.696224 10.507967 9.369579 30 C 10.320764 11.425402 11.443277 10.350028 9.122794 31 C 8.966540 10.095184 10.174661 9.133828 7.874697 32 H 7.884096 8.318971 8.037163 7.274947 6.782650 33 H 9.071904 10.028024 10.081953 9.181916 8.133634 34 H 5.091339 5.986594 5.833326 4.716202 3.521019 35 H 6.800299 8.070244 8.400805 7.546216 6.172067 36 H 2.933077 4.252943 5.274631 5.287226 4.290245 37 H 1.085036 2.133067 3.389809 3.875516 3.404333 38 H 2.147052 1.084642 2.159733 3.411055 3.875050 39 H 3.875493 3.411338 2.158951 1.084782 2.148270 40 H 3.398056 3.874632 3.394789 2.142574 1.084221 41 H 8.239360 9.030497 8.651765 7.377480 6.396114 42 H 11.914204 12.907916 12.733738 11.524958 10.408562 43 H 11.053096 12.209708 12.310570 11.263363 10.003708 44 H 7.072537 8.225459 8.535308 7.760857 6.530191 45 H 5.397571 6.493596 6.789282 6.071798 4.885948 46 H 6.454634 7.446529 7.330669 6.176128 4.942580 47 H 6.796042 7.957615 8.118706 7.156402 5.840778 48 H 7.840742 8.947185 8.951668 7.841244 6.556587 26 27 28 29 30 26 C 0.000000 27 C 1.395930 0.000000 28 C 2.410146 1.386663 0.000000 29 C 2.829382 2.430612 1.386358 0.000000 30 C 2.445971 2.787419 2.382892 1.391437 0.000000 31 C 1.396836 2.381109 2.724167 2.396837 1.385679 32 H 5.635188 5.624864 6.447756 7.211032 7.219998 33 H 3.157042 3.678623 4.090794 4.086380 3.612232 34 H 3.195843 3.613874 4.998977 5.880543 5.635583 35 H 2.767018 4.045158 5.003510 5.061128 4.107770 36 H 7.302967 8.311801 9.600761 10.034835 9.223472 37 H 8.329796 9.135038 10.505778 11.156090 10.515554 38 H 10.041633 10.617880 12.003666 12.837371 12.374903 39 H 8.131161 8.161988 9.445178 10.582622 10.566823 40 H 5.884326 6.108811 7.448738 8.462237 8.307949 41 H 2.147636 1.082783 2.148346 3.405991 3.870111 42 H 3.913360 3.407309 2.149192 1.084167 2.164558 43 H 3.413319 3.871328 3.380676 2.164473 1.084432 44 H 2.743453 3.993565 4.933237 4.990708 4.055867 45 H 3.462526 4.490829 5.716631 6.140792 5.435888 46 H 3.322201 3.652217 4.731948 5.436796 5.219769 47 H 4.007950 4.727622 5.639593 5.960281 5.405505 48 H 2.667149 3.194317 3.929532 4.235379 3.845317 31 32 33 34 35 31 C 0.000000 32 H 6.481448 0.000000 33 H 3.109744 4.163259 0.000000 34 H 4.433963 5.031458 4.973094 0.000000 35 H 2.836010 7.124195 4.778730 3.472232 0.000000 36 H 7.863554 8.746680 8.555415 5.208497 5.210266 37 H 9.137891 8.350821 9.253742 5.620732 6.811925 38 H 11.028684 9.073757 10.866999 7.010637 8.937264 39 H 9.428201 7.319824 9.453318 5.005974 8.085388 40 H 7.119472 6.423910 7.550750 2.736577 5.634336 41 H 3.369763 5.286413 4.238389 3.175971 4.524701 42 H 3.390664 7.993490 4.853788 6.934950 6.068006 43 H 2.136625 8.009013 4.117028 6.556352 4.580099 44 H 2.810158 5.155843 2.681064 3.641049 2.559983 45 H 4.107477 4.599962 3.788652 2.554183 3.020475 46 H 4.245895 7.421227 6.253212 2.646521 3.063062 47 H 4.427962 8.598359 6.833944 3.873094 2.513517 48 H 3.063429 7.890249 5.738236 3.743336 2.475750 36 37 38 39 40 36 H 0.000000 37 H 2.315508 0.000000 38 H 4.713149 2.456815 0.000000 39 H 6.300733 4.960261 4.306955 0.000000 40 H 4.762208 4.301460 4.959257 2.472050 0.000000 41 H 8.205422 8.796580 10.076233 7.312127 5.415872 42 H 11.097789 12.239385 13.909027 11.558107 9.480975 43 H 9.738742 11.164670 13.127772 11.532318 9.230701 44 H 6.040953 7.087791 9.031958 8.274369 6.092294 45 H 4.835260 5.504313 7.312212 6.642447 4.578632 46 H 5.802574 6.885404 8.470414 6.406115 4.066729 47 H 5.368169 6.975555 8.884948 7.578530 5.186639 48 H 6.700524 8.116255 9.935038 8.109558 5.721882 41 42 43 44 45 41 H 0.000000 42 H 4.291655 0.000000 43 H 4.954100 2.522157 0.000000 44 H 4.479147 5.990804 4.534945 0.000000 45 H 4.567061 7.200000 6.087318 1.771705 0.000000 46 H 3.492749 6.391369 6.054566 4.766507 4.408461 47 H 4.896324 6.873848 5.984862 4.908471 4.822905 48 H 3.558982 5.131755 4.540927 4.414967 4.737782 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775043 1.770847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292961 0.0726433 0.0656515 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0323020077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000444 0.000079 -0.000142 Rot= 1.000000 -0.000004 -0.000000 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2837 2413. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20988133 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038028 -0.000012119 -0.000004205 2 9 -0.000043858 0.000077387 -0.000044136 3 9 0.000058846 -0.000024866 -0.000034048 4 8 0.000052073 0.000042415 0.000056829 5 7 -0.000008953 0.000042334 0.000014669 6 7 0.000012384 0.000037713 0.000003072 7 7 0.000069416 0.000052241 0.000047896 8 7 -0.000242686 -0.000199803 0.000124219 9 7 0.000034670 0.000013130 0.000007479 10 6 0.000034006 -0.000012450 -0.000025654 11 6 -0.000045721 -0.000006399 -0.000033161 12 6 -0.000028909 0.000017076 0.000027483 13 6 0.000001117 0.000040694 -0.000094059 14 6 -0.000038393 -0.000059921 0.000114663 15 6 -0.000039633 -0.000009383 -0.000002958 16 6 0.000026536 -0.000053841 0.000014384 17 6 -0.000028131 0.000016732 0.000025033 18 6 -0.000010952 -0.000001608 -0.000038821 19 6 -0.000045271 -0.000052611 -0.000001777 20 6 -0.000007842 -0.000001111 0.000002631 21 6 0.000000690 -0.000006237 -0.000007187 22 6 0.000015667 -0.000008000 0.000010543 23 6 0.000010736 0.000023529 -0.000008276 24 6 0.000007720 -0.000005263 0.000009346 25 6 -0.000007805 -0.000007564 -0.000011061 26 6 -0.000019543 0.000048106 -0.000036332 27 6 -0.000001611 -0.000005038 0.000006371 28 6 -0.000059473 0.000022231 0.000036860 29 6 0.000000477 0.000002480 -0.000006933 30 6 -0.000000142 0.000009457 0.000010704 31 6 0.000050660 -0.000117773 -0.000005766 32 1 0.000003340 -0.000000214 -0.000002533 33 1 0.000006828 0.000033506 0.000018795 34 1 0.000280867 0.000081815 -0.000131380 35 1 0.000003479 -0.000051701 0.000012499 36 1 -0.000000935 0.000013774 0.000001963 37 1 0.000004096 -0.000010033 0.000005775 38 1 0.000000952 -0.000001469 -0.000002528 39 1 -0.000004696 -0.000000545 -0.000000852 40 1 -0.000011754 -0.000003827 0.000017311 41 1 -0.000002158 0.000005262 -0.000016511 42 1 0.000000681 0.000002055 -0.000000898 43 1 0.000000606 0.000001314 0.000006791 44 1 0.000030711 0.000046491 -0.000027680 45 1 0.000017980 0.000050226 -0.000034553 46 1 -0.000027769 -0.000021806 -0.000026035 47 1 -0.000009527 0.000004636 0.000009137 48 1 -0.000000751 -0.000011022 0.000012888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280867 RMS 0.000049282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747645 RMS 0.000113321 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.39D-07 DEPred=-8.39D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 4.53D-03 DXMaxT set to 7.56D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00311 0.00434 0.00649 0.00810 Eigenvalues --- 0.00845 0.01163 0.01261 0.01509 0.01576 Eigenvalues --- 0.01791 0.01795 0.02010 0.02063 0.02068 Eigenvalues --- 0.02124 0.02135 0.02141 0.02169 0.02173 Eigenvalues --- 0.02174 0.02200 0.02202 0.02204 0.02210 Eigenvalues --- 0.02228 0.02235 0.02243 0.02252 0.02260 Eigenvalues --- 0.02263 0.02346 0.02472 0.02493 0.02866 Eigenvalues --- 0.03055 0.04138 0.04506 0.05008 0.05376 Eigenvalues --- 0.05546 0.05605 0.05673 0.05899 0.06161 Eigenvalues --- 0.06918 0.07480 0.08550 0.09602 0.12718 Eigenvalues --- 0.15396 0.15726 0.15880 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16031 0.16266 0.17246 Eigenvalues --- 0.18657 0.19178 0.20777 0.21814 0.22030 Eigenvalues --- 0.22365 0.22878 0.23232 0.23382 0.23603 Eigenvalues --- 0.23888 0.24113 0.24590 0.24948 0.24985 Eigenvalues --- 0.24993 0.25007 0.25138 0.25633 0.25843 Eigenvalues --- 0.26973 0.27745 0.29009 0.29455 0.30178 Eigenvalues --- 0.30648 0.31979 0.33309 0.34396 0.34453 Eigenvalues --- 0.34522 0.34587 0.34624 0.34771 0.35325 Eigenvalues --- 0.35414 0.35438 0.35451 0.35482 0.35491 Eigenvalues --- 0.35656 0.35775 0.35845 0.35913 0.36010 Eigenvalues --- 0.38489 0.38723 0.40902 0.41613 0.42335 Eigenvalues --- 0.42871 0.43014 0.45378 0.45734 0.46174 Eigenvalues --- 0.46625 0.46756 0.46892 0.47334 0.47584 Eigenvalues --- 0.47628 0.47992 0.48959 0.50670 0.52055 Eigenvalues --- 0.52707 0.53738 0.54270 0.56522 0.59310 Eigenvalues --- 0.63104 0.63536 1.25785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.70247366D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13369 2.36637 0.60180 -0.79102 -0.72041 RFO-DIIS coefs: -0.45590 0.18603 0.02391 -0.14566 -0.19880 Iteration 1 RMS(Cart)= 0.02431226 RMS(Int)= 0.00005648 Iteration 2 RMS(Cart)= 0.00014461 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28241 0.00007 -0.00125 0.00078 -0.00047 3.28194 R2 3.24029 -0.00004 0.00037 -0.00047 -0.00010 3.24019 R3 2.55935 0.00003 0.00041 -0.00033 0.00008 2.55943 R4 2.54120 0.00007 -0.00068 0.00096 0.00028 2.54148 R5 2.65308 0.00018 -0.00132 0.00199 0.00067 2.65374 R6 1.84934 -0.00021 0.00085 -0.00090 -0.00005 1.84929 R7 2.55205 0.00003 -0.00020 0.00027 0.00007 2.55212 R8 2.54278 0.00006 0.00025 -0.00034 -0.00010 2.54269 R9 2.73285 0.00013 -0.00099 0.00113 0.00014 2.73299 R10 2.49784 0.00002 0.00017 -0.00004 0.00013 2.49797 R11 2.56660 -0.00002 -0.00028 0.00009 -0.00020 2.56640 R12 2.49890 0.00009 -0.00044 0.00079 0.00034 2.49924 R13 2.46650 -0.00001 0.00050 -0.00044 0.00006 2.46656 R14 2.60534 0.00003 -0.00010 -0.00015 -0.00026 2.60508 R15 2.19813 0.00002 -0.00024 0.00017 -0.00007 2.19806 R16 2.04458 0.00000 0.00002 0.00004 0.00006 2.04463 R17 2.04288 -0.00000 0.00011 -0.00002 0.00009 2.04297 R18 2.93688 0.00020 -0.00034 0.00042 0.00008 2.93696 R19 2.06182 0.00001 0.00023 -0.00008 0.00014 2.06196 R20 2.06211 -0.00005 0.00020 0.00003 0.00022 2.06233 R21 2.95857 0.00061 -0.00028 0.00110 0.00082 2.95939 R22 2.88151 0.00009 -0.00015 0.00076 0.00061 2.88212 R23 2.89971 0.00004 -0.00006 0.00032 0.00026 2.89998 R24 2.84309 0.00025 0.00064 -0.00083 -0.00019 2.84290 R25 2.06626 -0.00004 0.00022 -0.00012 0.00010 2.06636 R26 2.06449 -0.00001 -0.00000 0.00002 0.00001 2.06451 R27 2.06541 0.00001 0.00003 0.00009 0.00013 2.06553 R28 2.06497 -0.00002 0.00012 -0.00031 -0.00019 2.06478 R29 2.59233 -0.00001 -0.00015 0.00033 0.00017 2.59250 R30 2.04204 -0.00000 -0.00002 -0.00001 -0.00003 2.04201 R31 2.77674 0.00004 -0.00013 0.00011 -0.00002 2.77672 R32 2.70041 0.00001 0.00030 -0.00003 0.00027 2.70068 R33 2.65171 0.00002 -0.00020 0.00001 -0.00019 2.65152 R34 2.65058 -0.00001 -0.00026 -0.00015 -0.00041 2.65017 R35 2.61762 0.00003 -0.00022 0.00039 0.00017 2.61779 R36 2.05042 -0.00000 0.00011 -0.00009 0.00002 2.05044 R37 2.65107 -0.00000 -0.00011 -0.00018 -0.00029 2.65078 R38 2.04968 -0.00000 0.00009 -0.00011 -0.00003 2.04965 R39 2.64925 -0.00001 -0.00021 0.00001 -0.00020 2.64905 R40 2.61950 0.00001 -0.00007 0.00024 0.00017 2.61968 R41 2.04994 -0.00000 0.00008 -0.00015 -0.00007 2.04987 R42 2.04888 -0.00002 0.00005 -0.00007 -0.00002 2.04886 R43 2.63793 0.00002 -0.00032 0.00031 -0.00002 2.63791 R44 2.63964 0.00002 0.00017 -0.00005 0.00012 2.63976 R45 2.62041 -0.00001 0.00021 -0.00027 -0.00006 2.62036 R46 2.04616 -0.00001 0.00001 -0.00012 -0.00011 2.04605 R47 2.61984 -0.00002 -0.00008 -0.00017 -0.00025 2.61959 R48 2.62943 -0.00001 0.00020 -0.00010 0.00010 2.62953 R49 2.04878 0.00000 -0.00006 0.00001 -0.00005 2.04873 R50 2.61855 0.00000 -0.00025 0.00019 -0.00006 2.61849 R51 2.04928 -0.00000 0.00007 -0.00006 0.00002 2.04930 A1 1.56447 0.00008 0.00065 -0.00071 -0.00006 1.56440 A2 1.85274 0.00041 -0.00270 0.00660 0.00390 1.85664 A3 1.91343 -0.00005 -0.00033 -0.00001 -0.00034 1.91309 A4 2.11161 0.00001 0.00158 -0.00031 0.00126 2.11287 A5 2.25771 0.00004 -0.00111 0.00028 -0.00084 2.25687 A6 1.78777 0.00005 0.00050 0.00008 0.00058 1.78835 A7 1.78493 -0.00000 0.00057 -0.00022 0.00035 1.78528 A8 1.96086 0.00008 0.00068 -0.00078 -0.00010 1.96076 A9 2.01015 -0.00000 -0.00065 0.00009 -0.00056 2.00959 A10 2.12150 0.00000 0.00025 0.00005 0.00030 2.12180 A11 2.15151 -0.00000 0.00040 -0.00014 0.00026 2.15177 A12 1.92849 0.00001 -0.00009 0.00007 -0.00002 1.92847 A13 2.14592 0.00002 0.00014 0.00010 0.00024 2.14616 A14 2.20872 -0.00003 -0.00002 -0.00019 -0.00021 2.20850 A15 1.96837 0.00017 0.00001 0.00092 0.00093 1.96930 A16 1.89854 -0.00010 -0.00036 -0.00143 -0.00179 1.89674 A17 1.85842 -0.00006 0.00084 -0.00020 0.00064 1.85906 A18 1.92918 -0.00001 -0.00097 0.00065 -0.00032 1.92885 A19 1.91214 -0.00003 0.00032 -0.00006 0.00025 1.91239 A20 1.89465 0.00003 0.00025 0.00005 0.00030 1.89495 A21 1.91729 -0.00009 0.00074 -0.00099 -0.00025 1.91705 A22 1.92482 0.00032 0.00056 0.00171 0.00227 1.92709 A23 1.87302 -0.00014 -0.00033 0.00005 -0.00028 1.87275 A24 1.90659 0.00003 0.00049 -0.00103 -0.00055 1.90604 A25 1.91495 0.00007 -0.00048 0.00001 -0.00047 1.91448 A26 1.92700 -0.00019 -0.00099 0.00026 -0.00073 1.92627 A27 1.94682 -0.00009 -0.00083 0.00253 0.00170 1.94852 A28 1.92624 0.00075 0.00103 0.00228 0.00331 1.92956 A29 1.88511 -0.00026 -0.00077 -0.00144 -0.00220 1.88291 A30 1.91126 -0.00040 -0.00022 -0.00128 -0.00151 1.90975 A31 1.90248 0.00014 0.00009 -0.00052 -0.00044 1.90205 A32 1.89077 -0.00014 0.00073 -0.00172 -0.00098 1.88979 A33 1.92432 0.00006 -0.00116 0.00158 0.00042 1.92474 A34 1.92613 -0.00003 0.00076 -0.00094 -0.00018 1.92594 A35 1.93089 0.00001 0.00014 0.00008 0.00022 1.93111 A36 1.89648 -0.00002 0.00022 -0.00054 -0.00032 1.89615 A37 1.89616 -0.00002 -0.00035 0.00022 -0.00013 1.89603 A38 1.88898 0.00000 0.00042 -0.00043 -0.00002 1.88896 A39 1.98175 -0.00012 -0.00068 0.00090 0.00021 1.98197 A40 2.14436 -0.00037 0.00223 -0.00236 -0.00015 2.14422 A41 2.15679 0.00049 -0.00155 0.00137 -0.00019 2.15660 A42 1.92827 -0.00004 -0.00034 0.00038 0.00003 1.92831 A43 2.10551 0.00001 0.00003 -0.00040 -0.00037 2.10515 A44 2.24914 0.00003 0.00031 -0.00003 0.00028 2.24942 A45 1.98932 0.00000 -0.00031 0.00026 -0.00005 1.98927 A46 2.08912 -0.00000 0.00020 -0.00035 -0.00015 2.08897 A47 2.20468 -0.00000 0.00012 0.00007 0.00019 2.20487 A48 2.11460 0.00006 -0.00034 0.00065 0.00030 2.11490 A49 2.09400 -0.00004 0.00039 -0.00046 -0.00007 2.09393 A50 2.07458 -0.00002 -0.00005 -0.00018 -0.00023 2.07435 A51 2.10880 0.00000 0.00006 0.00007 0.00013 2.10893 A52 2.09857 0.00001 -0.00019 0.00006 -0.00013 2.09844 A53 2.07566 -0.00001 0.00012 -0.00012 -0.00000 2.07566 A54 2.09030 0.00000 0.00022 -0.00006 0.00017 2.09047 A55 2.09910 -0.00000 0.00025 -0.00012 0.00013 2.09923 A56 2.09374 -0.00000 -0.00048 0.00018 -0.00029 2.09345 A57 2.09400 0.00001 0.00020 0.00001 0.00021 2.09421 A58 2.09547 -0.00000 0.00028 -0.00010 0.00018 2.09565 A59 2.09371 -0.00001 -0.00048 0.00009 -0.00039 2.09332 A60 2.09005 0.00000 0.00043 -0.00016 0.00026 2.09031 A61 2.09369 -0.00000 -0.00048 0.00021 -0.00027 2.09342 A62 2.09943 -0.00000 0.00006 -0.00004 0.00001 2.09945 A63 2.10888 0.00002 -0.00018 0.00024 0.00006 2.10894 A64 2.08346 -0.00002 0.00025 -0.00043 -0.00018 2.08328 A65 2.09081 -0.00000 -0.00007 0.00018 0.00012 2.09093 A66 2.10017 -0.00011 -0.00023 -0.00004 -0.00027 2.09990 A67 2.14106 0.00016 -0.00014 0.00058 0.00043 2.14149 A68 2.04188 -0.00004 0.00037 -0.00054 -0.00017 2.04171 A69 2.09489 0.00004 -0.00018 0.00027 0.00009 2.09498 A70 2.08670 -0.00000 -0.00062 0.00066 0.00004 2.08674 A71 2.10159 -0.00003 0.00080 -0.00093 -0.00013 2.10147 A72 2.06970 -0.00001 0.00030 -0.00040 -0.00010 2.06961 A73 2.07631 0.00001 -0.00018 0.00009 -0.00008 2.07622 A74 2.13717 -0.00000 -0.00012 0.00030 0.00018 2.13735 A75 2.06209 -0.00002 0.00021 -0.00046 -0.00025 2.06184 A76 2.10155 0.00001 -0.00031 0.00052 0.00021 2.10176 A77 2.11955 0.00001 0.00010 -0.00006 0.00004 2.11959 A78 2.08262 0.00003 -0.00009 0.00029 0.00019 2.08281 A79 2.11904 -0.00001 0.00018 -0.00026 -0.00008 2.11895 A80 2.08153 -0.00002 -0.00009 -0.00002 -0.00011 2.08142 A81 2.08269 0.00011 -0.00015 0.00052 0.00037 2.08306 A82 2.05277 -0.00011 0.00034 -0.00066 -0.00033 2.05245 A83 2.14772 0.00000 -0.00018 0.00014 -0.00004 2.14768 A84 3.14111 0.00003 -0.00569 0.00686 0.00117 3.14228 A85 3.14272 -0.00005 -0.00339 0.00204 -0.00135 3.14137 D1 0.00109 0.00003 0.00142 0.00007 0.00149 0.00258 D2 3.11787 -0.00007 0.00058 -0.00376 -0.00319 3.11468 D3 0.00711 -0.00004 -0.00046 -0.00195 -0.00240 0.00471 D4 -3.11215 0.00000 -0.00021 0.00022 0.00001 -3.11214 D5 1.27603 0.00001 0.00097 0.00238 0.00335 1.27938 D6 -0.82641 -0.00017 -0.00046 0.00321 0.00275 -0.82367 D7 -2.92619 -0.00004 0.00062 0.00187 0.00249 -2.92370 D8 0.00199 -0.00001 -0.00060 -0.00032 -0.00092 0.00108 D9 3.11474 -0.00000 0.00340 -0.00175 0.00166 3.11640 D10 -0.00264 0.00000 0.00063 0.00017 0.00079 -0.00185 D11 -3.13353 0.00003 -0.00229 0.00281 0.00051 -3.13302 D12 -3.11225 -0.00001 -0.00388 0.00177 -0.00211 -3.11436 D13 0.04005 0.00001 -0.00680 0.00441 -0.00239 0.03766 D14 -1.56479 0.00002 0.00268 0.00160 0.00428 -1.56051 D15 2.57169 -0.00001 0.00418 0.00118 0.00536 2.57704 D16 0.53290 0.00004 0.00363 0.00194 0.00557 0.53846 D17 1.54166 0.00003 0.00759 -0.00015 0.00744 1.54910 D18 -0.60505 0.00001 0.00909 -0.00057 0.00852 -0.59653 D19 -2.64384 0.00006 0.00854 0.00019 0.00872 -2.63511 D20 -0.00077 0.00002 0.00040 0.00038 0.00078 0.00001 D21 3.13345 0.00000 0.00002 0.00041 0.00043 3.13388 D22 -0.00074 -0.00002 -0.00004 -0.00029 -0.00033 -0.00107 D23 -3.13482 -0.00000 0.00034 -0.00031 0.00003 -3.13479 D24 0.00199 0.00001 -0.00035 0.00006 -0.00029 0.00171 D25 3.13240 -0.00001 0.00270 -0.00270 0.00001 3.13241 D26 -0.00904 -0.00001 -0.00198 0.00185 -0.00013 -0.00918 D27 -3.12562 0.00011 -0.00118 0.00577 0.00458 -3.12103 D28 0.01486 -0.00002 0.00164 -0.00344 -0.00180 0.01306 D29 -3.13892 -0.00005 0.00233 -0.00476 -0.00243 -3.14135 D30 0.92477 -0.00016 0.00195 0.00460 0.00655 0.93132 D31 3.03821 0.00019 0.00340 0.00544 0.00885 3.04706 D32 -1.13032 0.00002 0.00219 0.00512 0.00731 -1.12300 D33 3.05430 -0.00018 0.00077 0.00388 0.00465 3.05895 D34 -1.11545 0.00017 0.00223 0.00472 0.00695 -1.10850 D35 0.99921 0.00000 0.00102 0.00440 0.00542 1.00463 D36 -1.14178 -0.00018 0.00067 0.00431 0.00498 -1.13680 D37 0.97166 0.00018 0.00213 0.00515 0.00728 0.97894 D38 3.08632 0.00001 0.00092 0.00483 0.00575 3.09207 D39 -1.05761 0.00005 -0.00265 0.00164 -0.00101 -1.05862 D40 1.07120 -0.00001 -0.00279 0.00333 0.00055 1.07175 D41 3.13524 0.00009 -0.00177 0.00169 -0.00008 3.13516 D42 3.11672 -0.00006 -0.00423 0.00245 -0.00178 3.11494 D43 -1.03765 -0.00012 -0.00437 0.00414 -0.00022 -1.03788 D44 1.02638 -0.00001 -0.00335 0.00250 -0.00085 1.02553 D45 1.00940 -0.00005 -0.00333 0.00294 -0.00039 1.00901 D46 3.13821 -0.00011 -0.00347 0.00463 0.00116 3.13937 D47 -1.08094 -0.00000 -0.00245 0.00299 0.00054 -1.08040 D48 -0.01267 0.00012 -0.00183 0.00708 0.00526 -0.00741 D49 -3.13994 0.00011 -0.00164 0.00754 0.00590 -3.13404 D50 2.06980 -0.00003 -0.00140 0.00593 0.00454 2.07433 D51 -1.05748 -0.00004 -0.00121 0.00639 0.00518 -1.05230 D52 -2.11106 -0.00007 -0.00173 0.00482 0.00309 -2.10797 D53 1.04484 -0.00008 -0.00154 0.00528 0.00374 1.04858 D54 1.00599 0.00030 -0.00097 0.00194 0.00097 1.00696 D55 3.10120 0.00030 -0.00096 0.00169 0.00072 3.10193 D56 -1.09189 0.00029 0.00013 0.00059 0.00072 -1.09117 D57 -1.13144 -0.00030 -0.00156 -0.00175 -0.00332 -1.13476 D58 0.96377 -0.00030 -0.00156 -0.00201 -0.00357 0.96020 D59 3.05386 -0.00032 -0.00046 -0.00311 -0.00357 3.05029 D60 3.08604 0.00002 -0.00237 0.00138 -0.00099 3.08505 D61 -1.10193 0.00002 -0.00236 0.00112 -0.00124 -1.10317 D62 0.98816 0.00000 -0.00127 0.00002 -0.00124 0.98692 D63 2.38249 -0.00007 -0.00199 -0.00855 -0.01054 2.37195 D64 -0.78641 -0.00020 -0.00291 -0.01277 -0.01568 -0.80209 D65 -1.75105 0.00004 -0.00250 -0.00471 -0.00721 -1.75826 D66 1.36324 -0.00009 -0.00341 -0.00894 -0.01235 1.35089 D67 0.32192 -0.00011 -0.00209 -0.00708 -0.00917 0.31274 D68 -2.84698 -0.00023 -0.00301 -0.01131 -0.01432 -2.86129 D69 -0.01375 0.00005 -0.00053 0.00341 0.00288 -0.01087 D70 3.14099 0.00007 -0.00128 0.00484 0.00357 -3.13863 D71 3.10317 -0.00000 -0.00081 0.00101 0.00020 3.10337 D72 -0.02528 0.00002 -0.00156 0.00244 0.00088 -0.02439 D73 2.85960 0.00002 0.00027 0.00131 0.00158 2.86118 D74 -0.28199 -0.00000 0.00076 -0.00021 0.00054 -0.28144 D75 -0.29582 -0.00001 0.00105 -0.00019 0.00086 -0.29496 D76 2.84578 -0.00003 0.00154 -0.00172 -0.00018 2.84561 D77 3.13158 -0.00002 0.00068 -0.00154 -0.00087 3.13072 D78 -0.02931 -0.00001 0.00009 -0.00070 -0.00061 -0.02992 D79 -0.01002 0.00000 0.00020 -0.00004 0.00016 -0.00986 D80 3.11227 0.00001 -0.00039 0.00081 0.00042 3.11269 D81 -3.13479 0.00002 -0.00069 0.00161 0.00092 -3.13388 D82 -0.00206 0.00001 -0.00059 0.00128 0.00069 -0.00137 D83 0.00681 -0.00000 -0.00022 0.00012 -0.00010 0.00671 D84 3.13954 -0.00001 -0.00012 -0.00020 -0.00032 3.13922 D85 0.00646 -0.00000 -0.00013 -0.00002 -0.00015 0.00631 D86 3.13822 0.00000 -0.00018 0.00028 0.00009 3.13831 D87 -3.11607 -0.00001 0.00045 -0.00086 -0.00041 -3.11648 D88 0.01568 -0.00000 0.00040 -0.00056 -0.00016 0.01552 D89 3.13816 0.00001 0.00017 0.00011 0.00029 3.13845 D90 0.00040 0.00000 0.00009 0.00000 0.00009 0.00049 D91 0.00638 0.00000 0.00022 -0.00018 0.00004 0.00642 D92 -3.13138 -0.00000 0.00014 -0.00029 -0.00016 -3.13154 D93 -3.14132 -0.00001 -0.00020 -0.00003 -0.00023 -3.14155 D94 0.00395 -0.00000 -0.00029 0.00021 -0.00009 0.00387 D95 -0.00356 -0.00000 -0.00011 0.00008 -0.00003 -0.00359 D96 -3.14147 0.00000 -0.00021 0.00032 0.00011 -3.14137 D97 -0.00011 0.00000 0.00018 -0.00014 0.00004 -0.00007 D98 -3.13281 0.00001 0.00008 0.00019 0.00026 -3.13254 D99 3.13779 -0.00001 0.00028 -0.00038 -0.00010 3.13769 D100 0.00509 0.00000 0.00017 -0.00005 0.00012 0.00522 D101 -3.12781 -0.00001 -0.00001 -0.00023 -0.00023 -3.12804 D102 0.01425 -0.00001 -0.00077 0.00081 0.00004 0.01429 D103 0.00026 0.00000 -0.00019 -0.00065 -0.00084 -0.00058 D104 -3.14087 0.00001 -0.00095 0.00039 -0.00057 -3.14143 D105 -0.01182 0.00002 -0.00052 0.00110 0.00058 -0.01124 D106 3.12836 0.00000 0.00014 0.00008 0.00022 3.12859 D107 -3.13955 0.00001 -0.00034 0.00154 0.00121 -3.13834 D108 0.00064 -0.00001 0.00032 0.00052 0.00085 0.00149 D109 3.14069 0.00000 -0.00003 0.00042 0.00038 3.14107 D110 -0.00084 0.00000 0.00020 0.00002 0.00022 -0.00062 D111 -0.00138 -0.00000 0.00074 -0.00063 0.00011 -0.00127 D112 3.14028 -0.00000 0.00097 -0.00103 -0.00005 3.14022 D113 -3.14101 -0.00000 -0.00009 0.00036 0.00027 -3.14074 D114 0.00072 -0.00000 0.00024 -0.00040 -0.00016 0.00056 D115 0.00052 -0.00000 -0.00032 0.00076 0.00044 0.00096 D116 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14093 D117 0.00037 -0.00000 0.00044 -0.00088 -0.00044 -0.00007 D118 -3.14052 -0.00000 0.00048 -0.00100 -0.00051 -3.14103 D119 -3.14137 -0.00000 0.00011 -0.00011 -0.00000 -3.14137 D120 0.00093 -0.00000 0.00015 -0.00023 -0.00007 0.00086 D121 3.13925 -0.00001 0.00019 -0.00075 -0.00056 3.13869 D122 -0.00096 0.00001 -0.00046 0.00025 -0.00021 -0.00117 D123 -0.00304 -0.00001 0.00015 -0.00064 -0.00049 -0.00353 D124 3.13994 0.00001 -0.00050 0.00036 -0.00014 3.13980 Item Value Threshold Converged? Maximum Force 0.000748 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.121811 0.000006 NO RMS Displacement 0.024348 0.000004 NO Predicted change in Energy=-1.335684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968747 7.965553 6.694232 2 9 0 -1.988223 10.825781 2.797273 3 9 0 2.386028 9.344337 -0.045422 4 8 0 1.086387 8.426546 4.479214 5 7 0 1.113349 11.213433 5.088179 6 7 0 2.128582 10.945659 5.937597 7 7 0 2.681976 12.649430 4.556293 8 7 0 -0.488830 7.380981 6.493659 9 7 0 3.766719 4.208342 11.978929 10 6 0 3.042003 11.831192 5.578667 11 6 0 1.460714 12.227232 4.274540 12 6 0 -0.106468 10.436951 5.115032 13 6 0 -0.051234 9.194660 4.182766 14 6 0 -1.351264 8.344112 4.380202 15 6 0 -1.372202 7.119435 3.455685 16 6 0 -1.475615 7.893556 5.810147 17 6 0 -2.186875 7.265578 8.050210 18 6 0 -0.865349 7.025186 7.771173 19 6 0 2.980658 4.687587 11.268029 20 6 0 0.122622 6.431071 8.682220 21 6 0 -0.111838 6.363663 10.063974 22 6 0 0.818912 5.790458 10.914926 23 6 0 2.015544 5.276464 10.393832 24 6 0 2.265179 5.345085 9.016128 25 6 0 1.324640 5.917684 8.173948 26 6 0 0.072167 9.646446 2.731302 27 6 0 1.186262 9.283377 1.972640 28 6 0 1.300207 9.710790 0.658452 29 6 0 0.338299 10.499352 0.046469 30 6 0 -0.777593 10.869329 0.790880 31 6 0 -0.889533 10.442283 2.104317 32 1 0 3.999634 11.891628 6.078625 33 1 0 0.802415 12.622964 3.513754 34 1 0 0.903565 7.979862 5.330514 35 1 0 -2.208312 8.981414 4.145698 36 1 0 -2.738989 7.052052 8.954222 37 1 0 -1.022181 6.778111 10.484492 38 1 0 0.629755 5.745858 11.982000 39 1 0 3.190424 4.947446 8.613041 40 1 0 1.513414 5.963461 7.107280 41 1 0 1.957407 8.666944 2.417205 42 1 0 0.460784 10.814359 -0.983644 43 1 0 -1.562440 11.484619 0.364918 44 1 0 -0.939542 11.085370 4.839115 45 1 0 -0.245391 10.113039 6.147895 46 1 0 -0.492563 6.496216 3.632792 47 1 0 -2.267682 6.520081 3.639016 48 1 0 -1.376133 7.428035 2.407542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932405 0.000000 3 F 8.717660 5.423068 0.000000 4 O 4.643590 4.247173 4.796221 0.000000 5 N 5.458171 3.875341 5.609553 2.852771 0.000000 6 N 5.952838 5.179198 6.198953 3.091760 1.350523 7 N 7.644616 5.313248 5.673359 4.514931 2.192164 8 N 2.555766 5.270493 7.408046 2.762699 4.385207 9 N 9.349393 12.696954 13.147994 9.012389 10.178119 10 C 7.233032 5.835253 6.184264 4.077358 2.083726 11 C 6.605826 4.005190 5.275354 3.824555 1.345533 12 C 4.098087 3.010680 5.834091 2.422580 1.446236 13 C 4.041046 2.886533 4.882644 1.404301 2.500293 14 C 2.848560 3.011654 5.878260 2.441053 3.848187 15 C 3.708512 3.814444 5.597520 2.966615 5.060021 16 C 1.736730 4.235342 7.162733 2.935867 4.271481 17 C 1.714632 6.348846 9.527431 4.981376 5.937227 18 C 2.543300 6.359642 8.777760 4.075546 5.353047 19 C 8.189023 11.581058 12.248799 7.978476 9.179545 20 C 3.982875 7.642103 9.475329 4.751424 6.063799 21 C 4.699270 8.731337 10.831603 6.072954 7.055486 22 C 6.073850 9.956444 11.628204 6.959805 7.965320 23 C 6.764716 10.224127 11.209945 6.765283 8.013209 24 C 6.296986 9.316846 9.905570 5.609684 7.154929 25 C 4.981616 7.998319 8.968084 4.472383 6.132827 26 C 5.270424 2.374951 3.627039 2.360507 3.015688 27 C 6.426056 3.624415 2.348558 2.650858 3.665653 28 C 7.596082 4.078178 1.344891 4.036486 4.681381 29 C 7.845345 3.617483 2.352806 4.950292 5.150675 30 C 6.934164 2.343744 3.610193 4.800564 4.707530 31 C 5.614681 1.354393 4.068926 3.688846 3.675545 32 H 8.021930 6.910696 6.826152 4.801241 3.125951 33 H 6.784436 3.395714 5.091655 4.315400 2.135948 34 H 4.105452 4.783200 5.741095 0.978602 3.249418 35 H 2.846974 2.295295 6.229379 3.357701 4.111400 36 H 2.448433 7.260351 10.607260 6.045530 6.863227 37 H 4.423257 8.741293 11.361359 6.574706 7.304297 38 H 6.770284 10.817514 12.676451 7.980375 8.812094 39 H 7.122231 9.756862 9.744161 5.798244 7.483414 40 H 4.926332 7.381042 7.959455 3.627103 5.639063 41 H 6.561395 4.513649 2.589808 2.251299 3.785649 42 H 8.878466 4.504787 2.597651 5.994652 6.119815 43 H 7.377109 2.555721 4.509942 5.770227 5.435309 44 H 4.158412 2.310029 6.160301 3.362033 2.071906 45 H 3.510960 3.843452 6.772919 2.720733 2.044514 46 H 4.202719 4.656202 5.470589 2.633569 5.191265 47 H 3.451844 4.396098 6.573319 3.948458 5.963136 48 H 4.604461 3.474366 4.882940 3.369400 5.264273 6 7 8 9 10 6 N 0.000000 7 N 2.262098 0.000000 8 N 4.457239 6.447012 0.000000 9 N 9.196337 11.292660 7.633055 0.000000 10 C 1.321869 1.358080 5.753987 9.979800 0.000000 11 C 2.203233 1.322542 5.675505 11.356842 2.087599 12 C 2.435333 3.603148 3.374280 10.045408 3.474440 13 C 3.301064 4.421018 2.970042 10.011008 4.297436 14 C 4.615501 5.902016 2.477522 10.051816 5.735576 15 C 5.749379 6.944677 3.174592 10.369603 6.796536 16 C 4.724596 6.440191 1.305245 8.894758 5.997285 17 C 6.052214 8.055994 2.306410 7.760593 7.368481 18 C 5.262673 7.385871 1.378549 6.862643 6.570553 19 C 8.264562 10.417656 6.487398 1.163162 9.132562 20 C 5.651401 7.889332 2.462926 5.393353 6.878672 21 C 6.560575 8.811970 3.731515 4.832770 7.743291 22 C 7.284581 9.536704 4.877249 3.510663 8.361116 23 C 7.211836 9.427706 5.090406 2.592302 8.197798 24 C 6.392374 8.568391 4.253504 3.510697 7.381679 25 C 5.561305 7.761842 2.872853 4.833578 6.682394 26 C 4.024565 4.377169 4.427457 11.346421 4.658382 27 C 4.401367 4.499193 5.183113 11.512626 4.789423 28 C 5.484567 5.073269 6.532863 12.826294 5.633691 29 C 6.173305 5.518530 7.209344 13.918134 6.299923 30 C 5.911038 5.414399 6.691311 13.791009 6.199790 31 C 4.904736 4.862032 5.366419 12.571820 5.427444 32 H 2.101328 2.151274 6.376872 9.690238 1.081974 33 H 3.232196 2.149498 6.166485 12.298461 3.147463 34 H 3.265757 5.056386 1.910583 8.162318 4.412170 35 H 5.087024 6.126815 3.321284 10.947270 6.143325 36 H 6.924842 8.947586 3.350490 7.717498 8.225230 37 H 6.926039 9.128895 4.071199 5.636543 8.131318 38 H 8.112903 10.344662 5.834959 3.493495 9.157122 39 H 6.653124 8.719879 4.893954 3.493936 7.524321 40 H 5.154501 7.250880 2.528809 5.647193 6.253280 41 H 4.197023 4.578307 4.924962 10.704172 4.602570 42 H 7.120560 6.244365 8.282506 14.919684 7.124646 43 H 6.705884 6.077786 7.453452 14.704740 6.964495 44 H 3.261835 3.954955 4.082053 10.973575 4.117753 45 H 2.524526 4.187596 2.764590 9.217561 3.752736 46 H 5.655092 6.985170 2.994558 9.645406 6.688913 47 H 6.648033 7.931547 3.471951 10.550463 7.756474 48 H 6.092454 6.953298 4.181611 11.332555 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.523409 0.000000 13 C 3.389823 1.554174 0.000000 14 C 4.795519 2.543514 1.566043 0.000000 15 C 5.897925 3.919365 2.565182 1.534602 0.000000 16 C 5.455352 2.970961 2.523907 1.504397 2.480615 17 C 7.223475 4.795932 4.820731 3.915411 4.668481 18 C 6.685678 4.389889 4.271542 3.670745 4.346173 19 C 10.395449 8.969108 8.927879 8.920644 9.267901 20 C 7.403621 5.368835 5.283251 4.933501 5.479508 21 C 8.388796 6.409659 6.527390 6.145211 6.769726 22 C 9.270312 7.488991 7.593927 7.343938 7.887169 23 C 9.277216 7.681100 7.628970 7.543846 7.937962 24 C 8.396057 6.838886 6.598969 6.600352 6.877310 25 C 7.418510 5.641702 5.344262 5.238370 5.565893 26 C 3.312114 2.517732 1.525151 2.537932 2.999452 27 C 3.747045 3.588386 2.534546 3.621824 3.664397 28 C 4.408439 4.729392 3.809668 4.769647 4.656329 29 C 4.703400 5.088422 4.354642 5.126492 5.096312 30 C 4.357729 4.397232 3.851882 4.425951 4.638582 31 C 3.663273 3.110888 2.565006 3.129723 3.619459 32 H 3.132645 4.461465 5.222781 6.640904 7.649199 33 H 1.081091 2.858114 3.595770 4.868022 5.917868 34 H 4.411989 2.665312 1.924760 2.473868 3.071552 35 H 4.900376 2.734218 2.167911 1.093471 2.154568 36 H 8.143673 5.755613 5.880612 4.951451 5.666265 37 H 8.626771 6.561764 6.818666 6.310548 7.045789 38 H 10.104634 8.348869 8.554883 8.274218 8.865246 39 H 8.649264 7.296590 6.940786 7.076807 7.220347 40 H 6.874738 5.158021 4.630503 4.616366 4.795540 41 H 4.046238 3.830245 2.725863 3.860684 3.815694 42 H 5.535754 6.136617 5.438509 6.177093 6.059698 43 H 4.997607 5.077504 4.701448 5.101949 5.351996 44 H 2.717318 1.091142 2.189674 2.809735 4.222524 45 H 3.300009 1.091340 2.177808 2.734372 4.180832 46 H 6.088651 4.227942 2.789057 2.170416 1.092489 47 H 6.846634 4.710768 3.515918 2.171697 1.093033 48 H 5.879258 4.242184 2.833327 2.175133 1.092636 16 17 18 19 20 16 C 0.000000 17 C 2.432720 0.000000 18 C 2.229823 1.371890 0.000000 19 C 7.741129 6.610885 5.699486 0.000000 20 C 3.597502 2.535668 1.469376 4.230191 0.000000 21 C 4.721811 3.028939 2.502464 3.717864 1.403124 22 C 5.978849 4.406510 3.774185 2.452377 2.424908 23 C 6.328311 5.206675 4.270352 1.429140 2.801051 24 C 5.546761 4.943893 3.764686 2.452604 2.425163 25 C 4.163298 3.763358 2.486933 3.718719 1.402410 26 C 3.866205 6.250007 5.757624 10.292002 6.764215 27 C 4.872747 7.237847 6.552215 10.523564 7.367866 28 C 6.127601 8.530937 7.905245 11.858314 8.747807 29 C 6.580307 8.994091 8.555095 12.910541 9.548488 30 C 5.876691 8.226236 7.969292 12.732204 9.098448 31 C 4.535712 6.864998 6.617431 11.492107 7.770656 32 H 6.784910 7.972476 7.086256 8.936802 7.185236 33 H 5.729760 7.629998 7.227875 11.306800 8.094115 34 H 2.428579 4.178250 3.161847 7.099822 3.773932 35 H 2.119121 4.264946 4.332949 9.802549 5.702415 36 H 3.491339 1.080584 2.216045 6.607478 2.940820 37 H 4.826937 2.742237 2.729055 4.583333 2.163144 38 H 6.865635 5.069706 4.647911 2.675152 3.408114 39 H 6.189321 5.882674 4.634116 2.675909 3.408421 40 H 3.787098 4.034447 2.688220 4.592656 2.152533 41 H 4.888336 7.132296 6.271228 9.758043 6.900433 42 H 7.644366 10.060540 9.631370 13.928051 10.618686 43 H 6.523327 8.789422 8.673240 13.627810 9.877008 44 H 3.379047 5.143713 5.008749 9.880817 6.128634 45 H 2.560006 3.936521 3.543193 8.127650 4.484989 46 H 2.767638 4.793348 4.188672 8.580865 5.087182 47 H 2.688422 4.474475 4.392765 9.439541 5.581700 48 H 3.435743 5.702929 5.402937 10.246947 6.527771 21 22 23 24 25 21 C 0.000000 22 C 1.385272 0.000000 23 C 2.411755 1.402731 0.000000 24 C 2.790285 2.428060 1.401818 0.000000 25 C 2.415484 2.790144 2.411721 1.386273 0.000000 26 C 8.036080 9.077332 9.032597 7.925279 6.715262 27 C 8.699395 9.607284 9.362668 8.141557 7.057143 28 C 10.082706 10.990719 10.721594 9.478466 8.418487 29 C 10.846979 11.854452 11.711517 10.523029 9.381922 30 C 10.331240 11.438534 11.458553 10.364866 9.134980 31 C 8.977532 10.108664 10.190251 9.149141 7.887647 32 H 7.958995 8.410177 8.143588 7.382038 6.872697 33 H 9.106047 10.072773 10.137960 9.240310 8.182353 34 H 5.103801 5.998859 5.846542 4.730729 3.537654 35 H 6.802486 8.072715 8.402785 7.546927 6.172114 36 H 2.933829 4.253780 5.275488 5.287653 4.290536 37 H 1.085047 2.133157 3.389828 3.875099 3.403897 38 H 2.147200 1.084627 2.159402 3.410517 3.874745 39 H 3.875024 3.410778 2.158660 1.084746 2.148328 40 H 3.397593 3.874329 3.394926 2.142718 1.084210 41 H 8.249845 9.043318 8.667486 7.394273 6.410844 42 H 11.924196 12.920674 12.748825 11.539682 10.420421 43 H 11.063459 12.222805 12.325675 11.277765 10.015335 44 H 7.090752 8.248863 8.563341 7.789003 6.553824 45 H 5.423221 6.522426 6.821457 6.104352 4.916390 46 H 6.443805 7.432868 7.313690 6.157155 4.925345 47 H 6.778806 7.937145 8.094451 7.130272 5.816637 48 H 7.832770 8.937307 8.939439 7.827596 6.544217 26 27 28 29 30 26 C 0.000000 27 C 1.395920 0.000000 28 C 2.410172 1.386634 0.000000 29 C 2.829594 2.430590 1.386226 0.000000 30 C 2.445971 2.787207 2.382646 1.391490 0.000000 31 C 1.396902 2.381034 2.724072 2.396991 1.385646 32 H 5.627646 5.619354 6.435932 7.192406 7.199113 33 H 3.163092 3.698001 4.108687 4.092334 3.603568 34 H 3.197597 3.613086 4.998160 5.881198 5.637693 35 H 2.764665 4.041844 5.000258 5.058956 4.106821 36 H 7.304671 8.314379 9.602281 10.035021 9.222734 37 H 8.338878 9.143589 10.514046 11.164715 10.524447 38 H 10.054894 10.630665 12.016360 12.850585 12.388371 39 H 8.148556 8.179969 9.462444 10.599266 10.583007 40 H 5.898369 6.123186 7.461590 8.474093 8.319445 41 H 2.147606 1.082725 2.148194 3.405821 3.869839 42 H 3.913550 3.407321 2.149180 1.084143 2.164610 43 H 3.413297 3.871123 3.380441 2.164478 1.084440 44 H 2.745348 3.997862 4.938005 4.994572 4.057228 45 H 3.462897 4.491183 5.717050 6.141443 5.436250 46 H 3.324989 3.652784 4.732252 5.438487 5.223200 47 H 4.009114 4.726769 5.638637 5.960883 5.408160 48 H 2.669034 3.193322 3.928496 4.236381 3.848941 31 32 33 34 35 31 C 0.000000 32 H 6.465266 0.000000 33 H 3.099123 4.163607 0.000000 34 H 4.437011 5.044524 4.986908 0.000000 35 H 2.835587 7.123493 4.767045 3.477165 0.000000 36 H 7.863546 8.780637 8.554256 5.221139 5.208259 37 H 9.147190 8.412987 9.278073 5.631713 6.814819 38 H 11.042339 9.163864 10.910343 7.021966 8.940418 39 H 9.444722 7.436380 9.519396 5.019985 8.085568 40 H 7.131875 6.510191 7.600522 2.755846 5.632962 41 H 3.369688 5.289165 4.264566 3.173332 4.521040 42 H 3.390767 7.972428 4.859461 6.935346 6.065799 43 H 2.136534 7.984282 4.099211 6.559089 4.580118 44 H 2.809836 5.155763 2.674918 3.644544 2.552888 45 H 4.107778 4.603087 3.786333 2.557080 3.023644 46 H 4.250325 7.434541 6.263240 2.651912 3.063180 47 H 4.431508 8.607232 6.832742 3.879295 2.513644 48 H 3.068292 7.892995 5.740824 3.747706 2.475216 36 37 38 39 40 36 H 0.000000 37 H 2.316074 0.000000 38 H 4.714023 2.457024 0.000000 39 H 6.301088 4.959809 4.306317 0.000000 40 H 4.762264 4.300983 4.958941 2.472239 0.000000 41 H 8.209544 8.804928 10.088642 7.330988 5.431644 42 H 11.097508 12.247801 13.922147 11.574453 9.492223 43 H 9.736943 11.173579 13.141373 11.547981 9.241402 44 H 6.036537 7.101380 9.055048 8.305014 6.115188 45 H 4.843877 5.525507 7.339954 6.675711 4.607908 46 H 5.802844 6.877917 8.457653 6.384823 4.047202 47 H 5.362512 6.962642 8.865660 7.550167 5.160946 48 H 6.697594 8.110783 9.925903 8.094133 5.708065 41 42 43 44 45 41 H 0.000000 42 H 4.291509 0.000000 43 H 4.953836 2.522162 0.000000 44 H 4.484055 5.994905 4.534957 0.000000 45 H 4.567445 7.200651 6.087583 1.772055 0.000000 46 H 3.491714 6.392708 6.058696 4.766061 4.412283 47 H 4.894203 6.874179 5.988633 4.903678 4.826331 48 H 3.556330 5.132406 4.545645 4.413531 4.741103 46 47 48 46 H 0.000000 47 H 1.775290 0.000000 48 H 1.774886 1.770811 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293867 0.0721879 0.0655019 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9272236993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.023573 0.006154 -0.006091 Rot= 1.000000 -0.000173 -0.000187 0.000606 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1441 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2956 930. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20988671 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000108994 0.000178727 0.000144123 2 9 -0.000060868 -0.000014735 -0.000034614 3 9 -0.000023884 0.000006073 0.000032977 4 8 -0.000201592 -0.000270479 0.000417452 5 7 0.000216741 0.000122882 0.000126151 6 7 0.000024093 -0.000248834 0.000124808 7 7 -0.000056588 0.000129074 -0.000144549 8 7 0.000058862 0.000017064 -0.000183004 9 7 0.000038423 -0.000057006 0.000086642 10 6 -0.000318056 -0.000063800 -0.000078645 11 6 0.000236545 0.000109901 -0.000067075 12 6 -0.000035717 0.000009784 0.000097756 13 6 -0.000015549 0.000003805 0.000185005 14 6 -0.000179558 0.000054884 0.000003376 15 6 0.000097627 0.000088996 -0.000015555 16 6 0.000495851 -0.000197890 -0.000060066 17 6 -0.000092334 -0.000191958 0.000021742 18 6 -0.000058698 0.000225869 -0.000028881 19 6 -0.000068977 0.000097925 -0.000187053 20 6 -0.000113218 0.000042149 0.000068792 21 6 -0.000013780 -0.000005345 0.000137854 22 6 -0.000124459 0.000042325 0.000070532 23 6 0.000034249 -0.000037096 0.000041527 24 6 0.000049535 -0.000015202 -0.000107937 25 6 0.000190942 -0.000090810 -0.000050405 26 6 0.000065853 -0.000006686 0.000085590 27 6 -0.000047652 -0.000029801 -0.000017670 28 6 0.000111688 -0.000073255 -0.000040764 29 6 -0.000106969 0.000078248 0.000047615 30 6 0.000023832 0.000012927 -0.000065279 31 6 0.000015142 -0.000189539 0.000004369 32 1 -0.000033419 -0.000008523 -0.000006311 33 1 0.000037126 0.000034830 0.000049516 34 1 -0.000104534 0.000323723 -0.000570424 35 1 -0.000014975 -0.000064935 -0.000052983 36 1 0.000006157 -0.000008092 0.000031366 37 1 0.000016583 -0.000012112 0.000013371 38 1 -0.000040370 0.000017268 0.000008346 39 1 0.000014421 -0.000005484 -0.000037991 40 1 0.000004021 0.000022913 -0.000000956 41 1 0.000025128 -0.000009001 -0.000006697 42 1 0.000003988 0.000000913 -0.000012030 43 1 0.000002517 -0.000001625 0.000013830 44 1 0.000022573 -0.000056898 0.000052621 45 1 -0.000001509 -0.000018410 -0.000064536 46 1 -0.000004631 -0.000009142 0.000017049 47 1 0.000027682 0.000048300 0.000008531 48 1 0.000006752 0.000018076 -0.000057519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570424 RMS 0.000118716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624409 RMS 0.000090605 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= -5.38D-06 DEPred=-1.34D-05 R= 4.03D-01 Trust test= 4.03D-01 RLast= 4.34D-02 DXMaxT set to 7.56D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00301 0.00339 0.00653 0.00801 Eigenvalues --- 0.00913 0.01163 0.01281 0.01554 0.01622 Eigenvalues --- 0.01789 0.01802 0.02032 0.02063 0.02068 Eigenvalues --- 0.02128 0.02137 0.02144 0.02173 0.02173 Eigenvalues --- 0.02182 0.02197 0.02203 0.02209 0.02217 Eigenvalues --- 0.02228 0.02235 0.02244 0.02254 0.02260 Eigenvalues --- 0.02285 0.02406 0.02480 0.02503 0.02918 Eigenvalues --- 0.03148 0.04442 0.04492 0.04997 0.05393 Eigenvalues --- 0.05533 0.05605 0.05820 0.05908 0.06105 Eigenvalues --- 0.06906 0.08046 0.08552 0.09605 0.12717 Eigenvalues --- 0.15640 0.15696 0.15897 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16020 0.16137 0.16973 0.18268 Eigenvalues --- 0.18989 0.19220 0.20637 0.21812 0.22032 Eigenvalues --- 0.22350 0.22853 0.23324 0.23361 0.23650 Eigenvalues --- 0.23974 0.24544 0.24579 0.24961 0.24989 Eigenvalues --- 0.25004 0.25127 0.25136 0.25622 0.25877 Eigenvalues --- 0.27172 0.27804 0.29116 0.29988 0.30600 Eigenvalues --- 0.30985 0.32418 0.33430 0.34371 0.34454 Eigenvalues --- 0.34535 0.34589 0.34681 0.34779 0.35320 Eigenvalues --- 0.35413 0.35446 0.35448 0.35483 0.35492 Eigenvalues --- 0.35670 0.35787 0.35850 0.35957 0.36093 Eigenvalues --- 0.38459 0.39386 0.40911 0.41608 0.42334 Eigenvalues --- 0.42889 0.43029 0.45360 0.45748 0.46287 Eigenvalues --- 0.46682 0.46740 0.46887 0.47328 0.47595 Eigenvalues --- 0.47795 0.47990 0.49269 0.50632 0.52076 Eigenvalues --- 0.52867 0.54113 0.55156 0.57611 0.59378 Eigenvalues --- 0.63123 0.63954 1.25756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.07884534D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71127 1.14799 -0.82995 -1.03343 0.41189 RFO-DIIS coefs: 0.87913 -0.06450 -0.14229 -0.06154 -0.01857 Iteration 1 RMS(Cart)= 0.00657003 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28194 0.00021 -0.00004 0.00050 0.00046 3.28240 R2 3.24019 -0.00001 0.00007 -0.00007 -0.00000 3.24018 R3 2.55943 0.00003 0.00003 0.00001 0.00004 2.55947 R4 2.54148 -0.00004 -0.00003 -0.00007 -0.00010 2.54138 R5 2.65374 -0.00031 0.00037 -0.00075 -0.00038 2.65336 R6 1.84929 -0.00062 0.00004 -0.00063 -0.00059 1.84870 R7 2.55212 -0.00010 -0.00024 0.00021 -0.00003 2.55209 R8 2.54269 0.00019 0.00017 0.00001 0.00018 2.54287 R9 2.73299 0.00013 -0.00010 0.00022 0.00011 2.73310 R10 2.49797 -0.00006 -0.00004 -0.00001 -0.00006 2.49792 R11 2.56640 0.00008 -0.00001 0.00008 0.00006 2.56646 R12 2.49924 -0.00022 -0.00034 0.00017 -0.00017 2.49907 R13 2.46656 -0.00013 -0.00014 0.00001 -0.00013 2.46643 R14 2.60508 0.00008 -0.00019 0.00031 0.00012 2.60520 R15 2.19806 0.00010 -0.00003 0.00007 0.00004 2.19809 R16 2.04463 -0.00003 -0.00010 0.00007 -0.00004 2.04460 R17 2.04297 -0.00004 0.00001 -0.00007 -0.00006 2.04290 R18 2.93696 0.00006 -0.00013 0.00027 0.00014 2.93710 R19 2.06196 -0.00006 0.00006 -0.00012 -0.00006 2.06190 R20 2.06233 -0.00006 0.00011 -0.00022 -0.00010 2.06223 R21 2.95939 -0.00029 -0.00043 0.00016 -0.00027 2.95913 R22 2.88212 -0.00007 -0.00004 -0.00005 -0.00009 2.88203 R23 2.89998 -0.00009 0.00010 -0.00024 -0.00014 2.89984 R24 2.84290 -0.00006 -0.00066 0.00074 0.00008 2.84298 R25 2.06636 -0.00002 0.00014 -0.00022 -0.00008 2.06628 R26 2.06451 0.00001 -0.00002 0.00003 0.00001 2.06451 R27 2.06553 -0.00005 0.00010 -0.00019 -0.00009 2.06545 R28 2.06478 0.00006 -0.00010 0.00020 0.00010 2.06489 R29 2.59250 0.00002 0.00011 -0.00012 -0.00002 2.59248 R30 2.04201 0.00002 -0.00006 0.00011 0.00004 2.04205 R31 2.77672 0.00002 0.00003 -0.00002 0.00001 2.77673 R32 2.70068 -0.00010 0.00015 -0.00028 -0.00014 2.70055 R33 2.65152 0.00010 -0.00018 0.00033 0.00014 2.65166 R34 2.65017 0.00018 -0.00027 0.00053 0.00026 2.65043 R35 2.61779 -0.00008 0.00015 -0.00027 -0.00012 2.61767 R36 2.05044 -0.00001 0.00002 -0.00003 -0.00001 2.05043 R37 2.65078 0.00016 -0.00026 0.00048 0.00023 2.65100 R38 2.04965 0.00002 -0.00004 0.00007 0.00003 2.04968 R39 2.64905 0.00009 -0.00014 0.00027 0.00013 2.64918 R40 2.61968 -0.00008 0.00015 -0.00029 -0.00013 2.61954 R41 2.04987 0.00003 -0.00007 0.00013 0.00006 2.04993 R42 2.04886 0.00000 -0.00000 0.00001 0.00001 2.04887 R43 2.63791 0.00003 -0.00004 0.00008 0.00004 2.63795 R44 2.63976 -0.00004 -0.00001 -0.00003 -0.00004 2.63972 R45 2.62036 0.00001 -0.00008 0.00012 0.00004 2.62040 R46 2.04605 0.00002 -0.00002 0.00005 0.00003 2.04608 R47 2.61959 0.00008 -0.00005 0.00016 0.00011 2.61969 R48 2.62953 -0.00006 0.00003 -0.00010 -0.00007 2.62946 R49 2.04873 0.00001 -0.00002 0.00004 0.00002 2.04875 R50 2.61849 0.00002 0.00002 -0.00000 0.00001 2.61851 R51 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 A1 1.56440 -0.00000 -0.00051 0.00059 0.00007 1.56448 A2 1.85664 -0.00040 0.00183 -0.00304 -0.00122 1.85542 A3 1.91309 0.00010 0.00047 -0.00033 0.00014 1.91323 A4 2.11287 -0.00025 -0.00051 -0.00007 -0.00058 2.11229 A5 2.25687 0.00015 0.00004 0.00039 0.00042 2.25729 A6 1.78835 -0.00022 -0.00097 0.00066 -0.00031 1.78805 A7 1.78528 -0.00014 -0.00073 0.00053 -0.00020 1.78508 A8 1.96076 -0.00009 -0.00019 0.00008 -0.00011 1.96065 A9 2.00959 0.00025 0.00109 -0.00074 0.00035 2.00994 A10 2.12180 -0.00014 -0.00054 0.00033 -0.00020 2.12160 A11 2.15177 -0.00011 -0.00054 0.00039 -0.00015 2.15162 A12 1.92847 0.00001 0.00015 -0.00013 0.00002 1.92848 A13 2.14616 0.00003 0.00018 -0.00013 0.00005 2.14621 A14 2.20850 -0.00004 -0.00032 0.00025 -0.00007 2.20843 A15 1.96930 0.00005 0.00038 -0.00034 0.00004 1.96934 A16 1.89674 0.00003 -0.00005 0.00078 0.00074 1.89748 A17 1.85906 -0.00003 -0.00049 0.00009 -0.00040 1.85866 A18 1.92885 0.00003 0.00013 0.00022 0.00034 1.92920 A19 1.91239 -0.00009 -0.00023 -0.00035 -0.00057 1.91182 A20 1.89495 -0.00000 0.00023 -0.00041 -0.00018 1.89478 A21 1.91705 -0.00003 -0.00053 0.00055 0.00001 1.91706 A22 1.92709 -0.00012 -0.00013 -0.00081 -0.00094 1.92615 A23 1.87275 -0.00001 0.00073 -0.00116 -0.00043 1.87231 A24 1.90604 0.00003 -0.00032 0.00064 0.00032 1.90636 A25 1.91448 0.00019 0.00041 0.00049 0.00090 1.91538 A26 1.92627 -0.00007 -0.00014 0.00028 0.00014 1.92641 A27 1.94852 -0.00008 0.00047 -0.00116 -0.00070 1.94782 A28 1.92956 -0.00029 -0.00139 0.00062 -0.00076 1.92879 A29 1.88291 0.00015 0.00032 0.00036 0.00067 1.88358 A30 1.90975 0.00023 -0.00024 0.00064 0.00040 1.91014 A31 1.90205 -0.00008 0.00051 -0.00054 -0.00002 1.90202 A32 1.88979 0.00007 0.00037 0.00008 0.00046 1.89025 A33 1.92474 -0.00000 0.00017 -0.00026 -0.00009 1.92465 A34 1.92594 -0.00004 0.00010 -0.00022 -0.00013 1.92582 A35 1.93111 0.00001 -0.00014 0.00024 0.00010 1.93121 A36 1.89615 0.00001 -0.00006 0.00010 0.00004 1.89619 A37 1.89603 0.00000 -0.00007 0.00012 0.00005 1.89607 A38 1.88896 0.00002 -0.00000 0.00004 0.00004 1.88900 A39 1.98197 0.00004 0.00054 -0.00060 -0.00007 1.98190 A40 2.14422 -0.00001 0.00009 -0.00025 -0.00017 2.14404 A41 2.15660 -0.00003 -0.00057 0.00088 0.00031 2.15691 A42 1.92831 -0.00007 0.00040 -0.00060 -0.00020 1.92810 A43 2.10515 0.00006 -0.00018 0.00043 0.00025 2.10540 A44 2.24942 0.00002 -0.00021 0.00022 0.00001 2.24942 A45 1.98927 0.00013 -0.00022 0.00050 0.00028 1.98955 A46 2.08897 -0.00006 0.00005 -0.00021 -0.00016 2.08881 A47 2.20487 -0.00006 0.00017 -0.00031 -0.00014 2.20473 A48 2.11490 0.00004 0.00013 -0.00007 0.00006 2.11496 A49 2.09393 -0.00009 0.00005 -0.00026 -0.00021 2.09373 A50 2.07435 0.00005 -0.00018 0.00033 0.00015 2.07450 A51 2.10893 -0.00004 0.00011 -0.00021 -0.00010 2.10883 A52 2.09844 0.00004 -0.00018 0.00032 0.00014 2.09858 A53 2.07566 -0.00000 0.00007 -0.00010 -0.00004 2.07562 A54 2.09047 -0.00004 0.00013 -0.00022 -0.00009 2.09037 A55 2.09923 -0.00003 0.00014 -0.00025 -0.00011 2.09912 A56 2.09345 0.00006 -0.00027 0.00047 0.00020 2.09365 A57 2.09421 -0.00002 0.00012 -0.00020 -0.00008 2.09413 A58 2.09565 -0.00007 0.00016 -0.00031 -0.00015 2.09550 A59 2.09332 0.00009 -0.00028 0.00051 0.00022 2.09355 A60 2.09031 -0.00006 0.00019 -0.00035 -0.00015 2.09016 A61 2.09342 0.00006 -0.00025 0.00044 0.00018 2.09360 A62 2.09945 0.00000 0.00006 -0.00009 -0.00003 2.09942 A63 2.10894 -0.00001 0.00004 -0.00007 -0.00003 2.10891 A64 2.08328 -0.00000 -0.00023 0.00025 0.00002 2.08329 A65 2.09093 0.00001 0.00019 -0.00017 0.00002 2.09094 A66 2.09990 -0.00003 -0.00002 -0.00003 -0.00005 2.09985 A67 2.14149 0.00004 -0.00004 0.00014 0.00010 2.14159 A68 2.04171 -0.00001 0.00006 -0.00009 -0.00003 2.04168 A69 2.09498 0.00002 -0.00004 0.00008 0.00005 2.09502 A70 2.08674 0.00001 0.00009 -0.00009 -0.00000 2.08674 A71 2.10147 -0.00003 -0.00005 0.00001 -0.00004 2.10142 A72 2.06961 -0.00000 -0.00002 0.00004 0.00002 2.06963 A73 2.07622 0.00004 -0.00004 0.00010 0.00007 2.07629 A74 2.13735 -0.00003 0.00006 -0.00015 -0.00009 2.13726 A75 2.06184 0.00001 -0.00003 0.00008 0.00005 2.06189 A76 2.10176 -0.00001 0.00000 -0.00007 -0.00007 2.10169 A77 2.11959 0.00000 0.00003 -0.00001 0.00002 2.11961 A78 2.08281 0.00001 0.00001 -0.00003 -0.00001 2.08280 A79 2.11895 0.00001 0.00002 0.00004 0.00006 2.11901 A80 2.08142 -0.00001 -0.00003 -0.00001 -0.00004 2.08138 A81 2.08306 0.00004 0.00003 0.00005 0.00008 2.08314 A82 2.05245 -0.00006 0.00003 -0.00016 -0.00012 2.05232 A83 2.14768 0.00002 -0.00007 0.00011 0.00004 2.14772 A84 3.14228 -0.00008 -0.00014 -0.00072 -0.00086 3.14142 A85 3.14137 0.00004 0.00071 0.00059 0.00131 3.14268 D1 0.00258 -0.00007 -0.00176 -0.00087 -0.00263 -0.00005 D2 3.11468 -0.00000 -0.00017 0.00025 0.00008 3.11476 D3 0.00471 0.00010 0.00100 0.00207 0.00307 0.00778 D4 -3.11214 0.00001 0.00065 0.00016 0.00081 -3.11133 D5 1.27938 -0.00005 -0.00139 0.00154 0.00015 1.27953 D6 -0.82367 0.00001 -0.00057 0.00092 0.00034 -0.82332 D7 -2.92370 0.00016 -0.00077 0.00176 0.00098 -2.92272 D8 0.00108 0.00002 0.00040 0.00014 0.00054 0.00161 D9 3.11640 0.00002 0.00018 -0.00033 -0.00015 3.11625 D10 -0.00185 -0.00002 0.00052 -0.00106 -0.00054 -0.00239 D11 -3.13302 0.00001 -0.00008 0.00026 0.00018 -3.13284 D12 -3.11436 -0.00001 0.00076 -0.00053 0.00024 -3.11412 D13 0.03766 0.00003 0.00016 0.00079 0.00096 0.03862 D14 -1.56051 0.00010 -0.00009 0.00107 0.00098 -1.55953 D15 2.57704 0.00000 -0.00048 0.00046 -0.00002 2.57703 D16 0.53846 0.00000 -0.00047 0.00050 0.00003 0.53850 D17 1.54910 0.00009 -0.00034 0.00048 0.00014 1.54924 D18 -0.59653 -0.00000 -0.00073 -0.00013 -0.00086 -0.59739 D19 -2.63511 -0.00001 -0.00072 -0.00009 -0.00081 -2.63592 D20 0.00001 -0.00002 -0.00121 0.00083 -0.00038 -0.00037 D21 3.13388 -0.00001 0.00043 -0.00070 -0.00027 3.13361 D22 -0.00107 0.00000 0.00152 -0.00144 0.00007 -0.00100 D23 -3.13479 -0.00000 -0.00015 0.00011 -0.00004 -3.13483 D24 0.00171 0.00001 -0.00116 0.00144 0.00028 0.00199 D25 3.13241 -0.00003 -0.00053 0.00006 -0.00047 3.13194 D26 -0.00918 0.00003 0.00200 -0.00059 0.00142 -0.00776 D27 -3.12103 -0.00004 0.00038 -0.00170 -0.00131 -3.12234 D28 0.01306 0.00005 -0.00122 0.00227 0.00104 0.01410 D29 -3.14135 0.00001 -0.00100 0.00082 -0.00019 -3.14154 D30 0.93132 -0.00000 -0.00332 -0.00134 -0.00466 0.92665 D31 3.04706 -0.00014 -0.00402 -0.00160 -0.00561 3.04144 D32 -1.12300 -0.00009 -0.00413 -0.00055 -0.00468 -1.12768 D33 3.05895 0.00010 -0.00302 -0.00041 -0.00343 3.05552 D34 -1.10850 -0.00004 -0.00371 -0.00067 -0.00438 -1.11288 D35 1.00463 0.00001 -0.00383 0.00038 -0.00345 1.00118 D36 -1.13680 0.00006 -0.00279 -0.00100 -0.00380 -1.14059 D37 0.97894 -0.00008 -0.00349 -0.00126 -0.00475 0.97419 D38 3.09207 -0.00002 -0.00361 -0.00021 -0.00382 3.08825 D39 -1.05862 -0.00004 -0.00118 0.00055 -0.00063 -1.05925 D40 1.07175 0.00000 -0.00215 0.00101 -0.00114 1.07060 D41 3.13516 0.00001 -0.00230 0.00168 -0.00062 3.13454 D42 3.11494 0.00005 -0.00024 -0.00003 -0.00026 3.11468 D43 -1.03788 0.00009 -0.00120 0.00043 -0.00077 -1.03865 D44 1.02553 0.00010 -0.00135 0.00110 -0.00025 1.02529 D45 1.00901 -0.00016 -0.00045 -0.00121 -0.00167 1.00734 D46 3.13937 -0.00012 -0.00142 -0.00076 -0.00218 3.13720 D47 -1.08040 -0.00012 -0.00156 -0.00009 -0.00165 -1.08206 D48 -0.00741 -0.00012 -0.00354 -0.00007 -0.00361 -0.01102 D49 -3.13404 -0.00018 -0.00336 -0.00175 -0.00512 -3.13916 D50 2.07433 -0.00006 -0.00353 0.00018 -0.00335 2.07099 D51 -1.05230 -0.00012 -0.00335 -0.00150 -0.00485 -1.05715 D52 -2.10797 0.00006 -0.00375 0.00146 -0.00229 -2.11026 D53 1.04858 -0.00000 -0.00357 -0.00022 -0.00379 1.04479 D54 1.00696 -0.00010 -0.00122 0.00167 0.00044 1.00740 D55 3.10193 -0.00011 -0.00113 0.00148 0.00034 3.10227 D56 -1.09117 -0.00011 -0.00116 0.00154 0.00037 -1.09079 D57 -1.13476 0.00016 0.00040 0.00121 0.00160 -1.13316 D58 0.96020 0.00015 0.00049 0.00102 0.00151 0.96171 D59 3.05029 0.00014 0.00046 0.00108 0.00154 3.05183 D60 3.08505 -0.00001 -0.00022 0.00105 0.00083 3.08588 D61 -1.10317 -0.00002 -0.00012 0.00086 0.00074 -1.10244 D62 0.98692 -0.00002 -0.00015 0.00092 0.00077 0.98769 D63 2.37195 0.00002 0.00080 -0.00179 -0.00099 2.37096 D64 -0.80209 0.00010 0.00257 -0.00058 0.00198 -0.80011 D65 -1.75826 -0.00011 0.00029 -0.00240 -0.00211 -1.76037 D66 1.35089 -0.00003 0.00206 -0.00119 0.00087 1.35176 D67 0.31274 -0.00004 0.00098 -0.00263 -0.00165 0.31110 D68 -2.86129 0.00004 0.00275 -0.00142 0.00133 -2.85996 D69 -0.01087 -0.00010 -0.00012 -0.00287 -0.00299 -0.01386 D70 -3.13863 -0.00006 -0.00036 -0.00131 -0.00167 -3.14030 D71 3.10337 -0.00001 0.00026 -0.00075 -0.00049 3.10288 D72 -0.02439 0.00003 0.00003 0.00081 0.00084 -0.02356 D73 2.86118 0.00004 -0.00019 0.00163 0.00144 2.86262 D74 -0.28144 0.00004 -0.00021 0.00164 0.00143 -0.28002 D75 -0.29496 -0.00000 0.00006 -0.00001 0.00005 -0.29491 D76 2.84561 -0.00000 0.00003 0.00000 0.00003 2.84564 D77 3.13072 -0.00001 -0.00004 -0.00015 -0.00019 3.13053 D78 -0.02992 -0.00000 -0.00017 0.00011 -0.00005 -0.02997 D79 -0.00986 -0.00001 -0.00002 -0.00015 -0.00018 -0.01004 D80 3.11269 -0.00000 -0.00014 0.00010 -0.00004 3.11265 D81 -3.13388 0.00001 0.00010 0.00005 0.00015 -3.13373 D82 -0.00137 0.00001 0.00021 0.00008 0.00030 -0.00107 D83 0.00671 0.00001 0.00008 0.00006 0.00014 0.00685 D84 3.13922 0.00001 0.00019 0.00009 0.00028 3.13950 D85 0.00631 0.00000 -0.00003 0.00014 0.00010 0.00641 D86 3.13831 0.00000 -0.00011 0.00022 0.00011 3.13842 D87 -3.11648 -0.00000 0.00009 -0.00012 -0.00004 -3.11652 D88 0.01552 -0.00000 0.00001 -0.00004 -0.00003 0.01549 D89 3.13845 0.00000 -0.00010 0.00015 0.00006 3.13851 D90 0.00049 0.00000 0.00004 -0.00003 0.00001 0.00051 D91 0.00642 0.00000 -0.00003 0.00007 0.00005 0.00647 D92 -3.13154 0.00000 0.00011 -0.00010 0.00001 -3.13153 D93 -3.14155 -0.00000 0.00015 -0.00024 -0.00009 3.14155 D94 0.00387 -0.00000 -0.00000 -0.00009 -0.00009 0.00377 D95 -0.00359 -0.00000 0.00002 -0.00007 -0.00005 -0.00364 D96 -3.14137 -0.00000 -0.00014 0.00009 -0.00005 -3.14142 D97 -0.00007 -0.00000 -0.00008 0.00005 -0.00003 -0.00010 D98 -3.13254 -0.00001 -0.00018 0.00001 -0.00017 -3.13271 D99 3.13769 -0.00000 0.00008 -0.00011 -0.00002 3.13766 D100 0.00522 -0.00001 -0.00003 -0.00014 -0.00017 0.00505 D101 -3.12804 -0.00002 0.00019 -0.00069 -0.00049 -3.12854 D102 0.01429 -0.00003 -0.00008 -0.00066 -0.00074 0.01355 D103 -0.00058 0.00004 0.00002 0.00090 0.00093 0.00035 D104 -3.14143 0.00003 -0.00025 0.00093 0.00068 -3.14075 D105 -0.01124 -0.00000 -0.00082 0.00162 0.00080 -0.01044 D106 3.12859 0.00001 0.00001 0.00035 0.00037 3.12895 D107 -3.13834 -0.00006 -0.00065 -0.00001 -0.00065 -3.13900 D108 0.00149 -0.00005 0.00019 -0.00128 -0.00109 0.00040 D109 3.14107 -0.00002 0.00003 -0.00035 -0.00032 3.14075 D110 -0.00062 -0.00001 -0.00025 0.00008 -0.00017 -0.00079 D111 -0.00127 -0.00000 0.00031 -0.00038 -0.00007 -0.00134 D112 3.14022 0.00000 0.00003 0.00005 0.00008 3.14030 D113 -3.14074 -0.00001 -0.00002 -0.00032 -0.00033 -3.14107 D114 0.00056 0.00001 -0.00014 0.00020 0.00006 0.00063 D115 0.00096 -0.00002 0.00027 -0.00075 -0.00048 0.00047 D116 -3.14093 0.00000 0.00014 -0.00023 -0.00009 -3.14102 D117 -0.00007 0.00002 -0.00005 0.00039 0.00034 0.00027 D118 -3.14103 0.00002 0.00004 0.00034 0.00038 -3.14065 D119 -3.14137 -0.00000 0.00007 -0.00013 -0.00006 -3.14143 D120 0.00086 0.00000 0.00016 -0.00018 -0.00002 0.00084 D121 3.13869 0.00003 0.00065 -0.00061 0.00003 3.13872 D122 -0.00117 0.00001 -0.00017 0.00063 0.00046 -0.00071 D123 -0.00353 0.00003 0.00055 -0.00056 -0.00001 -0.00354 D124 3.13980 0.00001 -0.00026 0.00068 0.00042 3.14022 Item Value Threshold Converged? Maximum Force 0.000624 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.033982 0.000006 NO RMS Displacement 0.006571 0.000004 NO Predicted change in Energy=-5.103305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969768 7.966992 6.694915 2 9 0 -1.994147 10.819514 2.791093 3 9 0 2.388893 9.346633 -0.042506 4 8 0 1.081898 8.426437 4.478760 5 7 0 1.113802 11.209713 5.093452 6 7 0 2.124339 10.936373 5.946660 7 7 0 2.690690 12.639604 4.569525 8 7 0 -0.489878 7.382681 6.491902 9 7 0 3.771292 4.214452 11.974973 10 6 0 3.042752 11.818622 5.592519 11 6 0 1.468985 12.222797 4.282141 12 6 0 -0.109103 10.437815 5.114637 13 6 0 -0.054598 9.195711 4.181961 14 6 0 -1.354695 8.345441 4.379033 15 6 0 -1.375143 7.121715 3.453366 16 6 0 -1.477585 7.893912 5.808845 17 6 0 -2.187133 7.265267 8.049547 18 6 0 -0.865310 7.027263 7.769911 19 6 0 2.985374 4.693881 11.264009 20 6 0 0.123867 6.434375 8.680460 21 6 0 -0.110116 6.365868 10.062317 22 6 0 0.821773 5.793608 10.912557 23 6 0 2.019111 5.281833 10.390579 24 6 0 2.268373 5.351676 9.012798 25 6 0 1.326666 5.923271 8.171357 26 6 0 0.070081 9.646512 2.730350 27 6 0 1.186142 9.285108 1.973750 28 6 0 1.301043 9.711103 0.659163 29 6 0 0.338000 10.496488 0.044755 30 6 0 -0.780190 10.864109 0.786810 31 6 0 -0.893092 10.438327 2.100583 32 1 0 3.998472 11.874482 6.096607 33 1 0 0.815485 12.622384 3.519281 34 1 0 0.897066 7.980214 5.329510 35 1 0 -2.212043 8.982524 4.145224 36 1 0 -2.738400 7.050999 8.953928 37 1 0 -1.020972 6.778561 10.483430 38 1 0 0.632922 5.748065 11.979664 39 1 0 3.194146 4.955807 8.609099 40 1 0 1.515060 5.970209 7.104669 41 1 0 1.958214 8.671240 2.420292 42 1 0 0.461302 10.810544 -0.985562 43 1 0 -1.566148 11.476555 0.358814 44 1 0 -0.939139 11.089135 4.836531 45 1 0 -0.252823 10.113319 6.146601 46 1 0 -0.495589 6.498360 3.630441 47 1 0 -2.270698 6.522275 3.635770 48 1 0 -1.378539 7.431238 2.405436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932397 0.000000 3 F 8.718457 5.423071 0.000000 4 O 4.640951 4.247010 4.795502 0.000000 5 N 5.454857 3.887474 5.610257 2.850525 0.000000 6 N 5.943655 5.189719 6.202206 3.088882 1.350505 7 N 7.641425 5.331346 5.674995 4.510790 2.192183 8 N 2.555873 5.269784 7.405600 2.759103 4.378770 9 N 9.348928 12.696881 13.140400 9.009266 10.166183 10 C 7.225007 5.849492 6.188034 4.073368 2.083432 11 C 6.605745 4.023147 5.274573 3.821106 1.345630 12 C 4.097029 3.016280 5.833248 2.422492 1.446295 13 C 4.040161 2.886711 4.882576 1.404100 2.500436 14 C 2.848682 3.008569 5.879358 2.439979 3.848107 15 C 3.710116 3.807294 5.598156 2.964925 5.059294 16 C 1.736971 4.234715 7.162287 2.933200 4.268678 17 C 1.714632 6.349901 9.526459 4.978494 5.932396 18 C 2.543118 6.359565 8.775145 4.071975 5.345391 19 C 8.188626 11.580558 12.240963 7.974635 9.167040 20 C 3.982697 7.641994 9.471099 4.747675 6.053962 21 C 4.699001 8.732425 10.827625 6.069840 7.046306 22 C 6.073540 9.957274 11.622962 6.956522 7.954964 23 C 6.764386 10.223714 11.203062 6.761398 8.001181 24 C 6.296870 9.315360 9.898118 5.605299 7.142192 25 C 4.981568 7.996764 8.961879 4.467776 6.120889 26 C 5.270601 2.375007 3.627058 2.359935 3.019470 27 C 6.426384 3.624457 2.348549 2.650143 3.666317 28 C 7.596844 4.078232 1.344840 4.035804 4.684422 29 C 7.846292 3.617406 2.352858 4.949636 5.157508 30 C 6.934929 2.343679 3.610206 4.800012 4.717395 31 C 5.614977 1.354412 4.068912 3.688362 3.685095 32 H 8.011417 6.924656 6.831506 4.797171 3.125629 33 H 6.788628 3.416816 5.088466 4.312488 2.136035 34 H 4.100842 4.781663 5.740314 0.978291 3.245361 35 H 2.847169 2.292527 6.232036 3.357161 4.113484 36 H 2.448615 7.261966 10.606360 6.042651 6.858399 37 H 4.423010 8.743478 11.358587 6.572185 7.296864 38 H 6.769903 10.819007 12.671452 7.977394 8.802316 39 H 7.122160 9.754518 9.735402 5.793665 7.469869 40 H 4.926329 7.378159 7.952731 3.621613 5.626580 41 H 6.561507 4.513727 2.589790 2.250588 3.781886 42 H 8.879626 4.504712 2.597691 5.993991 6.126949 43 H 7.377896 2.555556 4.509986 5.769691 5.447030 44 H 4.162309 2.317230 6.157687 3.361927 2.072465 45 H 3.505589 3.845823 6.772852 2.721902 2.044228 46 H 4.203504 4.650006 5.470231 2.631652 5.189161 47 H 3.454602 4.388191 6.574078 3.946691 5.962529 48 H 4.606373 3.465273 4.884127 3.367914 5.264415 6 7 8 9 10 6 N 0.000000 7 N 2.262355 0.000000 8 N 4.445239 6.437918 0.000000 9 N 9.178085 11.269053 7.632779 0.000000 10 C 1.321840 1.358115 5.741597 9.954391 0.000000 11 C 2.203406 1.322453 5.669824 11.340806 2.087388 12 C 2.434971 3.603313 3.372787 10.042506 3.474073 13 C 3.300278 4.421224 2.968564 10.009067 4.296850 14 C 4.612382 5.902650 2.477706 10.051822 5.733505 15 C 5.745825 6.944343 3.175609 10.370909 6.793725 16 C 4.716929 6.436772 1.305177 8.894395 5.990292 17 C 6.040525 8.049050 2.306668 7.760108 7.356747 18 C 5.248180 7.374685 1.378615 6.862400 6.555235 19 C 8.245259 10.394108 6.486913 1.163181 9.106648 20 C 5.634141 7.873579 2.462875 5.393106 6.858964 21 C 6.543771 8.796309 3.731755 4.832408 7.723484 22 C 7.266694 9.518118 4.877271 3.510288 8.338845 23 C 7.192587 9.405981 5.090017 2.592248 8.173055 24 C 6.372660 8.546047 4.252981 3.510915 7.356587 25 C 5.542270 7.742279 2.872330 4.833607 6.659619 26 C 4.028444 4.382779 4.425805 11.343249 4.663351 27 C 4.403511 4.500485 5.180924 11.507347 4.791783 28 C 5.489693 5.079190 6.530681 12.820408 5.640318 29 C 6.181988 5.531875 7.207418 13.913359 6.312004 30 C 5.921618 5.432157 6.689746 13.788000 6.214565 31 C 4.913781 4.876965 5.365001 12.569673 5.439641 32 H 2.101168 2.151205 6.362218 9.658305 1.081955 33 H 3.232321 2.149350 6.164004 12.285311 3.147231 34 H 3.259747 5.050207 1.905732 8.161147 4.405283 35 H 5.085952 6.131155 3.321482 10.947136 6.144183 36 H 6.912743 8.940387 3.350736 7.716787 8.212856 37 H 6.911054 9.116059 4.071771 5.636058 8.114005 38 H 8.095678 10.326562 5.835082 3.493044 9.135347 39 H 6.633267 8.695537 4.893289 3.494541 7.498060 40 H 5.135659 7.231175 2.527912 5.647400 6.230921 41 H 4.194484 4.572050 4.922555 10.697763 4.598398 42 H 7.130023 6.258964 8.280547 14.914421 7.138015 43 H 6.718297 6.099463 7.452042 14.702434 6.982166 44 H 3.261996 3.956123 4.084102 10.973002 4.118145 45 H 2.523548 4.187309 2.762574 9.217378 3.751784 46 H 5.650208 6.982058 2.994999 9.646436 6.683921 47 H 6.643857 7.931519 3.474062 10.553388 7.753252 48 H 6.090681 6.954782 4.182258 11.333337 6.996746 11 12 13 14 15 11 C 0.000000 12 C 2.523801 0.000000 13 C 3.390368 1.554246 0.000000 14 C 4.797546 2.543747 1.565902 0.000000 15 C 5.898895 3.919081 2.564399 1.534529 0.000000 16 C 5.454571 2.970878 2.523158 1.504441 2.480940 17 C 7.220640 4.795515 4.820014 3.915661 4.669562 18 C 6.678850 4.387960 4.269989 3.670851 4.347575 19 C 10.379330 8.965676 8.925431 8.920369 9.269014 20 C 7.393266 5.366274 5.281413 4.933618 5.481056 21 C 8.378998 6.407831 6.526077 6.145519 6.771251 22 C 9.258281 7.486726 7.592315 7.344100 7.888589 23 C 9.262431 7.677825 7.626641 7.543669 7.939209 24 C 8.380361 6.834973 6.596195 6.600078 6.878628 25 C 7.404748 5.637914 5.341539 5.238161 5.567358 26 C 3.316961 2.518549 1.525103 2.537899 2.997670 27 C 3.746824 3.587697 2.534487 3.622736 3.664657 28 C 4.411665 4.729469 3.809658 4.770263 4.655585 29 C 4.713248 5.089896 4.354609 5.126225 5.093386 30 C 4.372889 4.400247 3.851894 4.424683 4.633574 31 C 3.677355 3.114348 2.565015 3.128033 3.614182 32 H 3.132398 4.460991 5.221979 6.637815 7.645341 33 H 1.081058 2.858735 3.596983 4.872485 5.921196 34 H 4.407220 2.664273 1.923530 2.471280 3.069180 35 H 4.905923 2.734957 2.168263 1.093429 2.154456 36 H 8.140956 5.755335 5.879987 4.951755 5.667420 37 H 8.619488 6.560913 6.817991 6.311113 7.047339 38 H 10.093216 8.347032 8.553544 8.274453 8.866622 39 H 8.631795 7.292128 6.937627 7.076371 7.221574 40 H 6.860295 5.153410 4.627085 4.615876 4.797004 41 H 4.039726 3.828065 2.725795 3.862406 3.818316 42 H 5.546042 6.138137 5.438486 6.176849 6.056738 43 H 5.016115 5.081321 4.701435 5.100074 5.345780 44 H 2.718749 1.091109 2.189961 2.812446 4.224176 45 H 3.300111 1.091285 2.177410 2.731999 4.178853 46 H 6.087154 4.227472 2.788252 2.170291 1.092494 47 H 6.848283 4.710732 3.515207 2.171505 1.092987 48 H 5.881280 4.241550 2.832353 2.175183 1.092691 16 17 18 19 20 16 C 0.000000 17 C 2.432981 0.000000 18 C 2.229740 1.371881 0.000000 19 C 7.740608 6.610569 5.699224 0.000000 20 C 3.597369 2.535578 1.469383 4.229925 0.000000 21 C 4.721961 3.028889 2.502576 3.717749 1.403200 22 C 5.978812 4.406373 3.774172 2.452363 2.424853 23 C 6.327884 5.206432 4.270165 1.429067 2.800859 24 C 5.546212 4.943806 3.764615 2.452496 2.425199 25 C 4.162777 3.763320 2.486909 3.718496 1.402548 26 C 3.865748 6.249735 5.756092 10.288383 6.761991 27 C 4.872251 7.236992 6.549947 10.517867 7.364446 28 C 6.127168 8.530373 7.903090 11.852099 8.744364 29 C 6.579855 8.994096 8.553450 12.905444 9.545785 30 C 5.876162 8.226694 7.968208 12.728822 9.096679 31 C 4.535074 6.865350 6.616450 11.489541 7.769210 32 H 6.776057 7.957421 7.067662 8.904462 7.161259 33 H 5.732254 7.631365 7.224840 11.293821 8.087494 34 H 2.424083 4.173971 3.157474 7.097837 3.770453 35 H 2.119467 4.265363 4.333023 9.802178 5.702447 36 H 3.491661 1.080606 2.216060 6.607122 2.940677 37 H 4.827447 2.742372 2.729334 4.583230 2.163289 38 H 6.865704 5.069560 4.647910 2.675349 3.408065 39 H 6.188614 5.882591 4.634042 2.675956 3.408500 40 H 3.786253 4.034378 2.688135 4.592488 2.152669 41 H 4.887867 7.130860 6.268443 9.751194 6.896238 42 H 7.643952 10.060636 9.629716 13.922518 10.615870 43 H 6.522731 8.790218 8.672470 13.625135 9.875704 44 H 3.383012 5.148099 5.010885 9.879957 6.129646 45 H 2.557321 3.933720 3.540342 8.126752 4.482964 46 H 2.767188 4.793534 4.189469 8.581644 5.088272 47 H 2.689363 4.476656 4.395595 9.442423 5.584851 48 H 3.436142 5.704153 5.404091 10.247497 6.528927 21 22 23 24 25 21 C 0.000000 22 C 1.385209 0.000000 23 C 2.411740 1.402851 0.000000 24 C 2.790570 2.428381 1.401888 0.000000 25 C 2.415775 2.790324 2.411611 1.386202 0.000000 26 C 8.034478 9.075154 9.029299 7.921316 6.711638 27 C 8.696389 9.603417 9.357514 8.135804 7.052094 28 C 10.079746 10.986744 10.716087 9.472252 8.413167 29 C 10.845016 11.851592 11.707041 10.517662 9.377282 30 C 10.330451 11.437090 11.455578 10.360866 9.131389 31 C 8.977037 10.107674 10.187953 9.145906 7.884628 32 H 7.934241 8.382232 8.112896 7.351491 6.845440 33 H 9.100113 10.064430 10.126556 9.227828 8.171979 34 H 5.100979 5.996443 5.844199 4.728245 3.534355 35 H 6.802718 8.072795 8.402513 7.546553 6.171810 36 H 2.933566 4.253480 5.275208 5.287621 4.290565 37 H 1.085039 2.133071 3.389826 3.875377 3.404205 38 H 2.147092 1.084646 2.159649 3.410882 3.874943 39 H 3.875340 3.411156 2.158859 1.084778 2.148275 40 H 3.397856 3.874512 3.394868 2.142666 1.084213 41 H 8.245804 9.038298 8.661250 7.387614 6.405071 42 H 11.922135 12.917617 12.744018 11.533948 10.415539 43 H 11.063324 12.222093 12.323351 11.274269 10.012151 44 H 7.092628 8.249939 8.562911 7.787668 6.552945 45 H 5.421862 6.521426 6.820285 6.102849 4.914360 46 H 6.444780 7.433797 7.314583 6.158258 4.926587 47 H 6.781821 7.940149 8.097444 7.133435 5.819913 48 H 7.834012 8.938362 8.940161 7.828268 6.545070 26 27 28 29 30 26 C 0.000000 27 C 1.395941 0.000000 28 C 2.410240 1.386655 0.000000 29 C 2.829604 2.430598 1.386282 0.000000 30 C 2.445987 2.787209 2.382697 1.391452 0.000000 31 C 1.396882 2.381011 2.724109 2.396955 1.385654 32 H 5.632742 5.622456 6.443767 7.205749 7.214597 33 H 3.167626 3.696413 4.109939 4.101190 3.619960 34 H 3.196261 3.612124 4.997131 5.879866 5.636148 35 H 2.766015 4.044072 5.002522 5.060499 4.107252 36 H 7.304599 8.313613 9.601894 10.035386 9.223677 37 H 8.338212 9.141597 10.512268 11.164036 10.524929 38 H 10.053083 10.627090 12.012735 12.848211 12.387525 39 H 8.143843 8.173297 9.455060 10.592671 10.577882 40 H 5.893881 6.117440 7.455511 8.468474 8.314673 41 H 2.147636 1.082741 2.148200 3.405847 3.869857 42 H 3.913570 3.407327 2.149199 1.084154 2.164596 43 H 3.413281 3.871119 3.380505 2.164474 1.084436 44 H 2.745120 3.995854 4.936374 4.994340 4.059082 45 H 3.463083 4.491019 5.717365 6.142346 5.437754 46 H 3.322801 3.652233 4.730549 5.434799 5.217950 47 H 4.007479 4.727082 5.637920 5.957773 5.402751 48 H 2.666741 3.193865 3.927774 4.232620 3.842210 31 32 33 34 35 31 C 0.000000 32 H 6.477511 0.000000 33 H 3.114811 4.163336 0.000000 34 H 4.435421 5.037111 4.983306 0.000000 35 H 2.835411 7.123329 4.775596 3.474726 0.000000 36 H 7.864318 8.764457 8.556040 5.216939 5.208787 37 H 9.147807 8.390914 9.274816 5.629008 6.815347 38 H 11.041899 9.136206 10.902645 7.019744 8.940581 39 H 9.440568 7.404567 9.504771 5.017899 8.085017 40 H 7.127703 6.484132 7.589193 2.751949 5.632375 41 H 3.369682 5.285708 4.257364 3.172870 4.523642 42 H 3.390755 7.987531 4.868452 6.934032 6.067405 43 H 2.136511 8.002850 4.119910 6.557412 4.579768 44 H 2.812665 5.156021 2.676697 3.644183 2.556560 45 H 4.109238 4.601924 3.786753 2.557347 3.020389 46 H 4.245211 7.428408 6.263781 2.649946 3.063052 47 H 4.426066 8.602577 6.837356 3.876734 2.513128 48 H 3.061238 7.891731 5.744771 3.745659 2.475496 36 37 38 39 40 36 H 0.000000 37 H 2.315849 0.000000 38 H 4.713653 2.456828 0.000000 39 H 6.301098 4.960118 4.306768 0.000000 40 H 4.762330 4.301269 4.959142 2.472175 0.000000 41 H 8.208030 8.801817 10.083796 7.323476 5.425435 42 H 11.098006 12.247114 13.919599 11.567364 9.486364 43 H 9.738362 11.174803 13.141372 11.543299 9.236897 44 H 6.041261 7.104591 9.056641 8.302651 6.113178 45 H 4.841175 5.524378 7.339251 6.674236 4.605287 46 H 5.803027 6.878808 8.458488 6.385973 4.048693 47 H 5.364802 6.965483 8.868539 7.553300 5.164301 48 H 6.698996 8.112203 9.926978 8.094606 5.708793 41 42 43 44 45 41 H 0.000000 42 H 4.291528 0.000000 43 H 4.953849 2.522196 0.000000 44 H 4.480969 5.994633 4.537972 0.000000 45 H 4.566581 7.201656 6.089476 1.771871 0.000000 46 H 3.493854 6.388901 6.052443 4.767243 4.411115 47 H 4.896849 6.870938 5.981615 4.906230 4.824075 48 H 3.559740 5.128703 4.537449 4.414013 4.738894 46 47 48 46 H 0.000000 47 H 1.775278 0.000000 48 H 1.774965 1.770843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292376 0.0722889 0.0655489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2663983384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.001845 -0.000666 0.000819 Rot= 1.000000 0.000014 -0.000002 -0.000056 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2821 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2422 1733. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989165 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 -0.000121573 -0.000059504 -0.000014103 2 9 0.000010223 -0.000000937 0.000013747 3 9 0.000006946 -0.000005649 0.000005531 4 8 -0.000058270 -0.000104071 0.000197019 5 7 0.000071134 0.000061972 -0.000018557 6 7 0.000002650 -0.000082177 0.000068265 7 7 -0.000015373 0.000059530 -0.000068080 8 7 -0.000068177 -0.000062989 -0.000069740 9 7 0.000056316 -0.000005307 0.000042588 10 6 -0.000126427 -0.000053885 -0.000025655 11 6 0.000075632 0.000045821 -0.000010945 12 6 -0.000000578 -0.000035386 0.000034921 13 6 0.000029674 0.000020927 0.000006637 14 6 -0.000133442 0.000039932 0.000021325 15 6 0.000052675 0.000023890 -0.000005124 16 6 0.000258295 0.000062323 0.000006098 17 6 0.000015926 0.000066535 0.000033896 18 6 -0.000028179 -0.000011996 -0.000023289 19 6 -0.000095857 -0.000005633 -0.000078073 20 6 -0.000053299 0.000003117 0.000034609 21 6 -0.000009627 -0.000004157 0.000029408 22 6 -0.000019800 0.000004338 0.000041887 23 6 0.000027556 0.000008650 0.000014453 24 6 0.000034527 -0.000008901 -0.000029199 25 6 0.000076489 -0.000032915 -0.000019949 26 6 -0.000028573 0.000024501 0.000040455 27 6 -0.000005124 0.000012374 -0.000019036 28 6 0.000040646 -0.000018726 0.000010072 29 6 -0.000065685 0.000020682 0.000013521 30 6 0.000016777 0.000007299 -0.000042314 31 6 0.000046966 -0.000045545 0.000040305 32 1 -0.000010709 -0.000005455 -0.000004540 33 1 -0.000002047 0.000006057 0.000018914 34 1 0.000035461 0.000091215 -0.000205104 35 1 -0.000018922 -0.000058485 -0.000007632 36 1 0.000017961 0.000018479 0.000016119 37 1 0.000009230 -0.000005985 0.000001178 38 1 -0.000010989 0.000006815 -0.000003680 39 1 -0.000000516 -0.000000048 -0.000009296 40 1 -0.000009061 0.000011136 0.000005723 41 1 0.000010542 -0.000006065 -0.000013050 42 1 0.000002636 0.000002523 -0.000006718 43 1 0.000002509 0.000000119 0.000008349 44 1 0.000007794 -0.000010657 -0.000006731 45 1 -0.000016079 0.000011811 -0.000018103 46 1 -0.000011544 -0.000007460 -0.000001800 47 1 0.000002762 0.000016201 0.000003107 48 1 -0.000001479 0.000005690 -0.000007408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258295 RMS 0.000050225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226614 RMS 0.000028719 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= -4.94D-06 DEPred=-5.10D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.2714D-01 5.7118D-02 Trust test= 9.67D-01 RLast= 1.90D-02 DXMaxT set to 7.56D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00247 0.00311 0.00331 0.00628 0.00804 Eigenvalues --- 0.00931 0.01160 0.01275 0.01555 0.01601 Eigenvalues --- 0.01791 0.01864 0.02052 0.02067 0.02076 Eigenvalues --- 0.02129 0.02138 0.02151 0.02173 0.02174 Eigenvalues --- 0.02175 0.02197 0.02204 0.02210 0.02225 Eigenvalues --- 0.02229 0.02235 0.02245 0.02255 0.02260 Eigenvalues --- 0.02355 0.02479 0.02487 0.02643 0.02970 Eigenvalues --- 0.03377 0.04471 0.04627 0.05019 0.05410 Eigenvalues --- 0.05555 0.05610 0.05851 0.05942 0.06150 Eigenvalues --- 0.06908 0.08212 0.08538 0.09602 0.12725 Eigenvalues --- 0.15689 0.15763 0.15932 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16146 0.17058 0.18199 Eigenvalues --- 0.18913 0.19238 0.21189 0.21860 0.22035 Eigenvalues --- 0.22389 0.22885 0.23273 0.23420 0.23657 Eigenvalues --- 0.23947 0.24274 0.24601 0.24942 0.24982 Eigenvalues --- 0.25009 0.25010 0.25122 0.25819 0.26169 Eigenvalues --- 0.27522 0.27772 0.29094 0.29970 0.30385 Eigenvalues --- 0.30779 0.32370 0.33383 0.34396 0.34457 Eigenvalues --- 0.34530 0.34592 0.34672 0.34793 0.35327 Eigenvalues --- 0.35414 0.35434 0.35449 0.35485 0.35491 Eigenvalues --- 0.35669 0.35799 0.35856 0.35942 0.36100 Eigenvalues --- 0.38622 0.39631 0.40922 0.41622 0.42341 Eigenvalues --- 0.42871 0.42967 0.45366 0.45863 0.46518 Eigenvalues --- 0.46624 0.46754 0.46900 0.47332 0.47641 Eigenvalues --- 0.47694 0.48001 0.48865 0.50710 0.52082 Eigenvalues --- 0.52363 0.53934 0.54356 0.56735 0.59362 Eigenvalues --- 0.63035 0.63805 1.25860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.13037003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28430 -0.06449 0.14056 0.11410 -0.31702 RFO-DIIS coefs: 0.05149 -0.05803 -0.09172 -0.04825 -0.01094 Iteration 1 RMS(Cart)= 0.00303988 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28240 0.00009 -0.00021 0.00042 0.00021 3.28261 R2 3.24018 0.00001 0.00003 0.00001 0.00004 3.24022 R3 2.55947 -0.00000 0.00015 -0.00006 0.00009 2.55955 R4 2.54138 0.00000 -0.00016 0.00004 -0.00013 2.54125 R5 2.65336 -0.00001 -0.00016 0.00003 -0.00013 2.65324 R6 1.84870 -0.00023 -0.00006 -0.00042 -0.00047 1.84823 R7 2.55209 -0.00004 -0.00004 -0.00012 -0.00015 2.55193 R8 2.54287 0.00005 0.00012 0.00012 0.00024 2.54311 R9 2.73310 0.00001 -0.00018 0.00015 -0.00002 2.73308 R10 2.49792 -0.00003 0.00005 -0.00008 -0.00003 2.49788 R11 2.56646 0.00005 -0.00008 0.00017 0.00009 2.56655 R12 2.49907 -0.00008 -0.00007 -0.00016 -0.00023 2.49884 R13 2.46643 -0.00005 0.00006 -0.00008 -0.00002 2.46641 R14 2.60520 0.00003 -0.00011 0.00012 0.00001 2.60521 R15 2.19809 0.00007 -0.00005 0.00010 0.00005 2.19815 R16 2.04460 -0.00001 0.00001 -0.00006 -0.00004 2.04455 R17 2.04290 -0.00001 0.00003 -0.00007 -0.00004 2.04286 R18 2.93710 -0.00002 0.00003 0.00005 0.00008 2.93717 R19 2.06190 -0.00001 0.00004 -0.00010 -0.00006 2.06183 R20 2.06223 -0.00002 0.00009 -0.00015 -0.00006 2.06217 R21 2.95913 0.00001 -0.00001 0.00021 0.00020 2.95932 R22 2.88203 -0.00005 0.00028 -0.00018 0.00010 2.88212 R23 2.89984 -0.00002 0.00004 -0.00009 -0.00005 2.89979 R24 2.84298 -0.00002 -0.00009 0.00004 -0.00005 2.84293 R25 2.06628 -0.00002 0.00005 -0.00014 -0.00009 2.06619 R26 2.06451 -0.00000 0.00001 -0.00001 0.00001 2.06452 R27 2.06545 -0.00001 0.00000 -0.00009 -0.00009 2.06536 R28 2.06489 0.00001 -0.00001 0.00006 0.00005 2.06494 R29 2.59248 -0.00000 0.00006 -0.00002 0.00004 2.59252 R30 2.04205 0.00000 0.00000 0.00002 0.00002 2.04207 R31 2.77673 0.00003 -0.00003 0.00012 0.00010 2.77683 R32 2.70055 -0.00004 0.00007 -0.00024 -0.00017 2.70038 R33 2.65166 0.00003 -0.00003 0.00018 0.00016 2.65182 R34 2.65043 0.00007 -0.00008 0.00034 0.00026 2.65069 R35 2.61767 -0.00001 -0.00004 -0.00006 -0.00010 2.61757 R36 2.05043 -0.00001 0.00002 -0.00005 -0.00003 2.05039 R37 2.65100 0.00004 -0.00001 0.00023 0.00022 2.65123 R38 2.04968 -0.00000 0.00002 0.00000 0.00002 2.04971 R39 2.64918 0.00003 -0.00004 0.00016 0.00011 2.64929 R40 2.61954 -0.00001 -0.00001 -0.00008 -0.00009 2.61945 R41 2.04993 0.00000 0.00002 0.00003 0.00005 2.04998 R42 2.04887 -0.00001 0.00000 -0.00003 -0.00002 2.04884 R43 2.63795 0.00003 -0.00004 0.00009 0.00005 2.63800 R44 2.63972 -0.00007 0.00005 -0.00019 -0.00013 2.63959 R45 2.62040 -0.00001 0.00006 0.00001 0.00007 2.62047 R46 2.04608 0.00001 -0.00003 0.00004 0.00001 2.04610 R47 2.61969 0.00004 -0.00004 0.00016 0.00012 2.61981 R48 2.62946 -0.00003 0.00003 -0.00010 -0.00008 2.62939 R49 2.04875 0.00001 -0.00001 0.00004 0.00003 2.04879 R50 2.61851 0.00002 -0.00007 0.00006 -0.00001 2.61850 R51 2.04929 -0.00001 0.00001 -0.00003 -0.00001 2.04927 A1 1.56448 -0.00002 0.00002 -0.00003 -0.00001 1.56446 A2 1.85542 -0.00000 0.00063 -0.00035 0.00028 1.85571 A3 1.91323 0.00006 -0.00015 0.00039 0.00023 1.91346 A4 2.11229 -0.00009 0.00048 -0.00067 -0.00019 2.11210 A5 2.25729 0.00003 -0.00028 0.00027 -0.00001 2.25728 A6 1.78805 -0.00010 0.00024 -0.00064 -0.00040 1.78765 A7 1.78508 -0.00006 0.00021 -0.00046 -0.00025 1.78483 A8 1.96065 -0.00000 -0.00009 -0.00005 -0.00014 1.96050 A9 2.00994 0.00010 -0.00026 0.00069 0.00043 2.01037 A10 2.12160 -0.00005 0.00011 -0.00039 -0.00029 2.12131 A11 2.15162 -0.00005 0.00015 -0.00029 -0.00014 2.15148 A12 1.92848 -0.00000 -0.00004 0.00002 -0.00001 1.92847 A13 2.14621 -0.00000 0.00005 -0.00007 -0.00002 2.14619 A14 2.20843 0.00000 -0.00001 0.00004 0.00004 2.20847 A15 1.96934 -0.00002 0.00021 -0.00015 0.00007 1.96941 A16 1.89748 0.00000 -0.00027 0.00030 0.00004 1.89752 A17 1.85866 0.00002 0.00032 0.00006 0.00037 1.85904 A18 1.92920 0.00001 -0.00026 0.00015 -0.00011 1.92908 A19 1.91182 -0.00000 -0.00000 -0.00016 -0.00016 1.91165 A20 1.89478 -0.00000 0.00002 -0.00021 -0.00019 1.89459 A21 1.91706 0.00002 0.00007 0.00019 0.00025 1.91731 A22 1.92615 -0.00002 0.00011 -0.00029 -0.00018 1.92598 A23 1.87231 -0.00000 0.00012 -0.00003 0.00009 1.87240 A24 1.90636 0.00000 -0.00014 0.00014 0.00000 1.90637 A25 1.91538 -0.00002 0.00002 -0.00009 -0.00007 1.91531 A26 1.92641 0.00002 -0.00017 0.00008 -0.00009 1.92632 A27 1.94782 -0.00003 0.00013 -0.00054 -0.00041 1.94742 A28 1.92879 -0.00005 0.00014 -0.00064 -0.00050 1.92829 A29 1.88358 0.00005 -0.00024 0.00085 0.00061 1.88420 A30 1.91014 0.00006 -0.00027 0.00052 0.00026 1.91040 A31 1.90202 -0.00002 0.00013 -0.00022 -0.00010 1.90193 A32 1.89025 -0.00000 0.00011 0.00004 0.00015 1.89040 A33 1.92465 0.00002 -0.00014 0.00018 0.00004 1.92469 A34 1.92582 -0.00002 0.00007 -0.00022 -0.00015 1.92566 A35 1.93121 -0.00000 0.00011 -0.00004 0.00007 1.93128 A36 1.89619 -0.00000 -0.00002 0.00002 0.00000 1.89619 A37 1.89607 -0.00000 -0.00010 0.00011 0.00002 1.89609 A38 1.88900 0.00001 0.00008 -0.00006 0.00003 1.88902 A39 1.98190 0.00000 0.00009 -0.00003 0.00006 1.98196 A40 2.14404 -0.00007 0.00044 -0.00036 0.00008 2.14412 A41 2.15691 0.00006 -0.00051 0.00038 -0.00014 2.15677 A42 1.92810 0.00000 -0.00009 0.00000 -0.00009 1.92802 A43 2.10540 0.00001 -0.00006 0.00011 0.00005 2.10545 A44 2.24942 -0.00002 0.00014 -0.00013 0.00001 2.24943 A45 1.98955 0.00001 0.00008 0.00012 0.00020 1.98974 A46 2.08881 0.00000 -0.00012 0.00002 -0.00010 2.08871 A47 2.20473 -0.00002 0.00003 -0.00013 -0.00009 2.20464 A48 2.11496 0.00002 0.00004 0.00001 0.00005 2.11501 A49 2.09373 -0.00002 -0.00003 -0.00012 -0.00015 2.09358 A50 2.07450 0.00000 -0.00001 0.00011 0.00009 2.07459 A51 2.10883 -0.00000 0.00001 -0.00007 -0.00006 2.10878 A52 2.09858 0.00001 -0.00003 0.00014 0.00011 2.09868 A53 2.07562 -0.00000 0.00002 -0.00007 -0.00005 2.07557 A54 2.09037 -0.00001 0.00005 -0.00014 -0.00009 2.09028 A55 2.09912 -0.00001 0.00007 -0.00015 -0.00008 2.09904 A56 2.09365 0.00002 -0.00012 0.00029 0.00018 2.09383 A57 2.09413 -0.00001 0.00003 -0.00012 -0.00009 2.09405 A58 2.09550 -0.00002 0.00009 -0.00020 -0.00011 2.09538 A59 2.09355 0.00003 -0.00012 0.00032 0.00020 2.09375 A60 2.09016 -0.00002 0.00011 -0.00025 -0.00014 2.09002 A61 2.09360 0.00002 -0.00011 0.00027 0.00016 2.09376 A62 2.09942 0.00000 0.00001 -0.00003 -0.00002 2.09940 A63 2.10891 0.00000 -0.00004 0.00003 -0.00001 2.10890 A64 2.08329 -0.00001 -0.00001 -0.00001 -0.00002 2.08327 A65 2.09094 0.00001 0.00005 -0.00002 0.00003 2.09098 A66 2.09985 0.00005 -0.00006 0.00028 0.00022 2.10007 A67 2.14159 -0.00005 0.00008 -0.00022 -0.00014 2.14144 A68 2.04168 -0.00000 -0.00002 -0.00005 -0.00007 2.04161 A69 2.09502 0.00000 0.00003 0.00002 0.00005 2.09508 A70 2.08674 0.00002 -0.00014 0.00012 -0.00002 2.08672 A71 2.10142 -0.00002 0.00011 -0.00014 -0.00003 2.10139 A72 2.06963 -0.00001 0.00008 -0.00004 0.00003 2.06966 A73 2.07629 0.00002 -0.00003 0.00012 0.00009 2.07638 A74 2.13726 -0.00001 -0.00005 -0.00007 -0.00012 2.13715 A75 2.06189 -0.00000 0.00003 0.00005 0.00007 2.06196 A76 2.10169 -0.00000 -0.00008 -0.00002 -0.00010 2.10159 A77 2.11961 0.00000 0.00005 -0.00002 0.00003 2.11964 A78 2.08280 -0.00001 0.00000 -0.00007 -0.00007 2.08273 A79 2.11901 0.00001 0.00004 0.00004 0.00008 2.11908 A80 2.08138 -0.00000 -0.00004 0.00004 -0.00001 2.08137 A81 2.08314 -0.00003 0.00007 -0.00018 -0.00011 2.08303 A82 2.05232 0.00001 -0.00007 0.00005 -0.00002 2.05230 A83 2.14772 0.00002 0.00001 0.00013 0.00013 2.14785 A84 3.14142 0.00000 0.00073 -0.00052 0.00021 3.14163 A85 3.14268 -0.00005 0.00012 -0.00151 -0.00139 3.14129 D1 -0.00005 0.00006 -0.00067 0.00275 0.00208 0.00203 D2 3.11476 0.00005 -0.00023 0.00243 0.00221 3.11697 D3 0.00778 -0.00006 0.00043 -0.00247 -0.00205 0.00574 D4 -3.11133 -0.00003 0.00050 -0.00149 -0.00099 -3.11232 D5 1.27953 0.00001 0.00042 0.00039 0.00081 1.28034 D6 -0.82332 0.00001 0.00047 0.00028 0.00075 -0.82257 D7 -2.92272 0.00000 0.00055 0.00036 0.00091 -2.92181 D8 0.00161 -0.00000 -0.00021 0.00003 -0.00017 0.00144 D9 3.11625 -0.00000 0.00130 -0.00047 0.00083 3.11708 D10 -0.00239 0.00000 0.00044 0.00010 0.00054 -0.00185 D11 -3.13284 0.00001 -0.00038 0.00053 0.00015 -3.13269 D12 -3.11412 0.00001 -0.00125 0.00068 -0.00057 -3.11469 D13 0.03862 0.00001 -0.00207 0.00111 -0.00095 0.03766 D14 -1.55953 0.00001 0.00204 0.00094 0.00297 -1.55656 D15 2.57703 0.00002 0.00242 0.00063 0.00305 2.58007 D16 0.53850 0.00001 0.00237 0.00069 0.00305 0.54155 D17 1.54924 0.00001 0.00388 0.00031 0.00419 1.55343 D18 -0.59739 0.00002 0.00426 0.00001 0.00427 -0.59312 D19 -2.63592 0.00001 0.00421 0.00007 0.00427 -2.63165 D20 -0.00037 0.00000 -0.00008 -0.00016 -0.00024 -0.00062 D21 3.13361 0.00000 0.00017 0.00009 0.00026 3.13387 D22 -0.00100 -0.00000 0.00033 0.00022 0.00055 -0.00044 D23 -3.13483 -0.00000 0.00008 -0.00004 0.00004 -3.13479 D24 0.00199 0.00000 -0.00045 -0.00018 -0.00063 0.00136 D25 3.13194 -0.00001 0.00041 -0.00063 -0.00023 3.13171 D26 -0.00776 -0.00005 0.00072 -0.00222 -0.00150 -0.00926 D27 -3.12234 -0.00003 0.00025 -0.00189 -0.00164 -3.12398 D28 0.01410 0.00000 -0.00038 0.00026 -0.00012 0.01398 D29 -3.14154 0.00001 -0.00065 0.00096 0.00031 -3.14123 D30 0.92665 0.00001 0.00126 -0.00042 0.00084 0.92749 D31 3.04144 -0.00000 0.00135 -0.00057 0.00078 3.04222 D32 -1.12768 0.00001 0.00106 -0.00044 0.00062 -1.12706 D33 3.05552 0.00001 0.00087 -0.00002 0.00084 3.05636 D34 -1.11288 -0.00001 0.00096 -0.00017 0.00079 -1.11209 D35 1.00118 0.00001 0.00067 -0.00004 0.00063 1.00181 D36 -1.14059 0.00000 0.00073 -0.00029 0.00044 -1.14016 D37 0.97419 -0.00001 0.00082 -0.00044 0.00038 0.97457 D38 3.08825 0.00000 0.00053 -0.00031 0.00022 3.08848 D39 -1.05925 -0.00001 0.00038 0.00041 0.00079 -1.05847 D40 1.07060 0.00001 0.00023 0.00026 0.00049 1.07109 D41 3.13454 0.00001 0.00030 0.00045 0.00075 3.13529 D42 3.11468 -0.00002 0.00031 0.00027 0.00058 3.11526 D43 -1.03865 -0.00000 0.00016 0.00012 0.00028 -1.03837 D44 1.02529 -0.00000 0.00023 0.00031 0.00055 1.02583 D45 1.00734 -0.00001 0.00048 0.00024 0.00073 1.00806 D46 3.13720 0.00001 0.00034 0.00009 0.00043 3.13763 D47 -1.08206 0.00001 0.00041 0.00029 0.00069 -1.08136 D48 -0.01102 -0.00001 -0.00070 0.00050 -0.00020 -0.01122 D49 -3.13916 -0.00001 -0.00094 -0.00000 -0.00094 -3.14010 D50 2.07099 0.00001 -0.00054 0.00066 0.00012 2.07111 D51 -1.05715 0.00001 -0.00078 0.00015 -0.00063 -1.05777 D52 -2.11026 0.00001 -0.00081 0.00082 0.00002 -2.11024 D53 1.04479 0.00001 -0.00105 0.00032 -0.00073 1.04407 D54 1.00740 -0.00002 -0.00044 0.00081 0.00037 1.00777 D55 3.10227 -0.00002 -0.00052 0.00081 0.00030 3.10257 D56 -1.09079 -0.00002 -0.00030 0.00058 0.00028 -1.09052 D57 -1.13316 0.00003 -0.00053 0.00161 0.00109 -1.13207 D58 0.96171 0.00003 -0.00060 0.00162 0.00102 0.96273 D59 3.05183 0.00002 -0.00038 0.00138 0.00100 3.05283 D60 3.08588 0.00001 -0.00058 0.00139 0.00082 3.08670 D61 -1.10244 0.00001 -0.00065 0.00140 0.00075 -1.10169 D62 0.98769 -0.00000 -0.00044 0.00116 0.00072 0.98841 D63 2.37096 0.00001 -0.00300 -0.00026 -0.00326 2.36769 D64 -0.80011 -0.00000 -0.00250 -0.00062 -0.00312 -0.80322 D65 -1.76037 -0.00002 -0.00292 -0.00101 -0.00393 -1.76430 D66 1.35176 -0.00004 -0.00242 -0.00136 -0.00378 1.34797 D67 0.31110 -0.00002 -0.00286 -0.00095 -0.00381 0.30729 D68 -2.85996 -0.00003 -0.00236 -0.00131 -0.00367 -2.86363 D69 -0.01386 0.00004 -0.00013 0.00181 0.00168 -0.01218 D70 -3.14030 0.00003 0.00016 0.00105 0.00121 -3.13909 D71 3.10288 0.00001 -0.00021 0.00073 0.00052 3.10340 D72 -0.02356 0.00000 0.00008 -0.00003 0.00005 -0.02351 D73 2.86262 0.00001 0.00083 0.00048 0.00131 2.86393 D74 -0.28002 0.00001 0.00065 0.00073 0.00138 -0.27864 D75 -0.29491 0.00002 0.00053 0.00128 0.00180 -0.29310 D76 2.84564 0.00002 0.00034 0.00153 0.00187 2.84751 D77 3.13053 -0.00000 -0.00019 0.00007 -0.00013 3.13040 D78 -0.02997 0.00000 -0.00017 0.00021 0.00004 -0.02993 D79 -0.01004 -0.00000 -0.00001 -0.00018 -0.00019 -0.01023 D80 3.11265 -0.00000 0.00001 -0.00003 -0.00002 3.11263 D81 -3.13373 0.00000 0.00018 -0.00010 0.00008 -3.13364 D82 -0.00107 0.00000 0.00019 0.00000 0.00019 -0.00088 D83 0.00685 0.00000 0.00000 0.00015 0.00015 0.00700 D84 3.13950 0.00001 0.00001 0.00025 0.00025 3.13976 D85 0.00641 0.00000 -0.00001 0.00007 0.00007 0.00648 D86 3.13842 0.00000 0.00004 0.00010 0.00014 3.13856 D87 -3.11652 -0.00000 -0.00003 -0.00007 -0.00010 -3.11662 D88 0.01549 -0.00000 0.00003 -0.00005 -0.00002 0.01547 D89 3.13851 0.00000 0.00010 0.00008 0.00018 3.13869 D90 0.00051 0.00000 0.00003 0.00007 0.00010 0.00061 D91 0.00647 0.00000 0.00005 0.00006 0.00011 0.00657 D92 -3.13153 0.00000 -0.00002 0.00005 0.00003 -3.13150 D93 3.14155 -0.00000 -0.00011 -0.00011 -0.00022 3.14132 D94 0.00377 -0.00000 -0.00011 -0.00005 -0.00016 0.00361 D95 -0.00364 -0.00000 -0.00004 -0.00010 -0.00014 -0.00379 D96 -3.14142 -0.00000 -0.00004 -0.00004 -0.00008 -3.14150 D97 -0.00010 0.00000 0.00002 -0.00001 0.00002 -0.00008 D98 -3.13271 -0.00000 0.00002 -0.00011 -0.00009 -3.13280 D99 3.13766 -0.00000 0.00002 -0.00006 -0.00005 3.13762 D100 0.00505 -0.00000 0.00001 -0.00017 -0.00015 0.00490 D101 -3.12854 -0.00000 -0.00021 -0.00027 -0.00048 -3.12902 D102 0.01355 -0.00000 -0.00037 -0.00004 -0.00040 0.01314 D103 0.00035 -0.00000 0.00002 0.00020 0.00022 0.00057 D104 -3.14075 0.00000 -0.00014 0.00044 0.00030 -3.14046 D105 -0.01044 0.00001 0.00014 0.00057 0.00071 -0.00973 D106 3.12895 0.00000 0.00019 0.00023 0.00042 3.12937 D107 -3.13900 0.00000 -0.00009 0.00007 -0.00001 -3.13901 D108 0.00040 0.00000 -0.00004 -0.00026 -0.00030 0.00009 D109 3.14075 0.00000 0.00002 -0.00003 -0.00001 3.14074 D110 -0.00079 -0.00000 0.00004 -0.00010 -0.00007 -0.00086 D111 -0.00134 -0.00000 0.00018 -0.00026 -0.00009 -0.00143 D112 3.14030 -0.00000 0.00020 -0.00034 -0.00014 3.14016 D113 -3.14107 0.00000 -0.00006 -0.00004 -0.00009 -3.14116 D114 0.00063 -0.00000 0.00001 -0.00006 -0.00006 0.00057 D115 0.00047 0.00000 -0.00008 0.00004 -0.00004 0.00044 D116 -3.14102 0.00000 -0.00001 0.00001 -0.00000 -3.14102 D117 0.00027 -0.00000 0.00005 -0.00008 -0.00003 0.00024 D118 -3.14065 -0.00000 0.00010 -0.00010 -0.00000 -3.14065 D119 -3.14143 -0.00000 -0.00001 -0.00006 -0.00007 -3.14149 D120 0.00084 -0.00000 0.00003 -0.00007 -0.00004 0.00080 D121 3.13872 -0.00000 0.00005 -0.00013 -0.00008 3.13864 D122 -0.00071 0.00000 0.00000 0.00020 0.00021 -0.00051 D123 -0.00354 -0.00000 0.00001 -0.00011 -0.00010 -0.00364 D124 3.14022 0.00000 -0.00004 0.00022 0.00018 3.14040 Item Value Threshold Converged? Maximum Force 0.000227 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.018534 0.000006 NO RMS Displacement 0.003040 0.000004 NO Predicted change in Energy=-1.049950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968342 7.971156 6.696024 2 9 0 -1.994221 10.817406 2.790571 3 9 0 2.390213 9.347057 -0.042129 4 8 0 1.082453 8.426594 4.479446 5 7 0 1.112551 11.210889 5.093170 6 7 0 2.124550 10.936323 5.944120 7 7 0 2.686581 12.644475 4.570765 8 7 0 -0.489898 7.380759 6.491209 9 7 0 3.769815 4.209858 11.973300 10 6 0 3.040981 11.821022 5.591025 11 6 0 1.464970 12.227107 4.284364 12 6 0 -0.109597 10.437821 5.114580 13 6 0 -0.054049 9.195539 4.182135 14 6 0 -1.353952 8.344662 4.378695 15 6 0 -1.372431 7.120504 3.453606 16 6 0 -1.476949 7.894026 5.808749 17 6 0 -2.185430 7.271451 8.051563 18 6 0 -0.864803 7.028665 7.770298 19 6 0 2.983666 4.689543 11.262718 20 6 0 0.123879 6.434437 8.680592 21 6 0 -0.109104 6.367532 10.062780 22 6 0 0.822242 5.793883 10.912594 23 6 0 2.018079 5.279129 10.389786 24 6 0 2.266497 5.347486 9.011719 25 6 0 1.325294 5.920461 8.170736 26 6 0 0.070964 9.646258 2.730474 27 6 0 1.187364 9.285403 1.974060 28 6 0 1.302084 9.710957 0.659276 29 6 0 0.338351 10.495347 0.044536 30 6 0 -0.780191 10.862296 0.786318 31 6 0 -0.892805 10.436828 2.100211 32 1 0 3.997418 11.876557 6.093737 33 1 0 0.809662 12.628062 3.523807 34 1 0 0.897360 7.979768 5.329535 35 1 0 -2.211815 8.980615 4.143924 36 1 0 -2.735927 7.060807 8.957274 37 1 0 -1.018709 6.782399 10.484414 38 1 0 0.634104 5.749492 11.979888 39 1 0 3.191101 4.949393 8.607454 40 1 0 1.512884 5.966414 7.103876 41 1 0 1.959837 8.672231 2.420882 42 1 0 0.461511 10.809090 -0.985913 43 1 0 -1.566651 11.473922 0.358091 44 1 0 -0.940268 11.088219 4.836346 45 1 0 -0.253319 10.113269 6.146493 46 1 0 -0.492763 6.497718 3.632134 47 1 0 -2.267855 6.520722 3.635248 48 1 0 -1.374689 7.429460 2.405476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929768 0.000000 3 F 8.718367 5.423041 0.000000 4 O 4.639998 4.246670 4.796053 0.000000 5 N 5.451486 3.887006 5.610489 2.851292 0.000000 6 N 5.940970 5.188765 6.199316 3.087066 1.350424 7 N 7.637721 5.330776 5.677992 4.513545 2.192179 8 N 2.556013 5.269559 7.405800 2.759211 4.380896 9 N 9.348785 12.696705 13.140193 9.008920 10.169154 10 C 7.221804 5.848337 6.186795 4.073523 2.083019 11 C 6.601778 4.023018 5.279139 3.824693 1.345758 12 C 4.093632 3.016109 5.833564 2.422687 1.446284 13 C 4.038793 2.886377 4.882805 1.404032 2.500515 14 C 2.848820 3.007747 5.879392 2.439863 3.848294 15 C 3.712655 3.807010 5.597785 2.963895 5.059106 16 C 1.737083 4.233571 7.162333 2.932782 4.268389 17 C 1.714651 6.347314 9.526411 4.977292 5.928570 18 C 2.543075 6.358288 8.775197 4.071329 5.344898 19 C 8.188412 11.580472 12.241086 7.974518 9.170188 20 C 3.982693 7.641276 9.471298 4.747334 6.054879 21 C 4.699139 8.731556 10.827435 6.069033 7.046103 22 C 6.073591 9.956681 11.622802 6.955880 7.955748 23 C 6.764265 10.223460 11.203186 6.761217 8.003743 24 C 6.296795 9.315387 9.898689 5.605744 7.146056 25 C 4.981509 7.996588 8.962520 4.468254 6.124157 26 C 5.269623 2.374908 3.627088 2.359998 3.019156 27 C 6.426047 3.624390 2.348546 2.650569 3.666325 28 C 7.596431 4.078269 1.344774 4.036276 4.684564 29 C 7.845257 3.617364 2.352917 4.949935 5.157528 30 C 6.933348 2.343697 3.610226 4.800133 4.717304 31 C 5.613277 1.354457 4.068837 3.688284 3.684891 32 H 8.008540 6.923325 6.828640 4.796374 3.125173 33 H 6.784028 3.417289 5.096963 4.317406 2.136122 34 H 4.100124 4.781189 5.740458 0.978041 3.246894 35 H 2.846850 2.291880 6.231852 3.357337 4.114194 36 H 2.448674 7.258815 10.606295 6.041220 6.853121 37 H 4.423360 8.742318 11.358096 6.570990 7.295157 38 H 6.769980 10.818289 12.671041 7.976498 8.802423 39 H 7.122033 9.754859 9.736333 5.794634 7.475086 40 H 4.926127 7.378110 7.953857 3.622898 5.630961 41 H 6.561653 4.513648 2.589795 2.251183 3.782037 42 H 8.878621 4.504722 2.597722 5.994331 6.127034 43 H 7.375873 2.555541 4.510045 5.769708 5.446860 44 H 4.157832 2.317186 6.158187 3.361997 2.072455 45 H 3.501711 3.845616 6.773063 2.721802 2.044471 46 H 4.205583 4.649979 5.470876 2.630552 5.188992 47 H 3.458726 4.387466 6.573346 3.945831 5.962411 48 H 4.608900 3.465588 4.882872 3.366478 5.263959 6 7 8 9 10 6 N 0.000000 7 N 2.262690 0.000000 8 N 4.447097 6.440871 0.000000 9 N 9.181680 11.274471 7.632371 0.000000 10 C 1.321823 1.358162 5.743986 9.959642 0.000000 11 C 2.203624 1.322329 5.672633 11.344970 2.087122 12 C 2.434759 3.603285 3.374220 10.043874 3.473670 13 C 3.298668 4.422358 2.969042 10.009056 4.296201 14 C 4.611641 5.903489 2.477583 10.051250 5.733259 15 C 5.743867 6.945349 3.173898 10.368208 6.792764 16 C 4.716428 6.436952 1.305168 8.894005 5.990025 17 C 6.037262 8.044988 2.306834 7.760046 7.353109 18 C 5.247946 7.374731 1.378620 6.862258 6.555232 19 C 8.249111 10.399589 6.486570 1.163209 9.112046 20 C 5.635418 7.875448 2.462853 5.392915 6.860773 21 C 6.544190 8.796482 3.731991 4.832355 7.724000 22 C 7.268179 9.519725 4.877349 3.510331 8.340761 23 C 7.195771 9.410432 5.089764 2.592188 8.177457 24 C 6.376944 8.552461 4.252633 3.510716 7.362584 25 C 5.545764 7.747597 2.871968 4.833357 6.664466 26 C 4.026041 4.383769 4.426079 11.343094 4.661905 27 C 4.400594 4.502654 5.181265 11.507172 4.790375 28 C 5.487035 5.081546 6.530885 12.820255 5.638998 29 C 6.179811 5.533506 7.207375 13.913222 6.310719 30 C 5.919959 5.432928 6.689630 13.787895 6.213350 31 C 4.912185 4.877432 5.364956 12.569529 5.438423 32 H 2.100966 2.151148 6.364446 9.664333 1.081931 33 H 3.232464 2.149236 6.166726 12.289125 3.146981 34 H 3.259590 5.053369 1.905986 8.161056 4.406668 35 H 5.086212 6.131912 3.321789 10.947107 6.144419 36 H 6.908180 8.934338 3.350894 7.716800 8.207554 37 H 6.910097 9.113965 4.072268 5.636020 8.112587 38 H 8.096612 10.327078 5.835238 3.493308 9.136416 39 H 6.638842 8.704235 4.892831 3.494387 7.506043 40 H 5.139957 7.238143 2.527226 5.647169 6.237005 41 H 4.191235 4.574809 4.923075 10.697546 4.597126 42 H 7.127920 6.260691 8.280458 14.914287 7.136791 43 H 6.716971 6.099738 7.451746 14.702299 6.981000 44 H 3.262413 3.955565 4.084931 10.974190 4.117874 45 H 2.524408 4.187235 2.764309 9.218869 3.751984 46 H 5.647727 6.983686 2.992337 9.642559 6.682976 47 H 6.642412 7.932338 3.472363 10.550671 7.752547 48 H 6.088084 6.955485 4.180722 11.330270 6.995119 11 12 13 14 15 11 C 0.000000 12 C 2.523899 0.000000 13 C 3.392385 1.554286 0.000000 14 C 4.798812 2.543867 1.566006 0.000000 15 C 5.900712 3.918951 2.564109 1.534501 0.000000 16 C 5.454744 2.970255 2.522787 1.504412 2.481120 17 C 7.216352 4.791748 4.818441 3.915750 4.671719 18 C 6.678576 4.386971 4.269376 3.670706 4.347407 19 C 10.383580 8.967194 8.925602 8.919899 9.266466 20 C 7.394617 5.366379 5.281236 4.933484 5.480055 21 C 8.378689 6.407178 6.525538 6.145528 6.770831 22 C 9.259206 7.486751 7.591984 7.343986 7.887523 23 C 9.265879 7.678991 7.626723 7.543295 7.937053 24 C 8.385673 6.837033 6.596766 6.599669 6.875901 25 C 7.409263 5.639640 5.342065 5.237813 5.564992 26 C 3.319429 2.518558 1.525154 2.537945 2.997622 27 C 3.750759 3.587902 2.534714 3.622920 3.664477 28 C 4.415746 4.729790 3.809894 4.770258 4.655293 29 C 4.716398 5.090120 4.354677 5.125843 5.092946 30 C 4.374903 4.400424 3.851874 4.424121 4.633161 31 C 3.678957 3.114456 2.564901 3.127507 3.613824 32 H 3.132093 4.460524 5.220772 6.637229 7.643664 33 H 1.081036 2.858802 3.600223 4.874379 5.924495 34 H 4.410721 2.664994 1.923487 2.470961 3.067473 35 H 4.906952 2.735863 2.168780 1.093381 2.154325 36 H 8.134758 5.750490 5.878052 4.951921 5.670365 37 H 8.617084 6.559247 6.817077 6.311328 7.047815 38 H 10.093112 8.346614 8.552996 8.274383 8.865852 39 H 8.639084 7.295041 6.938603 7.075858 7.218151 40 H 6.866456 5.155892 4.628077 4.615347 4.793896 41 H 4.044082 3.828299 2.726096 3.862840 3.818165 42 H 5.549191 6.138406 5.438573 6.176433 6.056265 43 H 5.017334 5.081408 4.701310 5.099291 5.345296 44 H 2.717889 1.091076 2.189889 2.812060 4.223919 45 H 3.299751 1.091254 2.177301 2.732118 4.178599 46 H 6.089665 4.227159 2.788047 2.170300 1.092497 47 H 6.849684 4.710644 3.514921 2.171334 1.092940 48 H 5.883137 4.241455 2.831898 2.175228 1.092719 16 17 18 19 20 16 C 0.000000 17 C 2.433056 0.000000 18 C 2.229629 1.371900 0.000000 19 C 7.740257 6.610394 5.699053 0.000000 20 C 3.597294 2.535581 1.469433 4.229707 0.000000 21 C 4.722072 3.028728 2.502729 3.717624 1.403283 22 C 5.978805 4.406222 3.774233 2.452327 2.424841 23 C 6.327622 5.206353 4.270082 1.428979 2.800728 24 C 5.545924 4.944006 3.764642 2.452390 2.425267 25 C 4.162512 3.763583 2.486964 3.718294 1.402684 26 C 3.865505 6.248600 5.755629 10.288442 6.761840 27 C 4.872302 7.236559 6.549857 10.517975 7.364548 28 C 6.127098 8.529939 7.902956 11.852228 8.744441 29 C 6.579388 8.993079 8.552945 12.905529 9.545599 30 C 5.875450 8.225123 7.967424 12.728882 9.096308 31 C 4.534349 6.863605 6.615605 11.489554 7.768795 32 H 6.775726 7.954099 7.067821 8.910624 7.163294 33 H 5.732420 7.626561 7.224247 11.297660 8.088492 34 H 2.423704 4.173098 3.157077 7.097952 3.770398 35 H 2.119515 4.265159 4.333028 9.802222 5.702617 36 H 3.491774 1.080615 2.216089 6.606944 2.940643 37 H 4.827789 2.742111 2.729609 4.583101 2.163414 38 H 6.865750 5.069306 4.647973 2.675494 3.408054 39 H 6.188239 5.882861 4.634066 2.676000 3.408601 40 H 3.785782 4.034694 2.688102 4.592338 2.152769 41 H 4.888225 7.130918 6.268664 9.751312 6.896552 42 H 7.643472 10.059680 9.629224 13.922611 10.615691 43 H 6.521762 8.788241 8.671431 13.625127 9.875137 44 H 3.381784 5.143517 5.009365 9.881223 6.129300 45 H 2.556634 3.929157 3.539129 8.128385 4.483050 46 H 2.766939 4.795325 4.188642 8.577930 5.086372 47 H 2.689907 4.480427 4.396043 9.439808 5.584203 48 H 3.436356 5.706186 5.403881 10.244664 6.527852 21 22 23 24 25 21 C 0.000000 22 C 1.385158 0.000000 23 C 2.411734 1.402970 0.000000 24 C 2.790825 2.428676 1.401946 0.000000 25 C 2.416030 2.790496 2.411523 1.386152 0.000000 26 C 8.034001 9.074816 9.029293 7.921732 6.712030 27 C 8.696102 9.603198 9.357604 8.136360 7.052705 28 C 10.079476 10.986548 10.716183 9.472765 8.413705 29 C 10.844552 11.851270 11.707033 10.518013 9.377567 30 C 10.329860 11.436698 11.455508 10.361112 9.131507 31 C 8.976406 10.107245 10.187843 9.146121 7.884719 32 H 7.935123 8.384631 8.117874 7.357953 6.850492 33 H 9.099260 10.064806 10.129597 9.232894 8.176290 34 H 5.100577 5.996189 5.844280 4.728840 3.535010 35 H 6.803121 8.073144 8.402606 7.546544 6.171782 36 H 2.933083 4.253109 5.275134 5.287975 4.290984 37 H 1.085022 2.132980 3.389817 3.875615 3.404467 38 H 2.147005 1.084658 2.159873 3.411208 3.875127 39 H 3.875622 3.411499 2.159031 1.084804 2.148240 40 H 3.398066 3.874672 3.394817 2.142631 1.084201 41 H 8.245651 9.038151 8.661407 7.388308 6.405911 42 H 11.921689 12.917310 12.744014 11.534286 10.415807 43 H 11.062580 12.221587 12.323176 11.274375 10.012078 44 H 7.091638 8.249680 8.563763 7.789293 6.554132 45 H 5.421130 6.521475 6.821561 6.105054 4.916220 46 H 6.443397 7.431670 7.311303 6.154388 4.923156 47 H 6.782097 7.939569 8.095342 7.130447 5.817360 48 H 7.833499 8.937151 8.937785 7.825298 6.542568 26 27 28 29 30 26 C 0.000000 27 C 1.395969 0.000000 28 C 2.410333 1.386692 0.000000 29 C 2.829614 2.430608 1.386346 0.000000 30 C 2.446008 2.787220 2.382769 1.391412 0.000000 31 C 1.396812 2.380924 2.724100 2.396867 1.385648 32 H 5.630525 5.619806 6.441119 7.203426 7.212694 33 H 3.172729 3.703747 4.117951 4.108033 3.624832 34 H 3.196128 3.612201 4.997213 5.879783 5.635952 35 H 2.766224 4.044208 5.002365 5.059916 4.106554 36 H 7.303165 8.313021 9.601333 10.034149 9.221754 37 H 8.337425 9.141002 10.511702 11.163273 10.524045 38 H 10.052540 10.626634 12.012312 12.847694 12.386968 39 H 8.144611 8.174220 9.455920 10.593365 10.578457 40 H 5.894661 6.118551 7.456468 8.469065 8.315010 41 H 2.147654 1.082749 2.148219 3.405876 3.869875 42 H 3.913597 3.407334 2.149211 1.084171 2.164592 43 H 3.413260 3.871121 3.380592 2.164477 1.084429 44 H 2.745275 3.996203 4.936893 4.994778 4.059482 45 H 3.463011 4.491116 5.717577 6.142470 5.437840 46 H 3.323263 3.652837 4.731201 5.435315 5.218316 47 H 4.007201 4.726685 5.637240 5.956776 5.401742 48 H 2.666408 3.192924 3.926775 4.231810 3.841805 31 32 33 34 35 31 C 0.000000 32 H 6.475751 0.000000 33 H 3.118737 4.163062 0.000000 34 H 4.435128 5.037790 4.987482 0.000000 35 H 2.834979 7.123399 4.776791 3.474814 0.000000 36 H 7.862183 8.759522 8.549157 5.215913 5.208521 37 H 9.146888 8.389876 9.271719 5.628303 6.815972 38 H 11.041312 9.137810 10.901873 7.019304 8.941014 39 H 9.441104 7.413132 9.511923 5.018882 8.084884 40 H 7.128015 6.490229 7.595325 2.753316 5.632061 41 H 3.369599 5.282925 4.264732 3.173109 4.524009 42 H 3.390710 7.985209 4.875187 6.933968 6.066731 43 H 2.136497 8.001163 4.123186 6.557112 4.578794 44 H 2.813005 5.155894 2.675094 3.644527 2.557005 45 H 4.109261 4.602253 3.785841 2.557989 3.021406 46 H 4.245398 7.426515 6.268106 2.647656 3.062979 47 H 4.425267 8.601324 6.839819 3.875307 2.512561 48 H 3.060991 7.889200 5.748697 3.743683 2.475694 36 37 38 39 40 36 H 0.000000 37 H 2.314844 0.000000 38 H 4.713051 2.456650 0.000000 39 H 6.301595 4.960383 4.307168 0.000000 40 H 4.762896 4.301493 4.959314 2.472143 0.000000 41 H 8.208003 8.801350 10.083380 7.324562 5.426937 42 H 11.096855 12.246375 13.919099 11.568034 9.486917 43 H 9.735951 11.173767 13.140723 11.543730 9.236981 44 H 6.035436 7.102599 9.055983 8.305098 6.114943 45 H 4.835427 5.522506 7.338839 6.677273 4.607869 46 H 5.805684 6.878329 8.456635 6.381378 4.044490 47 H 5.369799 6.967059 8.868437 7.549312 5.160681 48 H 6.701859 8.112623 9.926071 8.090841 5.705571 41 42 43 44 45 41 H 0.000000 42 H 4.291550 0.000000 43 H 4.953857 2.522259 0.000000 44 H 4.481303 5.995131 4.538270 0.000000 45 H 4.566709 7.201831 6.089484 1.771697 0.000000 46 H 3.494408 6.389438 6.052702 4.766874 4.410390 47 H 4.896638 6.869838 5.980439 4.905829 4.824012 48 H 3.558621 5.127871 4.537215 4.414110 4.738724 46 47 48 46 H 0.000000 47 H 1.775244 0.000000 48 H 1.774999 1.770844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292541 0.0722684 0.0655615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2739415948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.001703 0.000944 -0.001091 Rot= 1.000000 -0.000032 -0.000007 0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3621 3374. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2465 2218. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989240 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032068 0.000102626 0.000031851 2 9 0.000017707 0.000004998 -0.000011671 3 9 0.000036828 -0.000012114 -0.000019601 4 8 0.000007654 0.000007437 -0.000001035 5 7 -0.000121501 0.000088484 -0.000052655 6 7 0.000033038 0.000082154 -0.000023502 7 7 0.000005961 0.000040541 0.000085805 8 7 -0.000095559 0.000037860 -0.000000697 9 7 -0.000008888 -0.000028192 0.000008835 10 6 0.000118122 -0.000072536 0.000017572 11 6 -0.000034494 -0.000124607 -0.000027691 12 6 0.000003720 -0.000091692 -0.000016189 13 6 -0.000028798 0.000093771 -0.000048109 14 6 -0.000063260 -0.000042570 0.000006392 15 6 0.000048904 0.000010164 -0.000005582 16 6 0.000139578 -0.000069148 -0.000045413 17 6 -0.000005905 -0.000065150 -0.000059339 18 6 0.000031061 0.000012323 0.000064389 19 6 0.000039231 0.000036680 -0.000003736 20 6 -0.000000015 0.000007434 0.000021043 21 6 0.000003552 -0.000004889 -0.000069351 22 6 0.000065046 -0.000033437 -0.000009757 23 6 -0.000050540 -0.000004158 0.000016961 24 6 0.000007186 -0.000017714 0.000035609 25 6 -0.000040179 0.000025042 0.000014854 26 6 -0.000013712 -0.000039855 0.000035202 27 6 0.000005941 0.000014705 -0.000012397 28 6 -0.000046727 0.000012200 0.000071935 29 6 -0.000002489 -0.000008904 -0.000017442 30 6 0.000011886 0.000000135 -0.000026122 31 6 0.000004038 0.000019465 0.000067294 32 1 0.000014532 0.000010052 0.000001469 33 1 -0.000022405 0.000002091 0.000004277 34 1 -0.000000029 -0.000001305 -0.000022825 35 1 0.000000753 -0.000013990 0.000002991 36 1 0.000013699 -0.000003641 -0.000003533 37 1 -0.000001451 -0.000001686 -0.000005066 38 1 0.000011001 -0.000003590 -0.000011368 39 1 -0.000014154 0.000003011 0.000014654 40 1 -0.000017099 0.000010572 -0.000002514 41 1 0.000011520 -0.000005199 -0.000012262 42 1 -0.000002284 0.000002655 0.000002894 43 1 0.000001669 0.000001329 0.000002958 44 1 0.000004801 0.000012321 -0.000023319 45 1 0.000006970 0.000014767 0.000018554 46 1 -0.000018034 -0.000002438 -0.000009005 47 1 -0.000021570 -0.000010699 0.000000816 48 1 -0.000003237 0.000004697 0.000013827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139578 RMS 0.000038933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096044 RMS 0.000022593 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.49D-07 DEPred=-1.05D-06 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.2714D-01 4.4539D-02 Trust test= 7.14D-01 RLast= 1.48D-02 DXMaxT set to 7.56D-02 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00305 0.00326 0.00610 0.00805 Eigenvalues --- 0.00930 0.01151 0.01269 0.01579 0.01617 Eigenvalues --- 0.01792 0.01868 0.02048 0.02067 0.02075 Eigenvalues --- 0.02130 0.02137 0.02149 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02252 0.02260 0.02265 Eigenvalues --- 0.02382 0.02473 0.02492 0.02750 0.03162 Eigenvalues --- 0.04097 0.04467 0.04620 0.05108 0.05416 Eigenvalues --- 0.05554 0.05614 0.05879 0.05960 0.06290 Eigenvalues --- 0.06868 0.08219 0.08531 0.09626 0.12743 Eigenvalues --- 0.15644 0.15757 0.15831 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16026 0.16202 0.16941 0.18067 Eigenvalues --- 0.18909 0.19255 0.21126 0.21978 0.22034 Eigenvalues --- 0.22398 0.22884 0.23034 0.23453 0.23636 Eigenvalues --- 0.23946 0.24596 0.24862 0.24897 0.24983 Eigenvalues --- 0.25014 0.25102 0.25222 0.25821 0.26377 Eigenvalues --- 0.27600 0.27811 0.29151 0.29749 0.30536 Eigenvalues --- 0.31441 0.32759 0.33487 0.34401 0.34463 Eigenvalues --- 0.34533 0.34597 0.34745 0.34789 0.35327 Eigenvalues --- 0.35414 0.35447 0.35484 0.35489 0.35509 Eigenvalues --- 0.35674 0.35794 0.35867 0.35988 0.36167 Eigenvalues --- 0.38677 0.39796 0.40959 0.41619 0.42345 Eigenvalues --- 0.42921 0.43023 0.45358 0.46190 0.46582 Eigenvalues --- 0.46746 0.46797 0.47060 0.47342 0.47563 Eigenvalues --- 0.47721 0.48005 0.50238 0.50486 0.52020 Eigenvalues --- 0.52717 0.53637 0.54203 0.56513 0.59852 Eigenvalues --- 0.62997 0.65438 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.16581583D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91190 0.54680 -0.14552 -0.69426 0.24381 RFO-DIIS coefs: 0.48404 -0.07460 -0.17327 -0.08037 -0.01854 Iteration 1 RMS(Cart)= 0.00331600 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28261 0.00004 -0.00004 0.00018 0.00014 3.28275 R2 3.24022 0.00001 0.00005 0.00001 0.00006 3.24028 R3 2.55955 -0.00002 0.00012 -0.00011 0.00001 2.55956 R4 2.54125 0.00004 -0.00010 0.00015 0.00004 2.54130 R5 2.65324 -0.00000 -0.00031 0.00029 -0.00002 2.65322 R6 1.84823 -0.00002 -0.00024 0.00002 -0.00022 1.84801 R7 2.55193 0.00008 0.00008 -0.00003 0.00005 2.55198 R8 2.54311 -0.00008 0.00003 -0.00007 -0.00004 2.54307 R9 2.73308 0.00000 -0.00015 0.00014 -0.00000 2.73308 R10 2.49788 -0.00001 0.00005 -0.00006 -0.00001 2.49787 R11 2.56655 0.00000 -0.00010 0.00012 0.00001 2.56657 R12 2.49884 0.00010 0.00003 0.00001 0.00004 2.49888 R13 2.46641 -0.00004 -0.00003 -0.00005 -0.00009 2.46632 R14 2.60521 0.00002 -0.00002 0.00005 0.00002 2.60524 R15 2.19815 0.00001 -0.00007 0.00008 0.00001 2.19815 R16 2.04455 0.00001 0.00004 -0.00002 0.00001 2.04457 R17 2.04286 0.00001 0.00004 -0.00002 0.00002 2.04288 R18 2.93717 -0.00004 -0.00009 -0.00006 -0.00015 2.93702 R19 2.06183 0.00001 0.00008 -0.00007 0.00002 2.06185 R20 2.06217 0.00001 0.00010 -0.00006 0.00003 2.06220 R21 2.95932 0.00003 -0.00021 0.00023 0.00003 2.95935 R22 2.88212 -0.00008 0.00009 -0.00028 -0.00019 2.88194 R23 2.89979 0.00000 -0.00002 0.00001 -0.00001 2.89977 R24 2.84293 -0.00000 0.00004 -0.00012 -0.00008 2.84285 R25 2.06619 -0.00001 0.00007 -0.00008 -0.00000 2.06619 R26 2.06452 -0.00001 0.00001 -0.00003 -0.00003 2.06449 R27 2.06536 0.00002 0.00002 0.00002 0.00004 2.06540 R28 2.06494 -0.00001 0.00001 -0.00003 -0.00002 2.06492 R29 2.59252 -0.00002 0.00001 -0.00002 -0.00001 2.59251 R30 2.04207 -0.00001 0.00001 -0.00003 -0.00002 2.04205 R31 2.77683 0.00001 -0.00006 0.00010 0.00004 2.77687 R32 2.70038 0.00002 0.00012 -0.00009 0.00002 2.70040 R33 2.65182 -0.00005 -0.00007 0.00001 -0.00006 2.65176 R34 2.65069 -0.00005 -0.00010 0.00006 -0.00004 2.65065 R35 2.61757 0.00005 -0.00004 0.00009 0.00005 2.61762 R36 2.05039 -0.00000 0.00004 -0.00004 -0.00001 2.05039 R37 2.65123 -0.00006 -0.00005 -0.00003 -0.00008 2.65115 R38 2.04971 -0.00001 0.00003 -0.00005 -0.00002 2.04969 R39 2.64929 -0.00003 -0.00005 0.00002 -0.00003 2.64926 R40 2.61945 0.00004 -0.00002 0.00006 0.00004 2.61949 R41 2.04998 -0.00002 0.00002 -0.00005 -0.00003 2.04995 R42 2.04884 -0.00000 0.00002 -0.00002 -0.00001 2.04884 R43 2.63800 0.00000 -0.00004 0.00005 0.00001 2.63801 R44 2.63959 -0.00002 0.00004 -0.00012 -0.00008 2.63951 R45 2.62047 -0.00004 0.00003 -0.00009 -0.00006 2.62041 R46 2.04610 0.00001 -0.00003 0.00003 0.00001 2.04611 R47 2.61981 -0.00000 -0.00005 0.00007 0.00002 2.61983 R48 2.62939 -0.00001 0.00004 -0.00006 -0.00002 2.62937 R49 2.04879 -0.00000 -0.00002 0.00002 -0.00000 2.04878 R50 2.61850 0.00003 -0.00005 0.00009 0.00004 2.61853 R51 2.04927 -0.00000 0.00002 -0.00002 -0.00000 2.04927 A1 1.56446 -0.00001 0.00012 -0.00019 -0.00007 1.56440 A2 1.85571 0.00000 -0.00011 0.00034 0.00022 1.85593 A3 1.91346 -0.00004 -0.00026 0.00021 -0.00005 1.91341 A4 2.11210 0.00003 0.00044 -0.00035 0.00008 2.11218 A5 2.25728 0.00001 -0.00015 0.00012 -0.00003 2.25724 A6 1.78765 0.00008 0.00043 -0.00034 0.00009 1.78774 A7 1.78483 0.00004 0.00037 -0.00031 0.00006 1.78488 A8 1.96050 0.00004 0.00003 0.00004 0.00007 1.96058 A9 2.01037 -0.00008 -0.00048 0.00038 -0.00010 2.01027 A10 2.12131 0.00005 0.00025 -0.00017 0.00008 2.12139 A11 2.15148 0.00003 0.00022 -0.00021 0.00001 2.15149 A12 1.92847 0.00000 -0.00006 0.00006 0.00000 1.92847 A13 2.14619 -0.00002 0.00010 -0.00012 -0.00002 2.14616 A14 2.20847 0.00002 -0.00004 0.00006 0.00001 2.20848 A15 1.96941 0.00001 0.00014 -0.00006 0.00008 1.96949 A16 1.89752 -0.00001 -0.00021 -0.00009 -0.00031 1.89721 A17 1.85904 -0.00001 0.00016 -0.00002 0.00014 1.85918 A18 1.92908 -0.00001 -0.00015 0.00003 -0.00012 1.92896 A19 1.91165 0.00002 -0.00004 0.00016 0.00012 1.91177 A20 1.89459 0.00001 0.00011 -0.00002 0.00009 1.89468 A21 1.91731 0.00002 0.00010 -0.00006 0.00004 1.91735 A22 1.92598 -0.00001 -0.00002 0.00003 0.00001 1.92599 A23 1.87240 -0.00002 -0.00028 0.00014 -0.00014 1.87226 A24 1.90637 -0.00001 -0.00005 0.00004 -0.00001 1.90636 A25 1.91531 -0.00002 0.00029 -0.00022 0.00007 1.91538 A26 1.92632 0.00004 -0.00004 0.00006 0.00002 1.92633 A27 1.94742 0.00001 0.00005 -0.00003 0.00001 1.94743 A28 1.92829 -0.00001 0.00048 -0.00060 -0.00012 1.92817 A29 1.88420 0.00000 -0.00043 0.00045 0.00003 1.88422 A30 1.91040 0.00001 -0.00035 0.00042 0.00008 1.91048 A31 1.90193 -0.00001 0.00003 -0.00009 -0.00006 1.90187 A32 1.89040 -0.00000 0.00021 -0.00014 0.00007 1.89046 A33 1.92469 0.00002 -0.00019 0.00033 0.00014 1.92484 A34 1.92566 -0.00000 0.00004 -0.00011 -0.00007 1.92559 A35 1.93128 -0.00001 0.00017 -0.00020 -0.00003 1.93125 A36 1.89619 -0.00001 -0.00004 -0.00000 -0.00005 1.89614 A37 1.89609 -0.00000 -0.00008 0.00009 0.00000 1.89609 A38 1.88902 0.00000 0.00010 -0.00011 -0.00000 1.88902 A39 1.98196 -0.00002 -0.00009 0.00008 -0.00000 1.98196 A40 2.14412 -0.00007 0.00019 -0.00030 -0.00011 2.14402 A41 2.15677 0.00008 -0.00010 0.00023 0.00013 2.15690 A42 1.92802 0.00002 -0.00017 0.00024 0.00007 1.92809 A43 2.10545 -0.00000 0.00007 -0.00003 0.00004 2.10549 A44 2.24943 -0.00002 0.00010 -0.00018 -0.00008 2.24935 A45 1.98974 -0.00004 0.00010 -0.00017 -0.00008 1.98967 A46 2.08871 0.00002 -0.00011 0.00014 0.00003 2.08874 A47 2.20464 0.00002 0.00001 0.00003 0.00004 2.20468 A48 2.11501 0.00003 0.00008 0.00006 0.00015 2.11516 A49 2.09358 -0.00001 -0.00007 -0.00000 -0.00007 2.09351 A50 2.07459 -0.00003 -0.00002 -0.00006 -0.00008 2.07452 A51 2.10878 0.00002 0.00001 0.00003 0.00004 2.10882 A52 2.09868 -0.00001 -0.00004 0.00001 -0.00003 2.09865 A53 2.07557 -0.00000 0.00002 -0.00004 -0.00001 2.07556 A54 2.09028 0.00001 0.00008 -0.00004 0.00003 2.09032 A55 2.09904 0.00000 0.00006 -0.00005 0.00001 2.09905 A56 2.09383 -0.00002 -0.00013 0.00009 -0.00005 2.09378 A57 2.09405 0.00002 0.00008 -0.00003 0.00005 2.09410 A58 2.09538 0.00001 0.00007 -0.00006 0.00002 2.09540 A59 2.09375 -0.00003 -0.00016 0.00009 -0.00007 2.09368 A60 2.09002 0.00001 0.00013 -0.00009 0.00003 2.09006 A61 2.09376 -0.00002 -0.00014 0.00008 -0.00006 2.09370 A62 2.09940 0.00000 0.00001 0.00001 0.00002 2.09942 A63 2.10890 0.00001 -0.00004 0.00007 0.00003 2.10894 A64 2.08327 -0.00003 -0.00004 -0.00010 -0.00015 2.08312 A65 2.09098 0.00001 0.00008 0.00003 0.00012 2.09109 A66 2.10007 -0.00002 -0.00011 0.00015 0.00004 2.10011 A67 2.14144 0.00001 0.00010 -0.00015 -0.00005 2.14139 A68 2.04161 0.00001 0.00001 -0.00000 0.00001 2.04162 A69 2.09508 -0.00000 0.00001 -0.00002 -0.00001 2.09507 A70 2.08672 0.00002 -0.00009 0.00019 0.00010 2.08682 A71 2.10139 -0.00002 0.00008 -0.00017 -0.00009 2.10130 A72 2.06966 -0.00001 0.00004 -0.00008 -0.00004 2.06962 A73 2.07638 -0.00000 -0.00005 0.00005 0.00001 2.07639 A74 2.13715 0.00001 0.00000 0.00003 0.00003 2.13718 A75 2.06196 -0.00001 -0.00003 -0.00001 -0.00004 2.06192 A76 2.10159 0.00001 -0.00002 0.00005 0.00003 2.10162 A77 2.11964 0.00000 0.00006 -0.00004 0.00002 2.11966 A78 2.08273 0.00000 0.00006 -0.00004 0.00002 2.08275 A79 2.11908 0.00000 0.00005 -0.00002 0.00003 2.11911 A80 2.08137 -0.00000 -0.00010 0.00006 -0.00004 2.08133 A81 2.08303 0.00001 0.00013 -0.00012 0.00001 2.08304 A82 2.05230 -0.00000 -0.00008 0.00008 0.00000 2.05230 A83 2.14785 -0.00001 -0.00005 0.00004 -0.00001 2.14785 A84 3.14163 -0.00002 -0.00050 0.00038 -0.00012 3.14150 A85 3.14129 0.00005 0.00017 0.00051 0.00068 3.14197 D1 0.00203 -0.00005 -0.00041 -0.00076 -0.00117 0.00086 D2 3.11697 -0.00003 -0.00026 -0.00011 -0.00037 3.11660 D3 0.00574 0.00005 0.00053 0.00068 0.00121 0.00695 D4 -3.11232 0.00001 0.00022 -0.00003 0.00019 -3.11213 D5 1.28034 0.00001 0.00116 0.00010 0.00126 1.28161 D6 -0.82257 0.00002 0.00117 0.00007 0.00124 -0.82133 D7 -2.92181 -0.00001 0.00140 -0.00011 0.00129 -2.92051 D8 0.00144 -0.00000 -0.00012 0.00002 -0.00010 0.00134 D9 3.11708 -0.00001 0.00049 -0.00067 -0.00018 3.11690 D10 -0.00185 -0.00002 -0.00017 -0.00019 -0.00037 -0.00222 D11 -3.13269 0.00001 -0.00025 0.00049 0.00024 -3.13245 D12 -3.11469 -0.00001 -0.00087 0.00058 -0.00028 -3.11497 D13 0.03766 0.00002 -0.00094 0.00127 0.00033 0.03799 D14 -1.55656 -0.00000 0.00129 0.00027 0.00156 -1.55499 D15 2.58007 0.00001 0.00154 0.00034 0.00188 2.58196 D16 0.54155 0.00002 0.00144 0.00042 0.00185 0.54340 D17 1.55343 -0.00002 0.00204 -0.00057 0.00147 1.55490 D18 -0.59312 0.00000 0.00229 -0.00050 0.00179 -0.59134 D19 -2.63165 0.00001 0.00218 -0.00043 0.00176 -2.62989 D20 -0.00062 0.00003 0.00038 0.00017 0.00055 -0.00007 D21 3.13387 -0.00001 -0.00016 0.00004 -0.00012 3.13375 D22 -0.00044 -0.00004 -0.00049 -0.00028 -0.00077 -0.00121 D23 -3.13479 -0.00000 0.00007 -0.00015 -0.00008 -3.13487 D24 0.00136 0.00004 0.00038 0.00027 0.00065 0.00201 D25 3.13171 0.00001 0.00046 -0.00045 0.00001 3.13172 D26 -0.00926 0.00003 0.00017 0.00061 0.00079 -0.00847 D27 -3.12398 0.00002 0.00001 -0.00003 -0.00001 -3.12399 D28 0.01398 0.00001 0.00025 -0.00008 0.00018 0.01416 D29 -3.14123 -0.00000 -0.00033 0.00004 -0.00029 -3.14152 D30 0.92749 0.00001 0.00097 0.00083 0.00181 0.92930 D31 3.04222 0.00000 0.00098 0.00086 0.00184 3.04407 D32 -1.12706 0.00003 0.00108 0.00082 0.00191 -1.12516 D33 3.05636 -0.00002 0.00069 0.00069 0.00138 3.05774 D34 -1.11209 -0.00002 0.00070 0.00072 0.00142 -1.11067 D35 1.00181 0.00001 0.00080 0.00068 0.00148 1.00329 D36 -1.14016 -0.00000 0.00071 0.00079 0.00150 -1.13866 D37 0.97457 -0.00000 0.00072 0.00082 0.00153 0.97611 D38 3.08848 0.00002 0.00082 0.00078 0.00159 3.09007 D39 -1.05847 0.00000 0.00034 -0.00011 0.00024 -1.05823 D40 1.07109 0.00002 0.00027 -0.00001 0.00026 1.07135 D41 3.13529 0.00001 0.00055 -0.00026 0.00028 3.13558 D42 3.11526 -0.00001 0.00026 -0.00008 0.00018 3.11544 D43 -1.03837 0.00000 0.00019 0.00001 0.00020 -1.03816 D44 1.02583 -0.00001 0.00047 -0.00023 0.00023 1.02606 D45 1.00806 -0.00001 -0.00004 0.00013 0.00009 1.00815 D46 3.13763 0.00001 -0.00011 0.00022 0.00011 3.13773 D47 -1.08136 -0.00000 0.00016 -0.00003 0.00014 -1.08123 D48 -0.01122 0.00001 -0.00009 0.00034 0.00025 -0.01097 D49 -3.14010 0.00002 -0.00032 0.00066 0.00034 -3.13976 D50 2.07111 0.00001 0.00003 0.00023 0.00026 2.07136 D51 -1.05777 0.00002 -0.00020 0.00055 0.00035 -1.05742 D52 -2.11024 0.00001 0.00013 0.00018 0.00031 -2.10993 D53 1.04407 0.00002 -0.00010 0.00050 0.00040 1.04447 D54 1.00777 0.00000 -0.00003 0.00051 0.00048 1.00825 D55 3.10257 0.00001 -0.00017 0.00065 0.00047 3.10304 D56 -1.09052 -0.00000 0.00009 0.00031 0.00040 -1.09012 D57 -1.13207 0.00000 -0.00043 0.00100 0.00058 -1.13149 D58 0.96273 0.00000 -0.00058 0.00114 0.00056 0.96329 D59 3.05283 -0.00000 -0.00031 0.00081 0.00050 3.05332 D60 3.08670 0.00000 -0.00050 0.00099 0.00048 3.08718 D61 -1.10169 0.00001 -0.00065 0.00112 0.00047 -1.10122 D62 0.98841 -0.00000 -0.00039 0.00079 0.00040 0.98881 D63 2.36769 -0.00002 -0.00327 -0.00014 -0.00341 2.36428 D64 -0.80322 -0.00001 -0.00310 0.00057 -0.00253 -0.80576 D65 -1.76430 -0.00001 -0.00312 -0.00030 -0.00342 -1.76772 D66 1.34797 0.00000 -0.00296 0.00041 -0.00255 1.34543 D67 0.30729 -0.00002 -0.00316 -0.00025 -0.00341 0.30388 D68 -2.86363 -0.00000 -0.00299 0.00046 -0.00253 -2.86616 D69 -0.01218 -0.00004 -0.00056 -0.00050 -0.00105 -0.01323 D70 -3.13909 -0.00003 0.00007 -0.00062 -0.00055 -3.13964 D71 3.10340 -0.00000 -0.00021 0.00029 0.00008 3.10348 D72 -0.02351 0.00001 0.00041 0.00017 0.00058 -0.02293 D73 2.86393 0.00002 0.00101 0.00064 0.00166 2.86559 D74 -0.27864 0.00002 0.00079 0.00080 0.00159 -0.27705 D75 -0.29310 0.00000 0.00036 0.00077 0.00113 -0.29197 D76 2.84751 0.00000 0.00013 0.00093 0.00106 2.84857 D77 3.13040 0.00000 -0.00025 0.00020 -0.00005 3.13035 D78 -0.02993 0.00000 -0.00026 0.00023 -0.00004 -0.02997 D79 -0.01023 0.00000 -0.00003 0.00005 0.00002 -0.01021 D80 3.11263 0.00000 -0.00004 0.00008 0.00003 3.11266 D81 -3.13364 0.00000 0.00025 -0.00014 0.00010 -3.13354 D82 -0.00088 0.00000 0.00031 -0.00011 0.00020 -0.00068 D83 0.00700 -0.00000 0.00003 0.00001 0.00003 0.00703 D84 3.13976 0.00000 0.00009 0.00004 0.00013 3.13988 D85 0.00648 -0.00000 -0.00001 -0.00004 -0.00006 0.00642 D86 3.13856 -0.00000 0.00002 -0.00007 -0.00005 3.13851 D87 -3.11662 -0.00000 -0.00000 -0.00007 -0.00007 -3.11669 D88 0.01547 -0.00000 0.00003 -0.00009 -0.00006 0.01541 D89 3.13869 -0.00000 0.00013 -0.00011 0.00002 3.13870 D90 0.00061 -0.00000 0.00006 -0.00002 0.00004 0.00065 D91 0.00657 -0.00000 0.00009 -0.00008 0.00001 0.00658 D92 -3.13150 -0.00000 0.00002 0.00001 0.00003 -3.13147 D93 3.14132 0.00000 -0.00013 0.00017 0.00004 3.14136 D94 0.00361 0.00000 -0.00013 0.00009 -0.00004 0.00357 D95 -0.00379 0.00000 -0.00006 0.00008 0.00002 -0.00377 D96 -3.14150 -0.00000 -0.00006 0.00000 -0.00006 -3.14156 D97 -0.00008 -0.00000 0.00002 -0.00007 -0.00005 -0.00013 D98 -3.13280 -0.00000 -0.00004 -0.00011 -0.00015 -3.13295 D99 3.13762 0.00000 0.00002 0.00001 0.00002 3.13764 D100 0.00490 0.00000 -0.00004 -0.00003 -0.00007 0.00483 D101 -3.12902 0.00000 -0.00022 0.00012 -0.00009 -3.12911 D102 0.01314 0.00001 -0.00043 0.00037 -0.00006 0.01308 D103 0.00057 -0.00001 -0.00000 -0.00018 -0.00018 0.00039 D104 -3.14046 -0.00001 -0.00021 0.00006 -0.00015 -3.14061 D105 -0.00973 -0.00000 0.00029 -0.00035 -0.00006 -0.00979 D106 3.12937 -0.00000 0.00018 0.00003 0.00021 3.12958 D107 -3.13901 0.00001 0.00007 -0.00004 0.00003 -3.13898 D108 0.00009 0.00001 -0.00004 0.00034 0.00030 0.00039 D109 3.14074 0.00000 -0.00002 0.00005 0.00003 3.14077 D110 -0.00086 -0.00000 0.00009 -0.00016 -0.00007 -0.00093 D111 -0.00143 -0.00000 0.00020 -0.00020 -0.00000 -0.00143 D112 3.14016 -0.00000 0.00030 -0.00041 -0.00010 3.14006 D113 -3.14116 0.00001 -0.00003 0.00015 0.00012 -3.14104 D114 0.00057 -0.00000 0.00004 -0.00008 -0.00004 0.00053 D115 0.00044 0.00001 -0.00013 0.00035 0.00022 0.00066 D116 -3.14102 0.00000 -0.00006 0.00013 0.00007 -3.14096 D117 0.00024 -0.00000 0.00009 -0.00020 -0.00011 0.00012 D118 -3.14065 -0.00001 0.00009 -0.00021 -0.00013 -3.14078 D119 -3.14149 0.00000 0.00002 0.00003 0.00005 -3.14145 D120 0.00080 -0.00000 0.00002 0.00002 0.00003 0.00084 D121 3.13864 -0.00000 -0.00011 0.00022 0.00011 3.13875 D122 -0.00051 -0.00000 -0.00000 -0.00014 -0.00015 -0.00065 D123 -0.00364 -0.00000 -0.00011 0.00023 0.00012 -0.00352 D124 3.14040 -0.00000 -0.00000 -0.00013 -0.00014 3.14026 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.015126 0.000006 NO RMS Displacement 0.003316 0.000004 NO Predicted change in Energy=-5.579217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966304 7.976552 6.698146 2 9 0 -1.993515 10.816865 2.790290 3 9 0 2.391469 9.345957 -0.041265 4 8 0 1.083636 8.427947 4.480511 5 7 0 1.111211 11.213911 5.091172 6 7 0 2.125526 10.940429 5.939753 7 7 0 2.681611 12.650759 4.566804 8 7 0 -0.489351 7.380268 6.492029 9 7 0 3.766808 4.201853 11.972688 10 6 0 3.039827 11.826785 5.585318 11 6 0 1.460234 12.231286 4.282386 12 6 0 -0.109593 10.438782 5.114510 13 6 0 -0.053226 9.196151 4.182712 14 6 0 -1.352727 8.344678 4.379456 15 6 0 -1.370300 7.119929 3.455144 16 6 0 -1.475718 7.894995 5.809768 17 6 0 -2.184323 7.274753 8.053179 18 6 0 -0.864234 7.029540 7.771513 19 6 0 2.981560 4.683501 11.262430 20 6 0 0.123721 6.433614 8.681521 21 6 0 -0.109279 6.365964 10.063636 22 6 0 0.821430 5.790639 10.913058 23 6 0 2.016630 5.274837 10.389935 24 6 0 2.265071 5.343895 9.011925 25 6 0 1.324534 5.918607 8.171346 26 6 0 0.071883 9.646111 2.730928 27 6 0 1.188463 9.285160 1.974818 28 6 0 1.303152 9.709986 0.659826 29 6 0 0.339205 10.493663 0.044493 30 6 0 -0.779408 10.860836 0.786041 31 6 0 -0.891945 10.436187 2.100225 32 1 0 3.997229 11.883605 6.086060 33 1 0 0.802546 12.631853 3.523666 34 1 0 0.898424 7.980448 5.330086 35 1 0 -2.210888 8.979975 4.144010 36 1 0 -2.734712 7.065616 8.959294 37 1 0 -1.018411 6.781551 10.485577 38 1 0 0.633272 5.745737 11.980317 39 1 0 3.189215 4.945037 8.607403 40 1 0 1.512118 5.965271 7.104519 41 1 0 1.961128 8.672457 2.421961 42 1 0 0.462327 10.806801 -0.986142 43 1 0 -1.566013 11.472024 0.357456 44 1 0 -0.941466 11.087808 4.836634 45 1 0 -0.251762 10.114686 6.146800 46 1 0 -0.490653 6.497386 3.634529 47 1 0 -2.265726 6.520072 3.636656 48 1 0 -1.372037 7.428242 2.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927984 0.000000 3 F 8.717836 5.423040 0.000000 4 O 4.639361 4.246485 4.795793 0.000000 5 N 5.448760 3.884717 5.609833 2.852239 0.000000 6 N 5.940240 5.186607 6.195615 3.086664 1.350451 7 N 7.634774 5.326911 5.678046 4.515874 2.192179 8 N 2.556039 5.270254 7.405875 2.760094 4.384178 9 N 9.349007 12.698667 13.141097 9.010660 10.177250 10 C 7.220546 5.845225 6.183309 4.074234 2.083112 11 C 6.597945 4.019368 5.280746 3.827070 1.345735 12 C 4.090388 3.015644 5.833660 2.422645 1.446282 13 C 4.037432 2.886221 4.882720 1.404022 2.500514 14 C 2.848767 3.007950 5.879144 2.439878 3.848379 15 C 3.714578 3.807592 5.597408 2.963795 5.059166 16 C 1.737157 4.233519 7.162053 2.932789 4.268932 17 C 1.714681 6.346729 9.526163 4.977285 5.928828 18 C 2.543156 6.358592 8.775243 4.071908 5.347483 19 C 8.188648 11.582171 12.241741 7.976053 9.177630 20 C 3.982799 7.642131 9.471611 4.748398 6.059454 21 C 4.699266 8.732836 10.827886 6.070099 7.051070 22 C 6.073765 9.958224 11.623360 6.957140 7.961797 23 C 6.764480 10.224966 11.203769 6.762682 8.010572 24 C 6.296963 9.316529 9.899128 5.607217 7.152677 25 C 4.981640 7.997384 8.962815 4.469573 6.129700 26 C 5.268474 2.374880 3.627069 2.359790 3.018104 27 C 6.425291 3.624376 2.348512 2.650340 3.665749 28 C 7.595680 4.078244 1.344797 4.036018 4.683531 29 C 7.844318 3.617381 2.352950 4.949708 5.155940 30 C 6.932143 2.343717 3.610229 4.799895 4.715216 31 C 5.611920 1.354461 4.068831 3.688049 3.682831 32 H 8.008151 6.920191 6.823653 4.796706 3.125282 33 H 6.778892 3.413208 5.102012 4.320578 2.136096 34 H 4.099722 4.781123 5.739791 0.977924 3.249253 35 H 2.846247 2.292154 6.231545 3.357358 4.113870 36 H 2.448720 7.257951 10.606024 6.041127 6.852871 37 H 4.423454 8.743685 11.358603 6.571912 7.299364 38 H 6.770141 10.820025 12.671671 7.977729 8.808499 39 H 7.122202 9.755914 9.736732 5.796151 7.482029 40 H 4.926119 7.378346 7.953900 3.624057 5.635824 41 H 6.561222 4.513685 2.589648 2.251090 3.782332 42 H 8.877731 4.504742 2.597778 5.994103 6.125401 43 H 7.374516 2.555518 4.510078 5.769456 5.444466 44 H 4.152723 2.316838 6.159253 3.361952 2.072240 45 H 3.499190 3.846156 6.772722 2.721194 2.044588 46 H 4.207437 4.650723 5.471055 2.630805 5.189738 47 H 3.461916 4.387808 6.572837 3.945922 5.962503 48 H 4.610607 3.466415 4.882089 3.365988 5.263410 6 7 8 9 10 6 N 0.000000 7 N 2.262620 0.000000 8 N 4.451667 6.445119 0.000000 9 N 9.192307 11.287549 7.632485 0.000000 10 C 1.321816 1.358169 5.748803 9.973293 0.000000 11 C 2.203586 1.322352 5.675894 11.354859 2.087191 12 C 2.434837 3.603282 3.375838 10.047903 3.473767 13 C 3.297979 4.422802 2.969947 10.010964 4.295872 14 C 4.612016 5.903669 2.477594 10.051359 5.733559 15 C 5.743718 6.945779 3.172777 10.365982 6.792742 16 C 4.718106 6.437828 1.305123 8.894097 5.991619 17 C 6.039748 8.045717 2.306785 7.760233 7.355479 18 C 5.252529 7.378433 1.378632 6.862378 6.560084 19 C 8.259106 10.411464 6.486640 1.163213 9.124665 20 C 5.642330 7.882042 2.462902 5.393016 6.868510 21 C 6.551831 8.803572 3.732244 4.832381 7.732578 22 C 7.277002 9.528717 4.877557 3.510315 8.351117 23 C 7.205200 9.421001 5.089838 2.592205 8.188974 24 C 6.385837 8.562878 4.252474 3.510782 7.373585 25 C 5.553404 7.756046 2.871713 4.833440 6.673555 26 C 4.023589 4.382811 4.426614 11.344715 4.659568 27 C 4.397581 4.502793 5.181589 11.508487 4.787810 28 C 5.483423 5.080627 6.531098 12.821465 5.635366 29 C 6.176134 5.530934 7.207666 13.914638 6.306450 30 C 5.916564 5.429240 6.690052 13.789533 6.209080 31 C 4.909314 4.874284 5.365507 12.571254 5.434930 32 H 2.101013 2.151166 6.369792 9.680640 1.081938 33 H 3.232440 2.149274 6.169224 12.297874 3.147057 34 H 3.261743 5.057090 1.906894 8.162694 4.409656 35 H 5.086508 6.131065 3.322039 10.947671 6.144241 36 H 6.910406 8.934447 3.350828 7.716958 8.209613 37 H 6.917017 9.119739 4.072688 5.636015 8.120112 38 H 8.105557 10.336110 5.835518 3.493234 9.146948 39 H 6.647745 8.715632 4.892546 3.494435 7.517564 40 H 5.146372 7.245927 2.526507 5.647330 6.244935 41 H 4.188746 4.576716 4.923419 10.698746 4.595672 42 H 7.124052 6.257845 8.280692 14.915636 7.132178 43 H 6.713575 6.095108 7.452158 14.704012 6.976400 44 H 3.262673 3.955037 4.085412 10.977590 4.117926 45 H 2.525118 4.187211 2.766346 9.222335 3.752480 46 H 5.647928 6.985441 2.990784 9.639520 6.683739 47 H 6.642809 7.932631 3.471109 10.547750 7.752895 48 H 6.086865 6.955014 4.179744 11.327969 6.993889 11 12 13 14 15 11 C 0.000000 12 C 2.523857 0.000000 13 C 3.393013 1.554206 0.000000 14 C 4.798738 2.543807 1.566019 0.000000 15 C 5.901035 3.918885 2.564124 1.534493 0.000000 16 C 5.454917 2.969938 2.522658 1.504372 2.481147 17 C 7.215878 4.790758 4.818077 3.915678 4.672101 18 C 6.680966 4.387719 4.269828 3.670731 4.346874 19 C 10.392521 8.970808 8.927282 8.919955 9.264371 20 C 7.399435 5.368367 5.282254 4.933541 5.478881 21 C 8.383807 6.409500 6.526743 6.145842 6.769845 22 C 9.265841 7.489672 7.593425 7.344251 7.886137 23 C 9.273829 7.682269 7.628278 7.543364 7.935173 24 C 8.393596 6.840084 6.598158 6.599465 6.873721 25 C 7.415682 5.642069 5.343194 5.237554 5.563080 26 C 3.319287 2.518476 1.525055 2.537890 2.997662 27 C 3.752118 3.587961 2.534662 3.622766 3.664267 28 C 4.416398 4.729820 3.809791 4.770052 4.655055 29 C 4.715482 5.090138 4.354583 5.125687 5.092841 30 C 4.372477 4.400276 3.851739 4.424068 4.633320 31 C 3.676540 3.114160 2.564739 3.127558 3.614166 32 H 3.132166 4.460650 5.220280 6.637659 7.643604 33 H 1.081047 2.858731 3.601491 4.874161 5.925138 34 H 4.413947 2.665704 1.923549 2.470635 3.066431 35 H 4.905843 2.735951 2.168809 1.093379 2.154274 36 H 8.133583 5.749075 5.877524 4.951849 5.671000 37 H 8.621071 6.561223 6.818210 6.311881 7.047361 38 H 10.099719 8.349599 8.554489 8.274767 8.864607 39 H 8.647807 7.298196 6.939978 7.075474 7.215615 40 H 6.872413 5.157749 4.628806 4.614638 4.791607 41 H 4.046892 3.828526 2.726192 3.862753 3.817882 42 H 5.548186 6.138444 5.438477 6.176254 6.056118 43 H 5.013953 5.081172 4.701138 5.099241 5.345531 44 H 2.717148 1.091084 2.189737 2.811211 4.223324 45 H 3.299540 1.091271 2.177330 2.732865 4.179079 46 H 6.091246 4.227310 2.788401 2.170386 1.092482 47 H 6.849650 4.710547 3.514930 2.171292 1.092961 48 H 5.882914 4.241300 2.831697 2.175194 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433047 0.000000 18 C 2.229657 1.371897 0.000000 19 C 7.740320 6.610615 5.699170 0.000000 20 C 3.597333 2.535625 1.469455 4.229803 0.000000 21 C 4.722339 3.028802 2.502822 3.717671 1.403249 22 C 5.979028 4.406365 3.774340 2.452342 2.424865 23 C 6.327689 5.206543 4.270186 1.428992 2.800812 24 C 5.545758 4.944140 3.764648 2.452396 2.425291 25 C 4.162280 3.763664 2.486914 3.718336 1.402662 26 C 3.865324 6.248213 5.755889 10.289813 6.762572 27 C 4.872090 7.236290 6.550043 10.519040 7.365110 28 C 6.126843 8.529625 7.903065 11.853177 8.744899 29 C 6.579165 8.992699 8.553084 12.906670 9.546134 30 C 5.875278 8.224663 7.967613 12.730243 9.096953 31 C 4.534220 6.863131 6.615853 11.491015 7.769531 32 H 6.777793 7.957553 7.073649 8.925687 7.172368 33 H 5.731891 7.624723 7.225529 11.305436 8.092122 34 H 2.423622 4.173317 3.157809 7.099439 3.771601 35 H 2.119529 4.264984 4.333180 9.802709 5.702925 36 H 3.491769 1.080607 2.216035 6.607168 2.940616 37 H 4.828258 2.742108 2.729727 4.583131 2.163364 38 H 6.866063 5.069432 4.648086 2.675475 3.408060 39 H 6.187941 5.882997 4.634039 2.675946 3.408608 40 H 3.785152 4.034646 2.687861 4.592431 2.152655 41 H 4.888108 7.130846 6.268936 9.752279 6.897143 42 H 7.643234 10.059297 9.629330 13.923680 10.616173 43 H 6.521579 8.787693 8.671586 13.626552 9.875770 44 H 3.380306 5.141035 5.008894 9.884136 6.130196 45 H 2.557085 3.928650 3.540189 8.131532 4.485096 46 H 2.766826 4.795549 4.187767 8.575041 5.084649 47 H 2.690156 4.481278 4.395541 9.437131 5.582794 48 H 3.436360 5.706539 5.403389 10.242510 6.526736 21 22 23 24 25 21 C 0.000000 22 C 1.385185 0.000000 23 C 2.411746 1.402930 0.000000 24 C 2.790746 2.428577 1.401928 0.000000 25 C 2.415928 2.790425 2.411550 1.386174 0.000000 26 C 8.034973 9.075998 9.030530 7.922757 6.712792 27 C 8.696828 9.604089 9.358565 8.137170 7.053308 28 C 10.080133 10.987361 10.717024 9.473416 8.414152 29 C 10.845380 11.852285 11.708034 10.518741 9.378046 30 C 10.330863 11.437922 11.456701 10.361983 9.132083 31 C 8.977482 10.108550 10.189142 9.147119 7.885418 32 H 7.945368 8.397013 8.131538 7.370812 6.860970 33 H 9.102966 10.070039 10.136337 9.239822 8.181753 34 H 5.101816 5.997564 5.845750 4.730231 3.536314 35 H 6.803806 8.073836 8.403067 7.546648 6.171760 36 H 2.932913 4.253105 5.275307 5.288187 4.291149 37 H 1.085019 2.132993 3.389809 3.875533 3.404368 38 H 2.147028 1.084648 2.159801 3.411098 3.875046 39 H 3.875528 3.411377 2.158968 1.084789 2.148260 40 H 3.397919 3.874598 3.394877 2.142719 1.084198 41 H 8.246314 9.038945 8.662304 7.389137 6.406589 42 H 11.922473 12.918274 12.744944 11.534929 10.416210 43 H 11.063627 12.222878 12.324410 11.275239 10.012621 44 H 7.092947 8.251711 8.566219 7.791501 6.555586 45 H 5.423543 6.524288 6.824510 6.107687 4.918391 46 H 6.441750 7.429539 7.308667 6.151500 4.920630 47 H 6.780862 7.937798 8.092957 7.127765 5.815079 48 H 7.832600 8.935821 8.935890 7.823062 6.540650 26 27 28 29 30 26 C 0.000000 27 C 1.395973 0.000000 28 C 2.410304 1.386663 0.000000 29 C 2.829618 2.430611 1.386354 0.000000 30 C 2.445984 2.787197 2.382739 1.391404 0.000000 31 C 1.396771 2.380901 2.724072 2.396887 1.385667 32 H 5.627755 5.616351 6.436357 7.198167 7.207810 33 H 3.174423 3.707860 4.121832 4.109889 3.624041 34 H 3.195814 3.611678 4.996642 5.879325 5.635610 35 H 2.766149 4.044023 5.002092 5.059670 4.106426 36 H 7.302635 8.312676 9.600948 10.033651 9.221116 37 H 8.338407 9.141738 10.512410 11.164189 10.525146 38 H 10.053818 10.627594 12.013222 12.848858 12.388370 39 H 8.145601 8.175014 9.456529 10.594019 10.579242 40 H 5.895012 6.118844 7.456582 8.469122 8.315096 41 H 2.147722 1.082752 2.148142 3.405844 3.869855 42 H 3.913599 3.407338 2.149233 1.084170 2.164592 43 H 3.413214 3.871094 3.380579 2.164484 1.084427 44 H 2.745790 3.997015 4.937856 4.995772 4.060183 45 H 3.463017 4.490857 5.717379 6.142557 5.438096 46 H 3.323764 3.653184 4.731531 5.435738 5.218904 47 H 4.007103 4.726398 5.636839 5.956402 5.401609 48 H 2.666249 3.192325 3.926197 4.231525 3.841989 31 32 33 34 35 31 C 0.000000 32 H 6.471933 0.000000 33 H 3.117440 4.163140 0.000000 34 H 4.434870 5.040707 4.990783 0.000000 35 H 2.834999 7.123435 4.775126 3.474716 0.000000 36 H 7.861512 8.762848 8.546417 5.216104 5.208275 37 H 9.148031 8.399008 9.274164 5.629449 6.816930 38 H 11.042772 9.150512 10.906978 7.020670 8.941881 39 H 9.442031 7.426558 9.519859 5.020185 8.084783 40 H 7.128223 6.499208 7.600613 2.754300 5.631503 41 H 3.369611 5.280416 4.269998 3.172603 4.523908 42 H 3.390733 7.979416 4.876981 6.933483 6.066451 43 H 2.136485 7.995996 4.120699 6.556798 4.578664 44 H 2.813360 5.156071 2.673862 3.644774 2.556192 45 H 4.109496 4.602900 3.785304 2.558304 3.022732 46 H 4.246089 7.427142 6.270274 2.646492 3.063009 47 H 4.425364 8.601840 6.839659 3.874564 2.512277 48 H 3.061410 7.887710 5.749234 3.742369 2.475748 36 37 38 39 40 36 H 0.000000 37 H 2.314286 0.000000 38 H 4.712958 2.456667 0.000000 39 H 6.301872 4.960286 4.307030 0.000000 40 H 4.763036 4.301330 4.959230 2.472285 0.000000 41 H 8.207898 8.801993 10.084198 7.325405 5.427414 42 H 11.096361 12.247267 13.920224 11.568591 9.486900 43 H 9.735189 11.174938 13.142226 11.544495 9.236995 44 H 6.032420 7.103543 9.058130 8.307518 6.115861 45 H 4.834459 5.524719 7.341724 6.679832 4.609353 46 H 5.806188 6.877219 8.454606 6.378142 4.041667 47 H 5.371038 6.966483 8.866818 7.546221 5.158099 48 H 6.702472 8.112297 9.924901 8.088164 5.703235 41 42 43 44 45 41 H 0.000000 42 H 4.291502 0.000000 43 H 4.953834 2.522289 0.000000 44 H 4.482144 5.996192 4.538801 0.000000 45 H 4.566326 7.201931 6.089837 1.771777 0.000000 46 H 3.494637 6.389822 6.053315 4.766577 4.410604 47 H 4.896381 6.869394 5.980349 4.904877 4.824740 48 H 3.557849 5.127556 4.537592 4.413812 4.739129 46 47 48 46 H 0.000000 47 H 1.775219 0.000000 48 H 1.774983 1.770852 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293050 0.0722195 0.0655536 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1818294939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.004586 0.000905 -0.000412 Rot= 1.000000 -0.000014 -0.000040 0.000118 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3307 3041. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3257 381. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989292 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026781 -0.000016147 0.000008232 2 9 0.000018312 0.000010442 -0.000011778 3 9 0.000022151 -0.000005136 -0.000014924 4 8 0.000023123 0.000007575 -0.000037051 5 7 -0.000051623 0.000053740 -0.000019221 6 7 0.000037561 0.000021338 -0.000026781 7 7 0.000033305 -0.000017970 -0.000006640 8 7 -0.000042595 0.000010576 -0.000023113 9 7 -0.000003016 -0.000001307 0.000000225 10 6 0.000029664 0.000000594 0.000053333 11 6 -0.000032180 -0.000042205 0.000019968 12 6 0.000002391 -0.000050267 -0.000020583 13 6 -0.000015483 0.000065528 -0.000039287 14 6 -0.000034490 -0.000043549 -0.000000521 15 6 0.000022615 0.000003007 0.000004781 16 6 0.000075809 0.000017696 0.000007779 17 6 0.000006404 0.000035972 -0.000019456 18 6 0.000005415 -0.000032821 0.000031315 19 6 0.000012262 -0.000006231 0.000001512 20 6 -0.000000070 0.000001414 -0.000004180 21 6 -0.000004884 -0.000001637 -0.000034455 22 6 0.000029928 -0.000013614 -0.000004386 23 6 -0.000023864 0.000007671 0.000007401 24 6 0.000004012 -0.000003154 0.000007183 25 6 -0.000013899 0.000012930 0.000011886 26 6 -0.000004063 -0.000014418 0.000014617 27 6 0.000008751 0.000009183 -0.000007060 28 6 -0.000035600 0.000004701 0.000040627 29 6 0.000006262 0.000001835 -0.000006284 30 6 0.000002927 0.000003041 -0.000013890 31 6 -0.000020978 0.000005618 0.000021443 32 1 0.000008308 0.000005006 -0.000000909 33 1 -0.000010704 0.000003250 0.000005172 34 1 -0.000011058 -0.000029264 0.000049080 35 1 0.000005287 -0.000011105 0.000010019 36 1 0.000004581 0.000002754 0.000001723 37 1 -0.000000803 -0.000004709 0.000001256 38 1 0.000002355 -0.000001673 -0.000004989 39 1 -0.000006326 0.000000324 0.000004080 40 1 -0.000005503 -0.000001370 -0.000001963 41 1 0.000002237 -0.000002946 -0.000007227 42 1 -0.000002581 0.000001338 0.000001921 43 1 0.000001333 0.000001356 -0.000001460 44 1 -0.000001639 0.000004687 -0.000008545 45 1 0.000005137 0.000007598 0.000007975 46 1 -0.000008098 -0.000000615 -0.000005457 47 1 -0.000010508 -0.000004727 -0.000000900 48 1 -0.000003383 0.000005691 0.000009532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075809 RMS 0.000020357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058171 RMS 0.000011542 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.24D-07 DEPred=-5.58D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.10D-02 DXMaxT set to 7.56D-02 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00203 0.00291 0.00317 0.00609 0.00808 Eigenvalues --- 0.00934 0.01146 0.01287 0.01568 0.01609 Eigenvalues --- 0.01792 0.01877 0.02060 0.02069 0.02074 Eigenvalues --- 0.02130 0.02137 0.02154 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02250 0.02260 0.02264 Eigenvalues --- 0.02374 0.02465 0.02497 0.02959 0.03204 Eigenvalues --- 0.04367 0.04570 0.04792 0.05110 0.05428 Eigenvalues --- 0.05546 0.05617 0.05867 0.05960 0.06561 Eigenvalues --- 0.06978 0.08235 0.08523 0.09623 0.12730 Eigenvalues --- 0.15525 0.15737 0.15795 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16020 0.16028 0.16156 0.16864 0.18206 Eigenvalues --- 0.19003 0.19274 0.20688 0.22029 0.22088 Eigenvalues --- 0.22344 0.22878 0.23016 0.23431 0.23630 Eigenvalues --- 0.23964 0.24589 0.24875 0.24953 0.24993 Eigenvalues --- 0.25037 0.25118 0.25149 0.25806 0.26527 Eigenvalues --- 0.27566 0.27669 0.29139 0.29651 0.30624 Eigenvalues --- 0.31118 0.32742 0.33668 0.34388 0.34468 Eigenvalues --- 0.34535 0.34606 0.34710 0.34795 0.35324 Eigenvalues --- 0.35414 0.35447 0.35475 0.35486 0.35496 Eigenvalues --- 0.35671 0.35818 0.35870 0.35976 0.36223 Eigenvalues --- 0.38790 0.39764 0.40963 0.41621 0.42343 Eigenvalues --- 0.42968 0.43261 0.45365 0.46200 0.46564 Eigenvalues --- 0.46745 0.46864 0.46943 0.47360 0.47556 Eigenvalues --- 0.47690 0.47998 0.50063 0.50668 0.52075 Eigenvalues --- 0.53333 0.53992 0.55144 0.56354 0.59665 Eigenvalues --- 0.63077 0.65056 1.25809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.63405835D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07256 0.09386 -0.04665 -0.04916 -0.24209 RFO-DIIS coefs: -0.09382 0.27960 -0.01634 -0.01955 0.02159 Iteration 1 RMS(Cart)= 0.00100250 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28275 0.00002 0.00010 0.00002 0.00012 3.28287 R2 3.24028 -0.00001 0.00001 -0.00002 -0.00001 3.24027 R3 2.55956 -0.00002 0.00000 -0.00003 -0.00002 2.55954 R4 2.54130 0.00003 0.00003 0.00003 0.00005 2.54135 R5 2.65322 0.00002 -0.00004 0.00007 0.00004 2.65325 R6 1.84801 0.00006 -0.00019 0.00017 -0.00002 1.84799 R7 2.55198 0.00005 -0.00001 0.00008 0.00007 2.55205 R8 2.54307 -0.00004 0.00002 -0.00008 -0.00006 2.54301 R9 2.73308 0.00002 0.00003 0.00002 0.00006 2.73313 R10 2.49787 -0.00001 -0.00001 -0.00000 -0.00001 2.49786 R11 2.56657 0.00000 0.00001 0.00000 0.00001 2.56658 R12 2.49888 0.00005 -0.00002 0.00008 0.00006 2.49894 R13 2.46632 -0.00003 -0.00004 -0.00004 -0.00008 2.46624 R14 2.60524 0.00001 0.00002 0.00001 0.00003 2.60527 R15 2.19815 -0.00000 0.00001 -0.00000 0.00000 2.19816 R16 2.04457 0.00001 -0.00001 0.00002 0.00001 2.04458 R17 2.04288 0.00000 -0.00000 0.00002 0.00001 2.04289 R18 2.93702 -0.00001 -0.00003 -0.00003 -0.00006 2.93696 R19 2.06185 0.00001 0.00001 0.00000 0.00001 2.06186 R20 2.06220 0.00000 -0.00000 0.00002 0.00001 2.06221 R21 2.95935 0.00003 -0.00002 0.00011 0.00008 2.95943 R22 2.88194 -0.00001 -0.00006 -0.00002 -0.00008 2.88186 R23 2.89977 -0.00001 -0.00002 -0.00000 -0.00003 2.89975 R24 2.84285 -0.00001 -0.00000 -0.00005 -0.00005 2.84280 R25 2.06619 -0.00001 -0.00001 -0.00002 -0.00003 2.06616 R26 2.06449 -0.00001 -0.00000 -0.00002 -0.00002 2.06447 R27 2.06540 0.00001 -0.00000 0.00003 0.00003 2.06543 R28 2.06492 -0.00001 0.00001 -0.00002 -0.00002 2.06491 R29 2.59251 -0.00000 0.00000 -0.00001 -0.00001 2.59250 R30 2.04205 -0.00000 0.00000 -0.00001 -0.00000 2.04205 R31 2.77687 -0.00001 0.00002 -0.00003 -0.00001 2.77686 R32 2.70040 0.00001 -0.00001 0.00003 0.00002 2.70042 R33 2.65176 -0.00002 0.00000 -0.00005 -0.00005 2.65171 R34 2.65065 -0.00002 0.00003 -0.00005 -0.00003 2.65062 R35 2.61762 0.00002 -0.00000 0.00003 0.00003 2.61765 R36 2.05039 -0.00000 -0.00000 0.00000 -0.00000 2.05039 R37 2.65115 -0.00003 0.00001 -0.00007 -0.00006 2.65110 R38 2.04969 -0.00000 0.00000 -0.00001 -0.00001 2.04967 R39 2.64926 -0.00001 0.00001 -0.00003 -0.00001 2.64925 R40 2.61949 0.00001 -0.00001 0.00003 0.00002 2.61951 R41 2.04995 -0.00001 0.00000 -0.00002 -0.00002 2.04993 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63801 0.00000 0.00001 0.00000 0.00001 2.63802 R44 2.63951 0.00002 -0.00003 0.00004 0.00001 2.63952 R45 2.62041 -0.00002 -0.00001 -0.00004 -0.00005 2.62037 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.61983 -0.00000 0.00001 -0.00001 0.00000 2.61983 R48 2.62937 -0.00001 -0.00001 -0.00001 -0.00002 2.62935 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61853 0.00002 0.00001 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0.98902 D63 2.36428 -0.00000 -0.00136 0.00000 -0.00135 2.36293 D64 -0.80576 -0.00001 -0.00138 -0.00008 -0.00146 -0.80721 D65 -1.76772 0.00000 -0.00140 0.00006 -0.00134 -1.76906 D66 1.34543 -0.00000 -0.00143 -0.00002 -0.00145 1.34398 D67 0.30388 0.00000 -0.00145 0.00012 -0.00133 0.30255 D68 -2.86616 -0.00000 -0.00148 0.00004 -0.00144 -2.86760 D69 -0.01323 0.00001 0.00004 0.00019 0.00022 -0.01301 D70 -3.13964 0.00001 0.00019 -0.00001 0.00018 -3.13946 D71 3.10348 0.00000 0.00010 0.00010 0.00020 3.10368 D72 -0.02293 -0.00000 0.00026 -0.00011 0.00016 -0.02277 D73 2.86559 0.00001 0.00060 0.00049 0.00109 2.86668 D74 -0.27705 0.00001 0.00055 0.00052 0.00107 -0.27599 D75 -0.29197 0.00001 0.00043 0.00071 0.00114 -0.29083 D76 2.84857 0.00001 0.00039 0.00073 0.00112 2.84969 D77 3.13035 0.00000 -0.00009 0.00013 0.00004 3.13039 D78 -0.02997 0.00000 -0.00004 0.00012 0.00008 -0.02989 D79 -0.01021 0.00000 -0.00004 0.00011 0.00007 -0.01014 D80 3.11266 0.00000 0.00000 0.00010 0.00010 3.11276 D81 -3.13354 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0.00012 -0.00000 -0.00002 0.00000 -0.00002 0.00011 D118 -3.14078 -0.00000 -0.00005 -0.00003 -0.00008 -3.14086 D119 -3.14145 0.00000 0.00000 0.00003 0.00003 -3.14142 D120 0.00084 -0.00000 -0.00002 -0.00001 -0.00003 0.00080 D121 3.13875 -0.00001 -0.00013 -0.00003 -0.00016 3.13859 D122 -0.00065 -0.00000 0.00003 -0.00009 -0.00006 -0.00072 D123 -0.00352 -0.00001 -0.00010 0.00000 -0.00010 -0.00362 D124 3.14026 0.00000 0.00006 -0.00006 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.005697 0.000006 NO RMS Displacement 0.001003 0.000004 NO Predicted change in Energy=-1.254741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965503 7.978568 6.698825 2 9 0 -1.993309 10.817230 2.789875 3 9 0 2.391527 9.345312 -0.041361 4 8 0 1.083894 8.428597 4.480578 5 7 0 1.110580 11.214765 5.090951 6 7 0 2.125321 10.941225 5.939065 7 7 0 2.680550 12.652108 4.566584 8 7 0 -0.489119 7.380027 6.492162 9 7 0 3.765995 4.199371 11.972379 10 6 0 3.039254 11.828041 5.584859 11 6 0 1.459104 12.232518 4.282482 12 6 0 -0.109938 10.439126 5.114205 13 6 0 -0.053183 9.196435 4.182566 14 6 0 -1.352360 8.344436 4.379528 15 6 0 -1.369329 7.119321 3.455714 16 6 0 -1.475183 7.895400 5.810031 17 6 0 -2.183641 7.276765 8.053920 18 6 0 -0.863897 7.030105 7.771915 19 6 0 2.981037 4.681639 11.262219 20 6 0 0.123790 6.433543 8.681788 21 6 0 -0.109290 6.365397 10.063841 22 6 0 0.821230 5.789501 10.913110 23 6 0 2.016299 5.273567 10.389896 24 6 0 2.264805 5.343061 9.011928 25 6 0 1.324469 5.918363 8.171513 26 6 0 0.071895 9.646083 2.730727 27 6 0 1.188471 9.284949 1.974686 28 6 0 1.303176 9.709519 0.659640 29 6 0 0.339287 10.493109 0.044106 30 6 0 -0.779286 10.860511 0.785583 31 6 0 -0.891849 10.436149 2.099879 32 1 0 3.996812 11.884952 6.085307 33 1 0 0.801014 12.633291 3.524211 34 1 0 0.898608 7.980766 5.329949 35 1 0 -2.210801 8.979216 4.143783 36 1 0 -2.733849 7.068631 8.960373 37 1 0 -1.018351 6.781006 10.485907 38 1 0 0.632994 5.744250 11.980333 39 1 0 3.188848 4.944088 8.607315 40 1 0 1.512079 5.965408 7.104707 41 1 0 1.961135 8.672273 2.421871 42 1 0 0.462431 10.806040 -0.986587 43 1 0 -1.565827 11.471705 0.356893 44 1 0 -0.941968 11.087881 4.836136 45 1 0 -0.252089 10.115142 6.146539 46 1 0 -0.489584 6.497044 3.635470 47 1 0 -2.264657 6.519293 3.637246 48 1 0 -1.370954 7.427288 2.407310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927784 0.000000 3 F 8.717561 5.423027 0.000000 4 O 4.639047 4.246554 4.795644 0.000000 5 N 5.447264 3.884213 5.610375 2.852368 0.000000 6 N 5.938944 5.186123 6.195425 3.086269 1.350489 7 N 7.633239 5.326202 5.679048 4.516055 2.192195 8 N 2.556059 5.271041 7.405902 2.760496 4.384934 9 N 9.349105 12.699764 13.141531 9.011498 10.179441 10 C 7.219174 5.844687 6.183676 4.074198 2.083228 11 C 6.596359 4.018714 5.282138 3.827511 1.345701 12 C 4.088963 3.015387 5.833834 2.422591 1.446312 13 C 4.036875 2.886287 4.882657 1.404041 2.500633 14 C 2.848724 3.008741 5.879006 2.439800 3.848504 15 C 3.715352 3.808835 5.597197 2.963588 5.059310 16 C 1.737218 4.234016 7.161877 2.932681 4.268657 17 C 1.714678 6.346754 9.525998 4.977176 5.927809 18 C 2.543197 6.359135 8.775264 4.072170 5.347663 19 C 8.188751 11.583186 12.242070 7.976810 9.179591 20 C 3.982835 7.642870 9.471767 4.748917 6.060359 21 C 4.699320 8.733780 10.828162 6.070693 7.052240 22 C 6.073842 9.959249 11.623685 6.957822 7.963338 23 C 6.764568 10.225921 11.204063 6.763404 8.012301 24 C 6.297021 9.317296 9.899299 5.607871 7.154244 25 C 4.981678 7.998035 8.962918 4.470140 6.130864 26 C 5.268035 2.374900 3.627069 2.359744 3.018326 27 C 6.424922 3.624381 2.348496 2.650239 3.666247 28 C 7.595365 4.078203 1.344826 4.035891 4.683950 29 C 7.844096 3.617361 2.352963 4.949640 5.156193 30 C 6.931924 2.343696 3.610224 4.799858 4.715219 31 C 5.611599 1.354449 4.068832 3.688028 3.682727 32 H 8.006877 6.919642 6.823692 4.796524 3.125417 33 H 6.777261 3.412560 5.104296 4.321355 2.136053 34 H 4.099412 4.781285 5.739492 0.977914 3.249739 35 H 2.845893 2.293178 6.231443 3.357325 4.114168 36 H 2.448724 7.257785 10.605846 6.040963 6.851459 37 H 4.423522 8.744745 11.358975 6.572517 7.300419 38 H 6.770206 10.821142 12.672064 7.978431 8.810120 39 H 7.122249 9.756595 9.736842 5.796774 7.483676 40 H 4.926083 7.378733 7.953834 3.624458 5.636681 41 H 6.560894 4.513745 2.589542 2.251045 3.783081 42 H 8.877550 4.504714 2.597805 5.994026 6.125654 43 H 7.374361 2.555481 4.510078 5.769429 5.444307 44 H 4.151160 2.316409 6.159441 3.361894 2.072193 45 H 3.497512 3.846032 6.772846 2.721160 2.044578 46 H 4.208234 4.651905 5.471062 2.630767 5.189975 47 H 3.463225 4.389069 6.572563 3.945813 5.962628 48 H 4.611247 3.467765 4.881708 3.365611 5.263547 6 7 8 9 10 6 N 0.000000 7 N 2.262543 0.000000 8 N 4.452341 6.445889 0.000000 9 N 9.194851 11.290383 7.632519 0.000000 10 C 1.321809 1.358175 5.749560 9.976230 0.000000 11 C 2.203531 1.322384 5.676700 11.357276 2.087262 12 C 2.434929 3.603331 3.376482 10.049475 3.473904 13 C 3.297796 4.422945 2.970456 10.011890 4.295922 14 C 4.611911 5.903845 2.477597 10.051393 5.733637 15 C 5.743393 6.946027 3.172184 10.364904 6.792710 16 C 4.717767 6.437589 1.305080 8.894105 5.991370 17 C 6.038877 8.044637 2.306764 7.760337 7.354523 18 C 5.252773 7.378629 1.378649 6.862423 6.560334 19 C 8.261394 10.413942 6.486657 1.163215 9.127259 20 C 5.643391 7.883050 2.462916 5.393067 6.869608 21 C 6.553279 8.804872 3.732377 4.832393 7.734022 22 C 7.278876 9.530521 4.877660 3.510299 8.353074 23 C 7.207228 9.423113 5.089855 2.592217 8.191211 24 C 6.387597 8.564818 4.252359 3.510821 7.375604 25 C 5.554668 7.757435 2.871547 4.833484 6.674996 26 C 4.023354 4.383108 4.426978 11.345535 4.659638 27 C 4.397412 4.503553 5.181758 11.509152 4.788117 28 C 5.483188 5.081358 6.531246 12.822062 5.635591 29 C 6.175861 5.531329 7.207979 13.915357 6.306490 30 C 5.916218 5.429204 6.690516 13.790387 6.208898 31 C 4.908947 4.874130 5.366024 12.572158 5.434705 32 H 2.101068 2.151184 6.370515 9.683958 1.081945 33 H 3.232398 2.149314 6.170085 12.300149 3.147129 34 H 3.261926 5.057616 1.907200 8.163500 4.410087 35 H 5.086695 6.131412 3.322120 10.947873 6.144557 36 H 6.909184 8.932878 3.350798 7.717046 8.208215 37 H 6.918372 9.120861 4.072950 5.635992 8.121391 38 H 8.107559 10.338020 5.835660 3.493194 9.149027 39 H 6.649534 8.717766 4.892352 3.494475 7.519736 40 H 5.147188 7.247024 2.526094 5.647411 6.246012 41 H 4.188765 4.577821 4.923506 10.699373 4.596271 42 H 7.123773 6.258253 8.280984 14.916314 7.132210 43 H 6.713168 6.094799 7.452694 14.704920 6.976058 44 H 3.262855 3.955010 4.086034 10.979182 4.118077 45 H 2.525378 4.187221 2.767037 9.223977 3.752658 46 H 5.647567 6.985809 2.990042 9.638118 6.683737 47 H 6.642571 7.932853 3.470438 10.546338 7.752901 48 H 6.086459 6.955278 4.179220 11.326881 6.993810 11 12 13 14 15 11 C 0.000000 12 C 2.523868 0.000000 13 C 3.393346 1.554173 0.000000 14 C 4.799054 2.543834 1.566063 0.000000 15 C 5.901556 3.918899 2.564168 1.534480 0.000000 16 C 5.454726 2.969615 2.522581 1.504346 2.481191 17 C 7.214764 4.789854 4.817817 3.915623 4.672407 18 C 6.681135 4.387858 4.270089 3.670742 4.346609 19 C 10.394651 8.972227 8.928121 8.919968 9.263341 20 C 7.400343 5.369076 5.282792 4.933555 5.478279 21 C 8.384932 6.410473 6.527428 6.145993 6.769301 22 C 9.267393 7.490887 7.594209 7.344377 7.885412 23 C 9.275665 7.683541 7.629062 7.543382 7.934240 24 C 8.395322 6.841165 6.598810 6.599338 6.872666 25 C 7.416957 5.642868 5.343723 5.237403 5.562158 26 C 3.319930 2.518521 1.525013 2.537978 2.997876 27 C 3.753308 3.588115 2.534615 3.622658 3.664114 28 C 4.417558 4.729944 3.809722 4.770000 4.655045 29 C 4.716287 5.090248 4.354567 5.125851 5.093220 30 C 4.372767 4.400291 3.851736 4.424420 4.634032 31 C 3.676639 3.114090 2.564729 3.127960 3.614917 32 H 3.132243 4.460812 5.220250 6.637663 7.643394 33 H 1.081053 2.858719 3.602092 4.874717 5.926124 34 H 4.414605 2.665942 1.923602 2.470306 3.065678 35 H 4.906263 2.736181 2.168871 1.093364 2.154234 36 H 8.131989 5.747883 5.877155 4.951800 5.671486 37 H 8.622022 6.562183 6.818941 6.312190 7.047074 38 H 10.101336 8.350900 8.555325 8.274952 8.863929 39 H 8.649706 7.299264 6.940578 7.075246 7.214403 40 H 6.873458 5.158216 4.629091 4.614259 4.790530 41 H 4.048364 3.828809 2.726220 3.862531 3.817392 42 H 5.548990 6.138559 5.438459 6.176419 6.056508 43 H 5.013910 5.081127 4.701141 5.099704 5.346453 44 H 2.716960 1.091091 2.189671 2.811299 4.223467 45 H 3.299419 1.091277 2.177332 2.732823 4.178960 46 H 6.091934 4.227387 2.788632 2.170452 1.092470 47 H 6.850084 4.710553 3.514979 2.171270 1.092977 48 H 5.883514 4.241299 2.831596 2.175122 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433035 0.000000 18 C 2.229662 1.371894 0.000000 19 C 7.740317 6.610730 5.699213 0.000000 20 C 3.597322 2.535641 1.469449 4.229852 0.000000 21 C 4.722443 3.028746 2.502837 3.717698 1.403225 22 C 5.979108 4.406378 3.774369 2.452346 2.424873 23 C 6.327686 5.206638 4.270220 1.429002 2.800851 24 C 5.545637 4.944256 3.764642 2.452402 2.425302 25 C 4.162129 3.763764 2.486884 3.718355 1.402648 26 C 3.865289 6.248000 5.756094 10.290537 6.763005 27 C 4.871937 7.236092 6.550145 10.519601 7.365411 28 C 6.126732 8.529453 7.903159 11.853669 8.745161 29 C 6.579232 8.992617 8.553308 12.907288 9.546522 30 C 5.875478 8.224608 7.967936 12.731001 9.097453 31 C 4.534414 6.863020 6.616185 11.491827 7.770064 32 H 6.777539 7.956685 7.073944 8.928602 7.173555 33 H 5.731811 7.623569 7.225691 11.307432 8.092967 34 H 2.423355 4.173235 3.158065 7.100181 3.772143 35 H 2.119475 4.264769 4.333189 9.802881 5.703004 36 H 3.491768 1.080604 2.215996 6.607280 2.940586 37 H 4.828498 2.741941 2.729773 4.583133 2.163345 38 H 6.866184 5.069394 4.648106 2.675469 3.408051 39 H 6.187748 5.883134 4.634016 2.675925 3.408607 40 H 3.784810 4.034725 2.687751 4.592472 2.152598 41 H 4.887887 7.130680 6.269011 9.752800 6.897414 42 H 7.643311 10.059237 9.629548 13.924256 10.616539 43 H 6.521878 8.787687 8.671970 13.627366 9.876323 44 H 3.380048 5.140087 5.009035 9.885567 6.130884 45 H 2.556649 3.927516 3.540284 8.133034 4.485861 46 H 2.766861 4.795884 4.187415 8.573693 5.083856 47 H 2.690340 4.481890 4.395286 9.435809 5.582063 48 H 3.436351 5.706779 5.403133 10.241476 6.526168 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411749 1.402900 0.000000 24 C 2.790703 2.428520 1.401920 0.000000 25 C 2.415866 2.790378 2.411558 1.386183 0.000000 26 C 8.035564 9.076680 9.031194 7.923278 6.713195 27 C 8.697263 9.604605 9.359072 8.137552 7.053585 28 C 10.080537 10.987833 10.717467 9.473722 8.414366 29 C 10.845936 11.852909 11.708602 10.519147 9.378360 30 C 10.331554 11.438689 11.457402 10.362505 9.132501 31 C 8.978201 10.109353 10.189894 9.147701 7.885885 32 H 7.946968 8.399198 8.134023 7.373012 6.862497 33 H 9.103950 10.071430 10.138051 9.241492 8.183012 34 H 5.102451 5.998276 5.846471 4.730851 3.536856 35 H 6.804078 8.074112 8.403222 7.546623 6.171674 36 H 2.932659 4.252992 5.275385 5.288364 4.291312 37 H 1.085017 2.132990 3.389792 3.875490 3.404318 38 H 2.147033 1.084641 2.159760 3.411039 3.874992 39 H 3.875474 3.411308 2.158940 1.084779 2.148265 40 H 3.397837 3.874551 3.394900 2.142756 1.084198 41 H 8.246699 9.039408 8.662775 7.389501 6.406852 42 H 11.923009 12.918870 12.745475 11.535294 10.416492 43 H 11.064390 12.223715 12.325165 11.275800 10.013077 44 H 7.093948 8.252957 8.567487 7.792534 6.556325 45 H 5.424595 6.525595 6.825871 6.108844 4.919249 46 H 6.440956 7.428519 7.307436 6.150174 4.919487 47 H 6.780148 7.936844 8.091767 7.126483 5.813993 48 H 7.832105 8.935136 8.934969 7.822003 6.539740 26 27 28 29 30 26 C 0.000000 27 C 1.395979 0.000000 28 C 2.410286 1.386638 0.000000 29 C 2.829644 2.430618 1.386354 0.000000 30 C 2.446003 2.787190 2.382707 1.391394 0.000000 31 C 1.396773 2.380896 2.724044 2.396903 1.385687 32 H 5.627674 5.616404 6.436307 7.197974 7.207473 33 H 3.175633 3.709790 4.123879 4.111532 3.624939 34 H 3.195730 3.611468 4.996404 5.879188 5.635559 35 H 2.766251 4.043947 5.002063 5.059859 4.106825 36 H 7.302325 8.312429 9.600731 10.033495 9.220947 37 H 8.339072 9.142247 10.512907 11.164861 10.525959 38 H 10.054568 10.628173 12.013767 12.849570 12.389233 39 H 8.146069 8.175350 9.456778 10.594347 10.579681 40 H 5.895184 6.118921 7.456602 8.469216 8.315270 41 H 2.147772 1.082753 2.148080 3.405819 3.869849 42 H 3.913623 3.407344 2.149250 1.084167 2.164582 43 H 3.413227 3.871087 3.380553 2.164473 1.084427 44 H 2.745806 3.997153 4.937983 4.995890 4.060190 45 H 3.463055 4.490967 5.717468 6.142660 5.438140 46 H 3.324193 3.653284 4.731759 5.436309 5.219734 47 H 4.007252 4.726209 5.636765 5.956710 5.402266 48 H 2.666358 3.191978 3.926054 4.231893 3.842797 31 32 33 34 35 31 C 0.000000 32 H 6.471605 0.000000 33 H 3.118002 4.163214 0.000000 34 H 4.434861 5.041042 4.991613 0.000000 35 H 2.835460 7.123713 4.775685 3.474524 0.000000 36 H 7.861267 8.761550 8.544738 5.216005 5.208018 37 H 9.148855 8.400442 9.274942 5.630103 6.817375 38 H 11.043660 9.152859 10.908397 7.021407 8.942242 39 H 9.442539 7.428926 9.521741 5.020731 8.084651 40 H 7.128443 6.500314 7.601726 2.754593 5.631159 41 H 3.369637 5.280725 4.272083 3.172392 4.523743 42 H 3.390748 7.979197 4.878605 6.933330 6.066643 43 H 2.136498 7.995527 4.121058 6.556782 4.579195 44 H 2.813249 5.156288 2.673467 3.644960 2.556513 45 H 4.109476 4.603166 3.785063 2.558609 3.022898 46 H 4.246928 7.426911 6.271486 2.645707 3.063029 47 H 4.426043 8.601703 6.840474 3.873937 2.512110 48 H 3.062238 7.887417 5.750424 3.741533 2.475715 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.712725 2.456647 0.000000 39 H 6.302116 4.960232 4.306959 0.000000 40 H 4.763244 4.301254 4.959176 2.472343 0.000000 41 H 8.207713 8.802438 10.084715 7.325733 5.427498 42 H 11.096236 12.247929 13.920914 11.568872 9.486967 43 H 9.735050 11.175837 13.143170 11.544964 9.237197 44 H 6.031130 7.104570 9.059495 8.308527 6.116248 45 H 4.833014 5.525735 7.343107 6.680963 4.609845 46 H 5.806723 6.876680 8.453616 6.376659 4.040409 47 H 5.371926 6.966056 8.865899 7.544771 5.156918 48 H 6.702892 8.112074 9.924273 8.086911 5.702150 41 42 43 44 45 41 H 0.000000 42 H 4.291464 0.000000 43 H 4.953828 2.522277 0.000000 44 H 4.482393 5.996322 4.538738 0.000000 45 H 4.566551 7.202039 6.089842 1.771809 0.000000 46 H 3.494347 6.390398 6.054305 4.766763 4.410499 47 H 4.895894 6.869719 5.981259 4.904980 4.824635 48 H 3.557108 5.127943 4.538667 4.413974 4.739014 46 47 48 46 H 0.000000 47 H 1.775214 0.000000 48 H 1.774977 1.770848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293211 0.0722029 0.0655526 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1306629660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.002033 0.000373 -0.000175 Rot= 1.000000 -0.000006 -0.000022 0.000049 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3305 3040. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2083 977. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989302 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001266 -0.000006427 0.000012427 2 9 0.000009734 -0.000006358 -0.000000899 3 9 0.000007148 -0.000000935 -0.000007048 4 8 0.000022546 -0.000000004 -0.000033170 5 7 0.000002386 0.000020281 -0.000004417 6 7 0.000001512 0.000007390 0.000027809 7 7 -0.000007191 0.000028375 0.000010575 8 7 -0.000005790 0.000007957 -0.000016327 9 7 -0.000001099 0.000006453 -0.000004261 10 6 -0.000004020 -0.000034318 -0.000022784 11 6 0.000008288 -0.000024451 -0.000007423 12 6 0.000002868 -0.000013065 -0.000005310 13 6 0.000005884 0.000028818 -0.000017578 14 6 -0.000010942 -0.000022889 -0.000006273 15 6 0.000004055 0.000003303 0.000004257 16 6 0.000002724 0.000000380 0.000008188 17 6 -0.000002115 0.000020393 -0.000014999 18 6 0.000003808 -0.000014058 0.000018616 19 6 -0.000000802 -0.000015948 0.000003585 20 6 0.000001670 0.000003603 -0.000011768 21 6 -0.000004486 -0.000003559 -0.000006312 22 6 0.000003598 0.000000082 -0.000002029 23 6 -0.000002358 0.000004898 0.000000502 24 6 -0.000001909 0.000001571 -0.000004310 25 6 0.000001288 0.000005285 0.000005159 26 6 -0.000003326 0.000004894 0.000005383 27 6 0.000006394 0.000000692 -0.000003869 28 6 -0.000013835 0.000002451 0.000010714 29 6 0.000005721 0.000001346 -0.000001883 30 6 0.000000315 0.000001184 -0.000000142 31 6 -0.000013795 0.000010824 0.000003481 32 1 -0.000000066 0.000000755 -0.000000492 33 1 -0.000001621 0.000000628 0.000000611 34 1 -0.000003238 -0.000026017 0.000052251 35 1 -0.000001341 0.000004171 0.000003913 36 1 -0.000002025 0.000000604 -0.000000200 37 1 0.000000774 -0.000005369 0.000004010 38 1 -0.000001297 -0.000001079 -0.000000459 39 1 -0.000000630 -0.000001157 -0.000001527 40 1 0.000001005 -0.000004851 -0.000000530 41 1 -0.000002304 -0.000000101 -0.000001645 42 1 -0.000000948 0.000000510 0.000000836 43 1 0.000000328 0.000001150 -0.000000720 44 1 0.000000046 0.000002214 0.000001367 45 1 -0.000000169 0.000003603 0.000003039 46 1 -0.000001891 0.000001799 -0.000001384 47 1 -0.000001810 0.000000960 -0.000001053 48 1 -0.000001819 0.000004011 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052251 RMS 0.000010394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057956 RMS 0.000006153 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.00D-07 DEPred=-1.25D-07 R= 7.98D-01 Trust test= 7.98D-01 RLast= 4.91D-03 DXMaxT set to 7.56D-02 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00170 0.00304 0.00323 0.00601 0.00808 Eigenvalues --- 0.00948 0.01064 0.01302 0.01565 0.01616 Eigenvalues --- 0.01792 0.01874 0.02055 0.02068 0.02083 Eigenvalues --- 0.02130 0.02137 0.02166 0.02172 0.02174 Eigenvalues --- 0.02175 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02246 0.02255 0.02260 0.02266 Eigenvalues --- 0.02369 0.02475 0.02505 0.03059 0.03733 Eigenvalues --- 0.04370 0.04611 0.04820 0.05190 0.05461 Eigenvalues --- 0.05541 0.05605 0.05940 0.06161 0.06573 Eigenvalues --- 0.06956 0.08300 0.08527 0.09595 0.12688 Eigenvalues --- 0.15250 0.15713 0.15823 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16014 0.16034 0.16178 0.16788 0.18209 Eigenvalues --- 0.18959 0.19297 0.20588 0.22028 0.22308 Eigenvalues --- 0.22324 0.22884 0.23266 0.23400 0.23724 Eigenvalues --- 0.23966 0.24560 0.24794 0.24972 0.24991 Eigenvalues --- 0.25020 0.25060 0.25233 0.25808 0.26775 Eigenvalues --- 0.27597 0.28211 0.29154 0.29687 0.30608 Eigenvalues --- 0.31113 0.33232 0.33884 0.34462 0.34500 Eigenvalues --- 0.34540 0.34618 0.34702 0.34794 0.35322 Eigenvalues --- 0.35414 0.35447 0.35465 0.35488 0.35493 Eigenvalues --- 0.35669 0.35824 0.35881 0.35992 0.36305 Eigenvalues --- 0.38962 0.39942 0.40977 0.41624 0.42342 Eigenvalues --- 0.42948 0.43236 0.45373 0.46360 0.46466 Eigenvalues --- 0.46736 0.46771 0.46881 0.47367 0.47604 Eigenvalues --- 0.47717 0.47999 0.49771 0.51156 0.52212 Eigenvalues --- 0.52926 0.53984 0.54945 0.56989 0.59423 Eigenvalues --- 0.62778 0.66594 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.15657455D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08677 0.07748 -0.12726 -0.07243 0.00176 RFO-DIIS coefs: -0.05626 0.04184 0.02705 0.00390 0.01715 Iteration 1 RMS(Cart)= 0.00040946 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28287 0.00000 0.00006 -0.00000 0.00005 3.28292 R2 3.24027 -0.00001 0.00002 -0.00005 -0.00004 3.24023 R3 2.55954 -0.00001 -0.00001 -0.00002 -0.00002 2.55951 R4 2.54135 0.00001 0.00001 0.00001 0.00003 2.54138 R5 2.65325 0.00003 -0.00001 0.00007 0.00007 2.65332 R6 1.84799 0.00006 -0.00005 0.00013 0.00008 1.84807 R7 2.55205 0.00000 0.00002 0.00001 0.00003 2.55208 R8 2.54301 -0.00001 -0.00002 -0.00001 -0.00003 2.54298 R9 2.73313 -0.00000 0.00000 0.00002 0.00002 2.73315 R10 2.49786 -0.00001 -0.00001 -0.00001 -0.00001 2.49784 R11 2.56658 0.00001 0.00001 0.00001 0.00002 2.56660 R12 2.49894 -0.00000 0.00001 0.00001 0.00001 2.49896 R13 2.46624 -0.00001 -0.00003 -0.00001 -0.00004 2.46620 R14 2.60527 0.00000 0.00002 0.00000 0.00002 2.60529 R15 2.19816 -0.00001 0.00000 -0.00000 0.00000 2.19816 R16 2.04458 -0.00000 0.00000 -0.00000 0.00000 2.04458 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00001 -0.00005 0.00004 -0.00002 2.93695 R19 2.06186 0.00000 0.00000 -0.00000 0.00000 2.06186 R20 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06222 R21 2.95943 0.00002 -0.00002 0.00012 0.00009 2.95953 R22 2.88186 0.00000 -0.00007 0.00006 -0.00002 2.88184 R23 2.89975 -0.00001 -0.00001 -0.00002 -0.00003 2.89971 R24 2.84280 -0.00001 -0.00002 0.00000 -0.00002 2.84278 R25 2.06616 0.00000 0.00000 -0.00001 -0.00001 2.06615 R26 2.06447 -0.00000 -0.00001 -0.00000 -0.00001 2.06446 R27 2.06543 0.00000 0.00001 -0.00000 0.00001 2.06543 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00001 2.06490 R29 2.59250 0.00000 -0.00001 0.00001 0.00001 2.59251 R30 2.04205 0.00000 -0.00000 0.00001 0.00000 2.04205 R31 2.77686 -0.00001 0.00001 -0.00003 -0.00002 2.77684 R32 2.70042 0.00000 0.00000 -0.00000 0.00000 2.70042 R33 2.65171 -0.00000 -0.00002 0.00001 -0.00001 2.65170 R34 2.65062 -0.00000 -0.00001 0.00001 0.00000 2.65062 R35 2.61765 -0.00000 0.00001 -0.00001 0.00001 2.61766 R36 2.05039 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65110 -0.00000 -0.00002 0.00001 -0.00002 2.65108 R38 2.04967 0.00000 -0.00001 0.00000 -0.00000 2.04967 R39 2.64925 0.00000 -0.00001 0.00001 0.00000 2.64925 R40 2.61951 -0.00000 0.00001 -0.00001 -0.00000 2.61950 R41 2.04993 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63802 0.00000 0.00000 0.00001 0.00001 2.63803 R44 2.63952 0.00000 -0.00002 0.00003 0.00001 2.63953 R45 2.62037 -0.00000 -0.00002 0.00000 -0.00002 2.62035 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.61983 -0.00000 0.00001 -0.00001 0.00000 2.61983 R48 2.62935 0.00000 -0.00001 -0.00000 -0.00001 2.62934 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00001 0.00000 0.00002 2.61859 R51 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 A1 1.56435 -0.00000 -0.00002 -0.00000 -0.00002 1.56433 A2 1.85599 0.00001 -0.00004 0.00009 0.00006 1.85605 A3 1.91333 0.00001 0.00000 0.00000 0.00001 1.91334 A4 2.11223 0.00000 -0.00003 0.00002 -0.00000 2.11222 A5 2.25727 -0.00001 0.00002 -0.00003 -0.00001 2.25726 A6 1.78785 -0.00001 -0.00000 -0.00001 -0.00001 1.78783 A7 1.78493 -0.00001 -0.00000 -0.00001 -0.00002 1.78491 A8 1.96061 -0.00000 0.00003 -0.00002 0.00000 1.96061 A9 2.01017 0.00001 0.00000 0.00001 0.00001 2.01018 A10 2.12149 -0.00000 0.00001 0.00000 0.00001 2.12150 A11 2.15150 -0.00001 -0.00001 -0.00002 -0.00003 2.15148 A12 1.92850 0.00000 0.00000 0.00001 0.00001 1.92851 A13 2.14613 -0.00000 -0.00001 -0.00002 -0.00003 2.14610 A14 2.20849 0.00000 0.00000 0.00001 0.00001 2.20851 A15 1.96964 -0.00001 -0.00000 0.00003 0.00003 1.96967 A16 1.89710 -0.00000 -0.00003 -0.00002 -0.00005 1.89706 A17 1.85913 0.00000 -0.00000 -0.00000 -0.00001 1.85912 A18 1.92890 -0.00000 -0.00001 -0.00002 -0.00004 1.92887 A19 1.91180 0.00001 0.00003 0.00005 0.00007 1.91188 A20 1.89471 -0.00000 0.00003 -0.00004 -0.00001 1.89470 A21 1.91730 0.00000 0.00000 0.00001 0.00001 1.91732 A22 1.92584 -0.00000 -0.00005 -0.00002 -0.00008 1.92576 A23 1.87223 0.00001 -0.00001 0.00008 0.00006 1.87229 A24 1.90638 0.00000 0.00000 -0.00001 -0.00001 1.90637 A25 1.91550 -0.00001 0.00003 -0.00005 -0.00002 1.91548 A26 1.92643 0.00000 0.00003 -0.00000 0.00003 1.92645 A27 1.94745 -0.00000 -0.00003 0.00001 -0.00001 1.94744 A28 1.92807 -0.00001 -0.00011 0.00005 -0.00007 1.92800 A29 1.88427 0.00000 0.00006 -0.00003 0.00003 1.88430 A30 1.91056 0.00001 0.00005 0.00005 0.00009 1.91066 A31 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A32 1.89044 -0.00000 0.00004 -0.00009 -0.00005 1.89039 A33 1.92496 0.00000 0.00003 0.00002 0.00006 1.92501 A34 1.92556 0.00000 -0.00001 0.00001 -0.00001 1.92556 A35 1.93118 -0.00001 -0.00002 -0.00005 -0.00007 1.93111 A36 1.89613 0.00000 -0.00001 0.00002 0.00001 1.89614 A37 1.89611 0.00000 0.00001 0.00001 0.00001 1.89612 A38 1.88900 0.00000 -0.00000 -0.00001 -0.00001 1.88899 A39 1.98196 0.00001 -0.00001 0.00002 0.00001 1.98197 A40 2.14392 0.00001 -0.00005 0.00002 -0.00002 2.14389 A41 2.15700 -0.00001 0.00006 -0.00004 0.00001 2.15702 A42 1.92814 0.00001 0.00003 0.00001 0.00003 1.92817 A43 2.10550 -0.00000 0.00002 -0.00003 -0.00001 2.10549 A44 2.24928 -0.00000 -0.00004 0.00002 -0.00002 2.24926 A45 1.98962 -0.00001 -0.00002 0.00000 -0.00002 1.98960 A46 2.08875 -0.00000 0.00002 -0.00003 -0.00002 2.08873 A47 2.20472 0.00001 0.00001 0.00003 0.00004 2.20476 A48 2.11521 -0.00000 0.00003 -0.00002 0.00001 2.11523 A49 2.09349 0.00000 -0.00001 0.00001 0.00000 2.09349 A50 2.07448 -0.00000 -0.00002 0.00000 -0.00001 2.07447 A51 2.10884 0.00000 0.00001 -0.00001 0.00000 2.10885 A52 2.09866 0.00001 -0.00001 0.00004 0.00004 2.09870 A53 2.07553 -0.00001 -0.00000 -0.00004 -0.00004 2.07549 A54 2.09034 0.00000 0.00001 -0.00000 0.00000 2.09034 A55 2.09904 -0.00000 -0.00000 -0.00001 -0.00001 2.09903 A56 2.09377 0.00000 -0.00001 0.00002 0.00001 2.09378 A57 2.09413 0.00000 0.00001 -0.00001 0.00000 2.09413 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09365 -0.00000 -0.00001 0.00001 -0.00000 2.09364 A60 2.09007 0.00000 0.00000 -0.00001 -0.00000 2.09006 A61 2.09368 0.00000 -0.00001 0.00002 0.00001 2.09369 A62 2.09943 -0.00000 0.00001 -0.00001 -0.00000 2.09943 A63 2.10896 0.00000 0.00001 0.00000 0.00001 2.10897 A64 2.08305 0.00000 -0.00004 0.00003 -0.00000 2.08305 A65 2.09114 -0.00000 0.00003 -0.00004 -0.00001 2.09113 A66 2.10009 0.00001 0.00003 -0.00001 0.00001 2.10010 A67 2.14143 -0.00001 -0.00003 0.00003 -0.00001 2.14142 A68 2.04160 0.00000 0.00001 -0.00002 -0.00001 2.04159 A69 2.09506 -0.00000 -0.00001 0.00000 -0.00000 2.09506 A70 2.08689 0.00000 0.00003 -0.00001 0.00003 2.08692 A71 2.10123 0.00000 -0.00002 0.00000 -0.00002 2.10121 A72 2.06959 0.00000 -0.00001 0.00001 -0.00000 2.06959 A73 2.07637 -0.00000 0.00000 -0.00002 -0.00002 2.07635 A74 2.13722 0.00000 0.00001 0.00001 0.00002 2.13724 A75 2.06188 0.00000 -0.00001 0.00000 -0.00001 2.06188 A76 2.10165 0.00000 0.00001 0.00000 0.00001 2.10165 A77 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A79 2.11911 -0.00000 0.00001 -0.00002 -0.00001 2.11910 A80 2.08132 0.00000 -0.00001 0.00002 0.00001 2.08133 A81 2.08308 -0.00001 -0.00001 0.00001 -0.00000 2.08307 A82 2.05226 0.00001 0.00001 -0.00001 0.00000 2.05226 A83 2.14785 -0.00000 -0.00000 0.00001 0.00000 2.14785 A84 3.14143 0.00000 -0.00007 0.00007 0.00000 3.14143 A85 3.14216 -0.00001 -0.00003 -0.00032 -0.00036 3.14180 D1 0.00103 0.00000 -0.00002 0.00003 0.00000 0.00103 D2 3.11667 0.00000 0.00012 -0.00005 0.00007 3.11674 D3 0.00673 -0.00000 0.00005 -0.00011 -0.00006 0.00667 D4 -3.11232 -0.00000 -0.00009 0.00006 -0.00003 -3.11235 D5 1.28211 -0.00000 0.00022 -0.00030 -0.00008 1.28203 D6 -0.82072 -0.00000 0.00025 -0.00028 -0.00003 -0.82075 D7 -2.91991 -0.00001 0.00025 -0.00031 -0.00006 -2.91997 D8 0.00150 -0.00001 0.00002 -0.00015 -0.00013 0.00137 D9 3.11681 -0.00001 -0.00016 -0.00014 -0.00030 3.11651 D10 -0.00215 -0.00000 -0.00007 -0.00006 -0.00013 -0.00228 D11 -3.13234 0.00000 0.00005 0.00008 0.00014 -3.13221 D12 -3.11462 -0.00000 0.00013 -0.00007 0.00005 -3.11456 D13 0.03837 0.00000 0.00025 0.00007 0.00032 0.03870 D14 -1.55423 -0.00000 0.00015 -0.00006 0.00008 -1.55414 D15 2.58277 -0.00000 0.00019 -0.00004 0.00015 2.58292 D16 0.54426 0.00000 0.00017 0.00001 0.00019 0.54445 D17 1.55535 -0.00001 -0.00007 -0.00005 -0.00012 1.55523 D18 -0.59083 -0.00000 -0.00003 -0.00003 -0.00006 -0.59089 D19 -2.62934 -0.00000 -0.00005 0.00003 -0.00002 -2.62936 D20 -0.00043 0.00001 0.00004 0.00032 0.00036 -0.00007 D21 3.13375 -0.00000 -0.00003 -0.00004 -0.00007 3.13368 D22 -0.00080 -0.00002 -0.00008 -0.00036 -0.00044 -0.00123 D23 -3.13484 -0.00000 -0.00001 0.00001 0.00000 -3.13483 D24 0.00173 0.00001 0.00009 0.00024 0.00032 0.00205 D25 3.13142 0.00000 -0.00004 0.00009 0.00004 3.13146 D26 -0.00855 0.00000 -0.00002 0.00007 0.00005 -0.00849 D27 -3.12397 -0.00000 -0.00016 0.00015 -0.00001 -3.12398 D28 0.01406 -0.00000 0.00006 -0.00016 -0.00010 0.01396 D29 -3.14157 -0.00000 0.00006 -0.00011 -0.00005 3.14156 D30 0.92935 0.00001 0.00023 0.00001 0.00025 0.92959 D31 3.04391 0.00000 0.00017 -0.00001 0.00016 3.04407 D32 -1.12511 -0.00000 0.00023 -0.00005 0.00017 -1.12493 D33 3.05772 0.00000 0.00018 -0.00000 0.00018 3.05790 D34 -1.11091 -0.00000 0.00012 -0.00003 0.00009 -1.11081 D35 1.00326 -0.00000 0.00018 -0.00007 0.00011 1.00337 D36 -1.13866 0.00000 0.00022 -0.00003 0.00019 -1.13847 D37 0.97590 0.00000 0.00016 -0.00006 0.00010 0.97600 D38 3.09007 -0.00000 0.00022 -0.00010 0.00012 3.09018 D39 -1.05803 -0.00000 0.00008 -0.00006 0.00002 -1.05801 D40 1.07160 0.00000 0.00004 0.00005 0.00009 1.07168 D41 3.13576 -0.00000 0.00006 -0.00005 0.00001 3.13577 D42 3.11578 -0.00001 0.00011 -0.00005 0.00006 3.11584 D43 -1.03777 -0.00000 0.00007 0.00005 0.00012 -1.03765 D44 1.02639 -0.00001 0.00009 -0.00005 0.00004 1.02643 D45 1.00827 0.00000 0.00005 0.00002 0.00007 1.00834 D46 3.13790 0.00001 0.00001 0.00012 0.00013 3.13804 D47 -1.08112 0.00000 0.00003 0.00002 0.00005 -1.08107 D48 -0.01068 -0.00000 -0.00001 -0.00007 -0.00008 -0.01076 D49 -3.13935 -0.00000 0.00003 -0.00008 -0.00005 -3.13940 D50 2.07164 0.00000 0.00000 -0.00004 -0.00004 2.07160 D51 -1.05703 0.00000 0.00004 -0.00005 -0.00001 -1.05704 D52 -2.10949 -0.00000 0.00004 -0.00009 -0.00004 -2.10954 D53 1.04502 -0.00000 0.00008 -0.00010 -0.00001 1.04501 D54 1.00846 -0.00000 0.00009 -0.00007 0.00002 1.00848 D55 3.10328 -0.00000 0.00010 -0.00003 0.00007 3.10335 D56 -1.08996 -0.00000 0.00007 -0.00007 0.00001 -1.08995 D57 -1.13123 0.00000 0.00022 -0.00017 0.00005 -1.13118 D58 0.96359 0.00000 0.00023 -0.00013 0.00010 0.96369 D59 3.05354 0.00000 0.00020 -0.00017 0.00004 3.05357 D60 3.08744 -0.00000 0.00015 -0.00009 0.00005 3.08749 D61 -1.10092 0.00000 0.00015 -0.00005 0.00010 -1.10082 D62 0.98902 -0.00000 0.00013 -0.00009 0.00004 0.98906 D63 2.36293 0.00000 -0.00042 0.00013 -0.00030 2.36263 D64 -0.80721 0.00000 -0.00027 0.00004 -0.00023 -0.80744 D65 -1.76906 -0.00000 -0.00050 0.00021 -0.00029 -1.76935 D66 1.34398 0.00000 -0.00035 0.00012 -0.00023 1.34375 D67 0.30255 0.00000 -0.00045 0.00019 -0.00027 0.30228 D68 -2.86760 0.00000 -0.00030 0.00010 -0.00020 -2.86780 D69 -0.01301 0.00000 -0.00007 0.00018 0.00011 -0.01291 D70 -3.13946 0.00000 -0.00007 0.00012 0.00005 -3.13942 D71 3.10368 0.00000 0.00009 -0.00002 0.00007 3.10375 D72 -0.02277 -0.00000 0.00009 -0.00008 0.00001 -0.02277 D73 2.86668 0.00001 0.00031 0.00051 0.00082 2.86750 D74 -0.27599 0.00001 0.00033 0.00048 0.00081 -0.27518 D75 -0.29083 0.00001 0.00031 0.00057 0.00088 -0.28995 D76 2.84969 0.00001 0.00033 0.00054 0.00087 2.85056 D77 3.13039 0.00000 0.00002 0.00005 0.00007 3.13046 D78 -0.02989 0.00000 0.00001 0.00010 0.00011 -0.02978 D79 -0.01014 0.00000 0.00000 0.00007 0.00008 -0.01006 D80 3.11276 0.00000 -0.00001 0.00013 0.00012 3.11288 D81 -3.13356 -0.00000 -0.00001 -0.00005 -0.00006 -3.13362 D82 -0.00068 -0.00000 0.00002 -0.00010 -0.00008 -0.00075 D83 0.00698 -0.00000 0.00001 -0.00008 -0.00007 0.00692 D84 3.13987 -0.00000 0.00004 -0.00013 -0.00009 3.13978 D85 0.00638 -0.00000 -0.00001 -0.00002 -0.00003 0.00635 D86 3.13849 0.00000 -0.00002 0.00002 0.00000 3.13849 D87 -3.11676 -0.00000 -0.00000 -0.00007 -0.00008 -3.11684 D88 0.01535 -0.00000 -0.00001 -0.00004 -0.00005 0.01530 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00064 -0.00000 0.00001 -0.00003 -0.00002 0.00062 D91 0.00657 -0.00000 0.00001 -0.00004 -0.00003 0.00654 D92 -3.13150 -0.00000 0.00002 -0.00007 -0.00005 -3.13155 D93 3.14138 -0.00000 0.00001 -0.00001 0.00000 3.14138 D94 0.00358 0.00000 -0.00001 0.00002 0.00001 0.00359 D95 -0.00374 0.00000 -0.00000 0.00003 0.00003 -0.00372 D96 -3.14154 0.00000 -0.00002 0.00006 0.00004 -3.14150 D97 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00012 D98 -3.13298 0.00000 -0.00004 0.00008 0.00004 -3.13294 D99 3.13765 0.00000 0.00001 -0.00000 0.00001 3.13766 D100 0.00481 0.00000 -0.00002 0.00005 0.00002 0.00483 D101 -3.12908 0.00000 -0.00000 0.00004 0.00004 -3.12903 D102 0.01316 0.00000 0.00000 0.00007 0.00007 0.01323 D103 0.00032 0.00000 -0.00004 0.00005 0.00001 0.00033 D104 -3.14064 0.00000 -0.00004 0.00008 0.00005 -3.14059 D105 -0.00969 -0.00000 -0.00005 0.00003 -0.00001 -0.00971 D106 3.12958 -0.00000 0.00003 -0.00007 -0.00004 3.12954 D107 -3.13877 -0.00000 -0.00001 0.00002 0.00001 -3.13876 D108 0.00050 -0.00000 0.00007 -0.00008 -0.00001 0.00049 D109 3.14075 -0.00000 0.00000 -0.00002 -0.00002 3.14074 D110 -0.00093 0.00000 -0.00002 0.00002 0.00000 -0.00093 D111 -0.00148 -0.00000 -0.00000 -0.00005 -0.00005 -0.00153 D112 3.14001 -0.00000 -0.00002 -0.00001 -0.00003 3.13998 D113 -3.14098 -0.00000 0.00003 -0.00003 -0.00000 -3.14098 D114 0.00055 0.00000 -0.00000 0.00003 0.00003 0.00058 D115 0.00071 -0.00000 0.00005 -0.00007 -0.00002 0.00069 D116 -3.14095 0.00000 0.00002 -0.00001 0.00001 -3.14094 D117 0.00011 0.00000 -0.00002 0.00004 0.00003 0.00013 D118 -3.14086 0.00000 -0.00002 0.00004 0.00002 -3.14084 D119 -3.14142 -0.00000 0.00001 -0.00002 -0.00001 -3.14143 D120 0.00080 -0.00000 0.00001 -0.00002 -0.00002 0.00079 D121 3.13859 0.00000 0.00003 -0.00007 -0.00003 3.13856 D122 -0.00072 -0.00000 -0.00004 0.00003 -0.00001 -0.00073 D123 -0.00362 0.00000 0.00004 -0.00006 -0.00002 -0.00364 D124 3.14026 -0.00000 -0.00004 0.00004 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002374 0.000006 NO RMS Displacement 0.000409 0.000004 NO Predicted change in Energy=-4.032868D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965397 7.979125 6.699026 2 9 0 -1.993258 10.817152 2.789948 3 9 0 2.391606 9.345466 -0.041348 4 8 0 1.083914 8.428393 4.480621 5 7 0 1.110572 11.214790 5.090823 6 7 0 2.125501 10.941282 5.938744 7 7 0 2.680355 12.652237 4.566180 8 7 0 -0.489154 7.379975 6.492222 9 7 0 3.766029 4.199398 11.972361 10 6 0 3.039403 11.827983 5.584198 11 6 0 1.458911 12.232504 4.282252 12 6 0 -0.109861 10.439004 5.114221 13 6 0 -0.053129 9.196331 4.182569 14 6 0 -1.352348 8.344314 4.379560 15 6 0 -1.369293 7.119181 3.455797 16 6 0 -1.475144 7.895459 5.810111 17 6 0 -2.183563 7.277371 8.054138 18 6 0 -0.863914 7.030278 7.772053 19 6 0 2.980930 4.681428 11.262195 20 6 0 0.123712 6.433571 8.681879 21 6 0 -0.109657 6.364736 10.063845 22 6 0 0.820861 5.788771 10.913076 23 6 0 2.016197 5.273429 10.389912 24 6 0 2.264972 5.343556 9.012024 25 6 0 1.324641 5.918925 8.171653 26 6 0 0.071943 9.646020 2.730752 27 6 0 1.188530 9.284944 1.974687 28 6 0 1.303230 9.709604 0.659678 29 6 0 0.339349 10.493232 0.044179 30 6 0 -0.779241 10.860559 0.785658 31 6 0 -0.891810 10.436111 2.099936 32 1 0 3.997065 11.884952 6.084441 33 1 0 0.800589 12.633305 3.524193 34 1 0 0.898634 7.980572 5.330046 35 1 0 -2.210805 8.979060 4.143806 36 1 0 -2.733732 7.069536 8.960684 37 1 0 -1.018956 6.779807 10.485920 38 1 0 0.632381 5.742993 11.980232 39 1 0 3.189206 4.945010 8.607435 40 1 0 1.512449 5.966428 7.104903 41 1 0 1.961196 8.672220 2.421798 42 1 0 0.462496 10.806225 -0.986495 43 1 0 -1.565783 11.471767 0.356989 44 1 0 -0.941962 11.087692 4.836207 45 1 0 -0.251889 10.115074 6.146589 46 1 0 -0.489580 6.496871 3.635558 47 1 0 -2.264658 6.519191 3.637291 48 1 0 -1.370895 7.427180 2.407405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927508 0.000000 3 F 8.717626 5.423019 0.000000 4 O 4.638974 4.246591 4.795757 0.000000 5 N 5.446959 3.884058 5.610222 2.852555 0.000000 6 N 5.938825 5.185992 6.195074 3.086364 1.350503 7 N 7.632923 5.325899 5.678681 4.516282 2.192196 8 N 2.556077 5.270991 7.406043 2.760482 4.385071 9 N 9.349144 12.699636 13.141547 9.011343 10.179526 10 C 7.219014 5.844424 6.182984 4.074191 2.083222 11 C 6.595948 4.018416 5.281896 3.827694 1.345685 12 C 4.088605 3.015365 5.833786 2.422624 1.446322 13 C 4.036762 2.886271 4.882668 1.404076 2.500660 14 C 2.848721 3.008747 5.879109 2.439806 3.848572 15 C 3.715587 3.808894 5.597386 2.963532 5.059353 16 C 1.737246 4.233924 7.161972 2.932633 4.268636 17 C 1.714658 6.346492 9.526074 4.977076 5.927549 18 C 2.543212 6.359025 8.775405 4.072135 5.347685 19 C 8.188780 11.583118 12.242166 7.976726 9.179809 20 C 3.982843 7.642787 9.471915 4.748882 6.060498 21 C 4.699310 8.733931 10.828481 6.070888 7.052867 22 C 6.073847 9.959372 11.623971 6.957965 7.963934 23 C 6.764593 10.225852 11.204178 6.763333 8.012508 24 C 6.297059 9.317028 9.899235 5.607560 7.154009 25 C 4.981714 7.997739 8.962866 4.469798 6.130540 26 C 5.267938 2.374892 3.627079 2.359818 3.018232 27 C 6.424924 3.624374 2.348500 2.650345 3.666154 28 C 7.595357 4.078179 1.344841 4.035989 4.683774 29 C 7.844047 3.617351 2.352964 4.949743 5.155972 30 C 6.931801 2.343694 3.610224 4.799951 4.715009 31 C 5.611432 1.354436 4.068836 3.688099 3.682564 32 H 8.006814 6.919382 6.822886 4.796508 3.125418 33 H 6.776695 3.412201 5.104341 4.321610 2.136025 34 H 4.099371 4.781352 5.739666 0.977955 3.249971 35 H 2.845773 2.293216 6.231529 3.357357 4.114228 36 H 2.448697 7.257472 10.605919 6.040851 6.851104 37 H 4.423524 8.745136 11.359486 6.572939 7.301441 38 H 6.770187 10.821385 12.672452 7.978685 8.810969 39 H 7.122291 9.756185 9.736613 5.796275 7.483143 40 H 4.926133 7.378234 7.953598 3.623778 5.635897 41 H 6.560973 4.513754 2.589518 2.251183 3.783110 42 H 8.877509 4.504705 2.597804 5.994130 6.125416 43 H 7.374205 2.555493 4.510072 5.769520 5.444088 44 H 4.150611 2.316374 6.159429 3.361917 2.072168 45 H 3.497226 3.846079 6.772808 2.721161 2.044583 46 H 4.208514 4.651981 5.471321 2.630739 5.190091 47 H 3.463620 4.389090 6.572748 3.945781 5.962682 48 H 4.611409 3.467792 4.881867 3.365521 5.263496 6 7 8 9 10 6 N 0.000000 7 N 2.262556 0.000000 8 N 4.452603 6.446097 0.000000 9 N 9.195046 11.290734 7.632468 0.000000 10 C 1.321801 1.358186 5.749782 9.976569 0.000000 11 C 2.203534 1.322390 5.676792 11.357436 2.087260 12 C 2.434947 3.603339 3.376449 10.049342 3.473903 13 C 3.297792 4.422937 2.970482 10.011801 4.295801 14 C 4.612021 5.903874 2.477578 10.051305 5.733636 15 C 5.743437 6.946028 3.172149 10.364773 6.792606 16 C 4.717863 6.437582 1.305058 8.894048 5.991403 17 C 6.038806 8.044423 2.306758 7.760414 7.354458 18 C 5.252959 7.378745 1.378659 6.862423 6.560531 19 C 8.261759 10.414449 6.486623 1.163215 9.127777 20 C 5.643706 7.883350 2.462902 5.393076 6.869976 21 C 6.554172 8.805745 3.732455 4.832397 7.735043 22 C 7.279727 9.531420 4.877706 3.510300 8.354098 23 C 7.207594 9.423575 5.089824 2.592218 8.191705 24 C 6.387413 8.564747 4.252248 3.510821 7.375468 25 C 5.554398 7.757247 2.871412 4.833480 6.674751 26 C 4.023185 4.382915 4.427014 11.345453 4.659284 27 C 4.397172 4.503337 5.181858 11.509117 4.787624 28 C 5.482855 5.080976 6.531338 12.822033 5.634954 29 C 6.175515 5.530832 7.208055 13.915316 6.305843 30 C 5.915939 5.428743 6.690552 13.790318 6.208375 31 C 4.908748 4.873801 5.366030 12.572065 5.434318 32 H 2.101069 2.151178 6.370814 9.684458 1.081945 33 H 3.232397 2.149329 6.170098 12.300250 3.147133 34 H 3.262135 5.057912 1.907177 8.163307 4.410222 35 H 5.086813 6.131400 3.322079 10.947784 6.144572 36 H 6.909029 8.932556 3.350792 7.717175 8.208079 37 H 6.919704 9.122152 4.073146 5.635965 8.122884 38 H 8.108710 10.339245 5.835735 3.493207 9.150415 39 H 6.648960 8.717340 4.892189 3.494480 7.519157 40 H 5.146352 7.246321 2.525848 5.647403 6.245155 41 H 4.188622 4.577784 4.923663 10.699383 4.595883 42 H 7.123395 6.257704 8.281065 14.916281 7.131510 43 H 6.712896 6.094299 7.452716 14.704843 6.975552 44 H 3.262876 3.954984 4.085901 10.979001 4.118105 45 H 2.525432 4.187236 2.767042 9.223801 3.752725 46 H 5.647664 6.985920 2.990051 9.637991 6.683687 47 H 6.642671 7.932858 3.470446 10.546280 7.752856 48 H 6.086382 6.955153 4.179165 11.326736 6.993554 11 12 13 14 15 11 C 0.000000 12 C 2.523859 0.000000 13 C 3.393309 1.554165 0.000000 14 C 4.799028 2.543861 1.566113 0.000000 15 C 5.901511 3.918898 2.564183 1.534462 0.000000 16 C 5.454630 2.969491 2.522555 1.504335 2.481250 17 C 7.214436 4.789496 4.817697 3.915585 4.672558 18 C 6.681122 4.387719 4.270076 3.670731 4.346651 19 C 10.394946 8.972193 8.928099 8.919904 9.263202 20 C 7.400480 5.369007 5.282793 4.933522 5.478235 21 C 8.385579 6.410806 6.527674 6.146064 6.769207 22 C 9.268043 7.491169 7.594408 7.344417 7.885288 23 C 9.275927 7.683502 7.629048 7.543326 7.934122 24 C 8.395123 6.840781 6.598568 6.599187 6.872582 25 C 7.416654 5.642410 5.343447 5.237246 5.562120 26 C 3.319749 2.518492 1.525004 2.538034 2.997961 27 C 3.753142 3.588084 2.534623 3.622742 3.664243 28 C 4.417273 4.729884 3.809714 4.770077 4.655207 29 C 4.715904 5.090193 4.354569 5.125936 5.093410 30 C 4.372382 4.400254 3.851740 4.424486 4.634190 31 C 3.676332 3.114060 2.564723 3.128002 3.615021 32 H 3.132236 4.460822 5.220140 6.637692 7.643306 33 H 1.081056 2.858683 3.602094 4.874652 5.926097 34 H 4.414829 2.665995 1.923701 2.470355 3.065664 35 H 4.906208 2.736258 2.168934 1.093357 2.154216 36 H 8.131557 5.747459 5.877012 4.951765 5.671678 37 H 8.623064 6.562875 6.819431 6.312406 7.047024 38 H 10.102267 8.351379 8.555641 8.275036 8.863778 39 H 8.649203 7.298654 6.940166 7.075020 7.214312 40 H 6.872695 5.157387 4.628535 4.613989 4.790537 41 H 4.048358 3.828831 2.726263 3.862632 3.817491 42 H 5.548586 6.138500 5.438460 6.176505 6.056707 43 H 5.013500 5.081099 4.701148 5.099764 5.346609 44 H 2.716920 1.091092 2.189637 2.811239 4.223413 45 H 3.299409 1.091277 2.177377 2.732946 4.179034 46 H 6.091988 4.227416 2.788691 2.170473 1.092464 47 H 6.850028 4.710563 3.515006 2.171254 1.092981 48 H 5.883365 4.241243 2.831538 2.175057 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.433013 0.000000 18 C 2.229654 1.371896 0.000000 19 C 7.740272 6.610789 5.699212 0.000000 20 C 3.597292 2.535661 1.469438 4.229861 0.000000 21 C 4.722492 3.028682 2.502831 3.717699 1.403221 22 C 5.979132 4.406361 3.774365 2.452343 2.424876 23 C 6.327645 5.206689 4.270217 1.429003 2.800858 24 C 5.545532 4.944356 3.764637 2.452403 2.425309 25 C 4.162014 3.763865 2.486877 3.718352 1.402648 26 C 3.865281 6.247900 5.756097 10.290525 6.763019 27 C 4.871992 7.236096 6.550229 10.519642 7.365501 28 C 6.126780 8.529450 7.903238 11.853716 8.745248 29 C 6.579269 8.992569 8.553358 12.907320 9.546582 30 C 5.875476 8.224486 7.967932 12.731000 9.097464 31 C 4.534378 6.862856 6.616146 11.491800 7.770044 32 H 6.777638 7.956738 7.074250 8.929302 7.174058 33 H 5.731628 7.623096 7.225565 11.307648 8.092996 34 H 2.423330 4.173141 3.158011 7.100049 3.772069 35 H 2.119424 4.264643 4.333132 9.802816 5.702946 36 H 3.491748 1.080605 2.215988 6.607372 2.940607 37 H 4.828663 2.741796 2.729808 4.583108 2.163362 38 H 6.866233 5.069326 4.648093 2.675477 3.408045 39 H 6.187595 5.883256 4.634004 2.675931 3.408609 40 H 3.784621 4.034863 2.687744 4.592465 2.152595 41 H 4.887990 7.130770 6.269166 9.752891 6.897573 42 H 7.643353 10.059199 9.629605 13.924297 10.616607 43 H 6.521865 8.787532 8.671944 13.627355 9.876315 44 H 3.379810 5.139572 5.008781 9.885475 6.130718 45 H 2.556611 3.927170 3.540152 8.132960 4.485782 46 H 2.766960 4.796104 4.187510 8.573556 5.083846 47 H 2.690463 4.482181 4.395400 9.435715 5.582070 48 H 3.436358 5.706879 5.403147 10.241330 6.526111 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.411747 1.402892 0.000000 24 C 2.790699 2.428512 1.401921 0.000000 25 C 2.415854 2.790364 2.411554 1.386180 0.000000 26 C 8.035799 9.076876 9.031192 7.923065 6.712965 27 C 8.697551 9.604853 9.359130 8.137406 7.053439 28 C 10.080811 10.988074 10.717529 9.473595 8.414242 29 C 10.846189 11.853132 11.708645 10.519004 9.378215 30 C 10.331773 11.438879 11.457408 10.362319 9.132304 31 C 8.978402 10.109522 10.189872 9.147478 7.885643 32 H 7.948183 8.400441 8.134689 7.372975 6.862345 33 H 9.104425 10.071923 10.138223 9.241274 8.182689 34 H 5.102591 5.998355 5.846351 4.730507 3.536467 35 H 6.804144 8.074153 8.403159 7.546457 6.171495 36 H 2.932487 4.252920 5.275464 5.288543 4.291488 37 H 1.085015 2.132966 3.389771 3.875484 3.404321 38 H 2.147026 1.084639 2.159757 3.411035 3.874977 39 H 3.875468 3.411300 2.158943 1.084776 2.148260 40 H 3.397825 3.874537 3.394893 2.142748 1.084197 41 H 8.247048 9.039714 8.662889 7.389408 6.406767 42 H 11.923263 12.919096 12.745527 11.535166 10.416365 43 H 11.064589 12.223889 12.325158 11.275605 10.012870 44 H 7.094170 8.253147 8.567380 7.792110 6.555825 45 H 5.424957 6.525878 6.825799 6.108412 4.918739 46 H 6.440860 7.428387 7.307328 6.150128 4.919510 47 H 6.780006 7.936686 8.091696 7.126529 5.814105 48 H 7.832023 8.935021 8.934845 7.821893 6.539671 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410281 1.386629 0.000000 29 C 2.829655 2.430623 1.386354 0.000000 30 C 2.446019 2.787198 2.382698 1.391389 0.000000 31 C 1.396779 2.380900 2.724033 2.396905 1.385697 32 H 5.627311 5.615869 6.435599 7.197259 7.206911 33 H 3.175585 3.709850 4.123847 4.111344 3.624647 34 H 3.195851 3.611629 4.996557 5.879341 5.635694 35 H 2.766315 4.044022 5.002128 5.059935 4.106893 36 H 7.302201 8.312420 9.600714 10.033423 9.220788 37 H 8.339537 9.142746 10.513386 11.165325 10.526400 38 H 10.054879 10.628530 12.014115 12.849902 12.389537 39 H 8.145688 8.175028 9.456485 10.594046 10.579343 40 H 5.894714 6.118545 7.456277 8.468881 8.314879 41 H 2.147793 1.082752 2.148058 3.405811 3.869855 42 H 3.913634 3.407347 2.149255 1.084167 2.164576 43 H 3.413246 3.871095 3.380543 2.164465 1.084426 44 H 2.745790 3.997148 4.937955 4.995865 4.060174 45 H 3.463066 4.490957 5.717429 6.142636 5.438146 46 H 3.324323 3.653477 4.731985 5.436546 5.219924 47 H 4.007316 4.726325 5.636909 5.956871 5.402384 48 H 2.666380 3.192050 3.926188 4.232074 3.842943 31 32 33 34 35 31 C 0.000000 32 H 6.471206 0.000000 33 H 3.117753 4.163215 0.000000 34 H 4.434971 5.041187 4.991857 0.000000 35 H 2.835516 7.123757 4.775554 3.474586 0.000000 36 H 7.861066 8.761543 8.544143 5.215899 5.207883 37 H 9.149287 8.402142 9.275765 5.630456 6.817597 38 H 11.043946 9.154513 10.909137 7.021582 8.942337 39 H 9.442162 7.428387 9.521277 5.020223 8.084408 40 H 7.127989 6.499507 7.601018 2.753845 5.630867 41 H 3.369651 5.280281 4.272292 3.172589 4.523831 42 H 3.390750 7.978406 4.878405 6.933485 6.066717 43 H 2.136513 7.994979 4.120688 6.556911 4.579260 44 H 2.813227 5.156326 2.673347 3.644978 2.556503 45 H 4.109497 4.603253 3.784991 2.558622 3.023081 46 H 4.247062 7.426872 6.271583 2.645713 3.063036 47 H 4.426108 8.601692 6.840388 3.873948 2.512053 48 H 3.062307 7.887161 5.750329 3.741501 2.475655 36 37 38 39 40 36 H 0.000000 37 H 2.313168 0.000000 38 H 4.712547 2.456596 0.000000 39 H 6.302348 4.960224 4.306958 0.000000 40 H 4.763488 4.301265 4.959160 2.472329 0.000000 41 H 8.207799 8.802988 10.085126 7.325449 5.427168 42 H 11.096174 12.248390 13.921249 11.568590 9.486662 43 H 9.734850 11.176258 13.143460 11.544624 9.236807 44 H 6.030533 7.105144 9.059881 8.307903 6.115428 45 H 4.832595 5.526499 7.343596 6.680304 4.608961 46 H 5.806990 6.876610 8.453444 6.376622 4.040525 47 H 5.372282 6.965875 8.865663 7.544867 5.157171 48 H 6.703036 8.112050 9.924142 8.086783 5.702101 41 42 43 44 45 41 H 0.000000 42 H 4.291450 0.000000 43 H 4.953835 2.522263 0.000000 44 H 4.482432 5.996297 4.538728 0.000000 45 H 4.566579 7.202008 6.089860 1.771804 0.000000 46 H 3.494518 6.390645 6.054487 4.766743 4.410575 47 H 4.895998 6.869892 5.981372 4.904907 4.824748 48 H 3.557128 5.128140 4.538818 4.413887 4.739034 46 47 48 46 H 0.000000 47 H 1.775220 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293320 0.0722022 0.0655521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1404163913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000561 -0.000004 0.000142 Rot= 1.000000 0.000004 -0.000007 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3123 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2819 2699. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989305 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009079 -0.000003852 0.000003751 2 9 0.000002046 -0.000004446 0.000002501 3 9 -0.000001424 0.000000664 -0.000000916 4 8 0.000010902 0.000003754 -0.000023059 5 7 0.000003810 -0.000002586 0.000005896 6 7 0.000007900 -0.000018927 -0.000004982 7 7 0.000008475 -0.000016505 -0.000021308 8 7 -0.000000130 -0.000004404 -0.000002512 9 7 -0.000007289 -0.000005165 -0.000006138 10 6 -0.000021841 0.000019199 0.000014556 11 6 -0.000000808 0.000009730 0.000008830 12 6 0.000003306 0.000003522 -0.000005258 13 6 0.000004292 -0.000000099 0.000005973 14 6 0.000006672 -0.000003080 -0.000002128 15 6 -0.000005393 0.000003011 0.000002871 16 6 -0.000018782 0.000002850 -0.000000438 17 6 -0.000000827 0.000007438 -0.000005107 18 6 0.000002910 -0.000004775 0.000011379 19 6 0.000009728 0.000006966 0.000006479 20 6 0.000001572 0.000002453 -0.000008961 21 6 0.000000407 -0.000004501 0.000001776 22 6 -0.000005195 0.000002398 -0.000003670 23 6 0.000000649 -0.000008277 -0.000002437 24 6 -0.000005610 0.000000305 -0.000002141 25 6 0.000002362 0.000004341 0.000001862 26 6 0.000002009 0.000000548 -0.000000159 27 6 0.000001721 -0.000002150 0.000001971 28 6 -0.000001696 0.000002963 -0.000003075 29 6 0.000004661 -0.000001470 -0.000001531 30 6 -0.000000096 -0.000000464 0.000006937 31 6 -0.000005468 0.000008949 -0.000001793 32 1 0.000000289 -0.000001970 -0.000000771 33 1 0.000002365 0.000000788 -0.000000560 34 1 -0.000006573 -0.000003951 0.000016910 35 1 -0.000001806 0.000008405 -0.000001675 36 1 -0.000002732 0.000001380 -0.000001105 37 1 0.000001039 -0.000003091 0.000002583 38 1 -0.000000613 -0.000001783 0.000000793 39 1 0.000000872 -0.000001819 -0.000001734 40 1 0.000001908 -0.000003718 0.000000838 41 1 -0.000002016 0.000000665 0.000002165 42 1 0.000000104 0.000000647 0.000000838 43 1 -0.000000353 0.000001307 0.000000714 44 1 -0.000002173 0.000001515 0.000002802 45 1 0.000000431 -0.000000981 0.000000586 46 1 0.000001022 0.000002242 0.000000808 47 1 0.000000808 0.000001161 -0.000000718 48 1 -0.000000518 0.000000813 -0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023059 RMS 0.000006201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017786 RMS 0.000003468 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.39D-08 DEPred=-4.03D-08 R= 8.41D-01 Trust test= 8.41D-01 RLast= 2.17D-03 DXMaxT set to 7.56D-02 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00160 0.00311 0.00331 0.00506 0.00772 Eigenvalues --- 0.00869 0.00947 0.01301 0.01583 0.01617 Eigenvalues --- 0.01792 0.01874 0.02039 0.02067 0.02084 Eigenvalues --- 0.02128 0.02137 0.02166 0.02173 0.02175 Eigenvalues --- 0.02182 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02252 0.02260 0.02267 0.02282 Eigenvalues --- 0.02476 0.02478 0.02510 0.03071 0.04247 Eigenvalues --- 0.04586 0.04837 0.05168 0.05403 0.05546 Eigenvalues --- 0.05594 0.05934 0.06022 0.06439 0.06890 Eigenvalues --- 0.07105 0.08351 0.08531 0.09617 0.12704 Eigenvalues --- 0.15581 0.15703 0.15856 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16018 0.16033 0.16343 0.16893 0.18248 Eigenvalues --- 0.18950 0.19281 0.20934 0.22034 0.22328 Eigenvalues --- 0.22427 0.22890 0.23321 0.23459 0.23811 Eigenvalues --- 0.23962 0.24506 0.24686 0.24965 0.24987 Eigenvalues --- 0.25035 0.25168 0.25275 0.25822 0.26851 Eigenvalues --- 0.27551 0.28168 0.29168 0.29841 0.30600 Eigenvalues --- 0.31083 0.33073 0.33797 0.34463 0.34532 Eigenvalues --- 0.34543 0.34593 0.34722 0.34823 0.35322 Eigenvalues --- 0.35414 0.35447 0.35479 0.35491 0.35512 Eigenvalues --- 0.35675 0.35823 0.35888 0.35997 0.36292 Eigenvalues --- 0.39453 0.39908 0.40969 0.41625 0.42351 Eigenvalues --- 0.42921 0.43526 0.45362 0.46320 0.46439 Eigenvalues --- 0.46625 0.46763 0.46889 0.47367 0.47636 Eigenvalues --- 0.47821 0.48046 0.49856 0.51189 0.52122 Eigenvalues --- 0.52366 0.53877 0.54335 0.56734 0.59603 Eigenvalues --- 0.62992 0.66990 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.92435894D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52134 -0.34518 -0.18142 -0.07549 0.06361 RFO-DIIS coefs: 0.01715 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042196 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 -0.00001 0.00002 0.00000 0.00002 3.28294 R2 3.24023 -0.00000 -0.00002 0.00000 -0.00002 3.24021 R3 2.55951 -0.00000 -0.00002 0.00001 -0.00002 2.55950 R4 2.54138 -0.00000 0.00004 -0.00002 0.00002 2.54140 R5 2.65332 0.00000 0.00006 -0.00003 0.00002 2.65334 R6 1.84807 0.00002 0.00009 -0.00004 0.00004 1.84811 R7 2.55208 -0.00000 0.00004 -0.00002 0.00002 2.55210 R8 2.54298 0.00000 -0.00005 0.00003 -0.00002 2.54296 R9 2.73315 -0.00001 0.00002 -0.00003 -0.00001 2.73315 R10 2.49784 -0.00000 -0.00001 -0.00000 -0.00001 2.49783 R11 2.56660 0.00000 0.00000 0.00000 0.00001 2.56661 R12 2.49896 -0.00001 0.00004 -0.00004 -0.00000 2.49895 R13 2.46620 0.00001 -0.00003 0.00001 -0.00002 2.46618 R14 2.60529 0.00000 0.00001 0.00001 0.00002 2.60531 R15 2.19816 -0.00001 -0.00000 -0.00000 -0.00001 2.19815 R16 2.04458 -0.00000 0.00001 -0.00001 -0.00000 2.04458 R17 2.04290 0.00000 0.00001 -0.00000 0.00000 2.04290 R18 2.93695 -0.00001 -0.00003 -0.00001 -0.00004 2.93691 R19 2.06186 0.00000 0.00001 0.00000 0.00001 2.06188 R20 2.06222 0.00000 0.00001 -0.00001 0.00000 2.06222 R21 2.95953 -0.00000 0.00005 -0.00004 0.00002 2.95954 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 2.84278 0.00000 -0.00002 0.00002 0.00000 2.84278 R25 2.06615 0.00001 -0.00000 0.00001 0.00001 2.06616 R26 2.06446 0.00000 -0.00001 0.00001 -0.00000 2.06445 R27 2.06543 -0.00000 0.00002 -0.00001 0.00000 2.06544 R28 2.06490 0.00000 -0.00001 0.00001 0.00000 2.06490 R29 2.59251 0.00000 -0.00000 0.00000 0.00000 2.59251 R30 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04205 R31 2.77684 -0.00000 -0.00002 0.00001 -0.00001 2.77683 R32 2.70042 0.00000 0.00002 -0.00001 0.00001 2.70044 R33 2.65170 0.00000 -0.00003 0.00002 -0.00000 2.65170 R34 2.65062 0.00000 -0.00003 0.00003 -0.00000 2.65062 R35 2.61766 -0.00000 0.00002 -0.00002 0.00000 2.61766 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65108 0.00000 -0.00004 0.00003 -0.00001 2.65107 R38 2.04967 0.00000 -0.00001 0.00001 0.00000 2.04967 R39 2.64925 -0.00000 -0.00001 0.00001 -0.00000 2.64924 R40 2.61950 -0.00000 0.00001 -0.00001 -0.00000 2.61950 R41 2.04993 0.00000 -0.00001 0.00001 -0.00000 2.04993 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63803 -0.00000 0.00000 -0.00000 0.00000 2.63803 R44 2.63953 -0.00000 0.00002 -0.00002 -0.00000 2.63953 R45 2.62035 0.00000 -0.00002 0.00002 -0.00001 2.62034 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 -0.00001 0.00001 -0.00000 2.61983 R48 2.62934 0.00000 -0.00000 0.00001 0.00001 2.62935 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61859 -0.00000 0.00002 -0.00001 0.00000 2.61859 R51 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56433 0.00000 -0.00002 0.00002 -0.00000 1.56433 A2 1.85605 -0.00001 0.00004 -0.00010 -0.00006 1.85599 A3 1.91334 0.00001 -0.00003 0.00005 0.00002 1.91336 A4 2.11222 0.00000 0.00003 -0.00005 -0.00002 2.11221 A5 2.25726 -0.00001 -0.00001 -0.00000 -0.00001 2.25725 A6 1.78783 -0.00001 0.00005 -0.00008 -0.00003 1.78780 A7 1.78491 -0.00000 0.00002 -0.00004 -0.00002 1.78489 A8 1.96061 0.00000 0.00002 0.00000 0.00002 1.96064 A9 2.01018 0.00001 -0.00005 0.00008 0.00003 2.01021 A10 2.12150 -0.00000 0.00005 -0.00005 -0.00000 2.12150 A11 2.15148 -0.00000 0.00000 -0.00003 -0.00003 2.15145 A12 1.92851 -0.00000 0.00001 -0.00001 0.00000 1.92851 A13 2.14610 0.00000 -0.00002 0.00002 0.00000 2.14611 A14 2.20851 -0.00000 0.00001 -0.00001 -0.00001 2.20850 A15 1.96967 -0.00001 0.00004 -0.00006 -0.00002 1.96965 A16 1.89706 0.00000 -0.00006 0.00004 -0.00001 1.89704 A17 1.85912 0.00000 -0.00004 0.00003 -0.00001 1.85911 A18 1.92887 0.00000 -0.00003 0.00002 -0.00001 1.92886 A19 1.91188 0.00000 0.00007 -0.00002 0.00005 1.91192 A20 1.89470 -0.00000 0.00002 -0.00001 0.00000 1.89471 A21 1.91732 0.00000 -0.00002 0.00006 0.00004 1.91735 A22 1.92576 0.00000 -0.00004 0.00002 -0.00001 1.92575 A23 1.87229 -0.00000 0.00003 -0.00003 -0.00000 1.87229 A24 1.90637 -0.00000 -0.00001 -0.00001 -0.00001 1.90636 A25 1.91548 -0.00000 0.00000 -0.00002 -0.00002 1.91547 A26 1.92645 -0.00000 0.00004 -0.00003 0.00001 1.92646 A27 1.94744 -0.00000 0.00004 -0.00006 -0.00002 1.94742 A28 1.92800 0.00000 0.00000 -0.00000 -0.00000 1.92800 A29 1.88430 -0.00000 -0.00004 0.00002 -0.00002 1.88428 A30 1.91066 -0.00000 0.00004 -0.00001 0.00003 1.91069 A31 1.90185 0.00000 0.00001 0.00000 0.00001 1.90186 A32 1.89039 -0.00000 -0.00005 0.00005 -0.00000 1.89039 A33 1.92501 -0.00000 0.00005 -0.00004 0.00000 1.92502 A34 1.92556 0.00000 0.00001 0.00000 0.00001 1.92556 A35 1.93111 0.00000 -0.00005 0.00003 -0.00002 1.93109 A36 1.89614 0.00000 0.00000 0.00000 0.00001 1.89615 A37 1.89612 0.00000 0.00001 -0.00000 0.00001 1.89613 A38 1.88899 -0.00000 -0.00001 0.00001 -0.00000 1.88899 A39 1.98197 -0.00000 0.00000 -0.00001 -0.00001 1.98195 A40 2.14389 0.00001 -0.00003 0.00002 -0.00002 2.14387 A41 2.15702 -0.00001 0.00003 0.00000 0.00003 2.15705 A42 1.92817 0.00000 0.00004 -0.00002 0.00002 1.92819 A43 2.10549 -0.00000 -0.00001 -0.00000 -0.00002 2.10547 A44 2.24926 0.00000 -0.00002 0.00002 -0.00001 2.24925 A45 1.98960 -0.00001 -0.00004 0.00001 -0.00003 1.98957 A46 2.08873 -0.00000 0.00000 -0.00001 -0.00001 2.08872 A47 2.20476 0.00001 0.00004 0.00000 0.00004 2.20480 A48 2.11523 -0.00000 0.00001 -0.00000 0.00001 2.11523 A49 2.09349 0.00000 0.00001 -0.00000 0.00001 2.09351 A50 2.07447 -0.00000 -0.00002 0.00000 -0.00002 2.07445 A51 2.10885 0.00000 0.00001 -0.00000 0.00001 2.10886 A52 2.09870 0.00000 0.00001 0.00002 0.00003 2.09872 A53 2.07549 -0.00000 -0.00002 -0.00001 -0.00003 2.07546 A54 2.09034 0.00000 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-0.00012 -0.00000 0.00001 -0.00000 0.00001 -0.00011 D98 -3.13294 0.00000 0.00002 -0.00001 0.00002 -3.13292 D99 3.13766 0.00000 0.00001 0.00000 0.00001 3.13767 D100 0.00483 0.00000 0.00002 0.00000 0.00003 0.00486 D101 -3.12903 0.00000 0.00008 -0.00004 0.00003 -3.12900 D102 0.01323 -0.00000 0.00010 -0.00006 0.00004 0.01327 D103 0.00033 0.00000 -0.00004 0.00003 -0.00001 0.00032 D104 -3.14059 -0.00000 -0.00002 0.00001 -0.00000 -3.14059 D105 -0.00971 -0.00000 -0.00006 -0.00000 -0.00007 -0.00977 D106 3.12954 0.00000 -0.00006 0.00003 -0.00003 3.12951 D107 -3.13876 -0.00000 0.00006 -0.00008 -0.00002 -3.13878 D108 0.00049 -0.00000 0.00005 -0.00004 0.00001 0.00050 D109 3.14074 0.00000 -0.00000 0.00001 0.00001 3.14074 D110 -0.00093 -0.00000 0.00001 -0.00000 0.00001 -0.00092 D111 -0.00153 0.00000 -0.00003 0.00002 -0.00000 -0.00154 D112 3.13998 0.00000 -0.00001 0.00001 -0.00000 3.13998 D113 -3.14098 -0.00000 0.00002 -0.00002 -0.00000 -3.14098 D114 0.00058 -0.00000 0.00002 -0.00001 0.00001 0.00059 D115 0.00069 -0.00000 0.00001 -0.00001 -0.00000 0.00068 D116 -3.14094 0.00000 0.00001 0.00000 0.00001 -3.14093 D117 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D118 -3.14084 0.00000 -0.00001 0.00003 0.00002 -3.14082 D119 -3.14143 -0.00000 0.00001 -0.00001 -0.00001 -3.14143 D120 0.00079 0.00000 -0.00001 0.00001 0.00000 0.00079 D121 3.13856 0.00000 -0.00004 0.00007 0.00002 3.13858 D122 -0.00073 -0.00000 -0.00004 0.00003 -0.00001 -0.00074 D123 -0.00364 0.00000 -0.00002 0.00004 0.00002 -0.00363 D124 3.14026 -0.00000 -0.00002 -0.00000 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002405 0.000006 NO RMS Displacement 0.000422 0.000004 NO Predicted change in Energy=-1.938195D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979214 6.699085 2 9 0 -1.993180 10.817191 2.790177 3 9 0 2.391567 9.345559 -0.041333 4 8 0 1.083899 8.428194 4.480589 5 7 0 1.110654 11.214717 5.090681 6 7 0 2.125675 10.941336 5.938547 7 7 0 2.680491 12.651866 4.565405 8 7 0 -0.489233 7.379904 6.492269 9 7 0 3.766014 4.199485 11.972466 10 6 0 3.039533 11.827958 5.583711 11 6 0 1.458975 12.232150 4.281764 12 6 0 -0.109739 10.438883 5.114292 13 6 0 -0.053098 9.196252 4.182611 14 6 0 -1.352379 8.344314 4.379608 15 6 0 -1.369418 7.119242 3.455794 16 6 0 -1.475176 7.895440 5.810152 17 6 0 -2.183622 7.277459 8.054198 18 6 0 -0.863987 7.030267 7.772129 19 6 0 2.980969 4.681598 11.262301 20 6 0 0.123637 6.433562 8.681951 21 6 0 -0.110039 6.364061 10.063829 22 6 0 0.820510 5.788152 10.913063 23 6 0 2.016188 5.273515 10.390006 24 6 0 2.265251 5.344266 9.012203 25 6 0 1.324891 5.919579 8.171827 26 6 0 0.071967 9.646000 2.730834 27 6 0 1.188529 9.284931 1.974726 28 6 0 1.303217 9.709693 0.659754 29 6 0 0.339369 10.493416 0.044330 30 6 0 -0.779193 10.860735 0.785860 31 6 0 -0.891762 10.436194 2.100110 32 1 0 3.997254 11.885026 6.083829 33 1 0 0.800596 12.632770 3.523656 34 1 0 0.898576 7.980412 5.330051 35 1 0 -2.210788 8.979149 4.143892 36 1 0 -2.733797 7.069727 8.960764 37 1 0 -1.019625 6.778534 10.485872 38 1 0 0.631774 5.741866 11.980151 39 1 0 3.189742 4.946249 8.607681 40 1 0 1.512941 5.967536 7.105141 41 1 0 1.961173 8.672131 2.421769 42 1 0 0.462508 10.806477 -0.986322 43 1 0 -1.565720 11.472003 0.357249 44 1 0 -0.941909 11.087548 4.836406 45 1 0 -0.251579 10.114967 6.146693 46 1 0 -0.489732 6.496878 3.635485 47 1 0 -2.264815 6.519289 3.637274 48 1 0 -1.371040 7.427317 2.407424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927366 0.000000 3 F 8.717655 5.423021 0.000000 4 O 4.639003 4.246554 4.795762 0.000000 5 N 5.447006 3.883830 5.609997 2.852655 0.000000 6 N 5.939015 5.185809 6.194851 3.086555 1.350512 7 N 7.632997 5.325473 5.677780 4.516160 2.192190 8 N 2.556068 5.270890 7.406130 2.760527 4.385189 9 N 9.349182 12.699480 13.141635 9.011323 10.179557 10 C 7.219171 5.844115 6.182498 4.074282 2.083198 11 C 6.595926 4.017999 5.281222 3.827570 1.345676 12 C 4.088580 3.015291 5.833727 2.422648 1.446318 13 C 4.036767 2.886215 4.882661 1.404089 2.500622 14 C 2.848718 3.008660 5.879145 2.439812 3.848554 15 C 3.715607 3.808799 5.597445 2.963499 5.059302 16 C 1.737259 4.233817 7.162013 2.932649 4.268695 17 C 1.714646 6.346329 9.526123 4.977104 5.927621 18 C 2.543222 6.358909 8.775500 4.072186 5.347803 19 C 8.188824 11.582942 12.242225 7.976683 9.179794 20 C 3.982853 7.642651 9.472007 4.748905 6.060599 21 C 4.699305 8.733991 10.828743 6.071137 7.053450 22 C 6.073852 9.959385 11.624205 6.958154 7.964416 23 C 6.764628 10.225692 11.204253 6.763310 8.012535 24 C 6.297100 9.316692 9.899132 5.607292 7.153574 25 C 4.981757 7.997397 8.962764 4.469504 6.130078 26 C 5.267918 2.374877 3.627081 2.359810 3.018050 27 C 6.424936 3.624370 2.348504 2.650338 3.665967 28 C 7.595353 4.078172 1.344850 4.035978 4.683513 29 C 7.844020 3.617360 2.352962 4.949733 5.155659 30 C 6.931739 2.343704 3.610225 4.799937 4.714691 31 C 5.611364 1.354427 4.068847 3.688087 3.682293 32 H 8.007048 6.919083 6.822370 4.796634 3.125398 33 H 6.776567 3.411672 5.103538 4.321394 2.136019 34 H 4.099363 4.781269 5.739723 0.977977 3.250078 35 H 2.845762 2.293097 6.231535 3.357362 4.114140 36 H 2.448676 7.257282 10.605966 6.040878 6.851152 37 H 4.423521 8.745415 11.359925 6.573402 7.302458 38 H 6.770173 10.821504 12.672789 7.978986 8.811710 39 H 7.122340 9.755717 9.736348 5.795810 7.482353 40 H 4.926207 7.377734 7.953309 3.623146 5.634962 41 H 6.561018 4.513748 2.589521 2.251189 3.783017 42 H 8.877479 4.504716 2.597798 5.994120 6.125090 43 H 7.374120 2.555512 4.510072 5.769506 5.443763 44 H 4.150414 2.316316 6.159459 3.361944 2.072159 45 H 3.497363 3.846101 6.772730 2.721141 2.044575 46 H 4.208566 4.651882 5.471367 2.630683 5.190071 47 H 3.463658 4.389000 6.572810 3.945755 5.962653 48 H 4.611401 3.467680 4.881933 3.365486 5.263372 6 7 8 9 10 6 N 0.000000 7 N 2.262577 0.000000 8 N 4.452881 6.446203 0.000000 9 N 9.195185 11.290954 7.632480 0.000000 10 C 1.321796 1.358190 5.750030 9.976852 0.000000 11 C 2.203548 1.322390 5.676807 11.357510 2.087247 12 C 2.434940 3.603326 3.376416 10.049184 3.473874 13 C 3.297829 4.422703 2.970498 10.011750 4.295733 14 C 4.612122 5.903690 2.477588 10.051321 5.733631 15 C 5.743530 6.945713 3.172200 10.364910 6.792561 16 C 4.718060 6.437588 1.305045 8.894058 5.991541 17 C 6.039040 8.044596 2.306745 7.760472 7.354706 18 C 5.253243 7.378941 1.378669 6.862438 6.560829 19 C 8.261852 10.414599 6.486629 1.163213 9.127994 20 C 5.643973 7.883574 2.462900 5.393097 6.870301 21 C 6.554984 8.806601 3.732528 4.832398 7.735983 22 C 7.280423 9.532200 4.877757 3.510298 8.354957 23 C 7.207750 9.423764 5.089829 2.592221 8.191974 24 C 6.387020 8.564312 4.252184 3.510836 7.375115 25 C 5.553993 7.756779 2.871326 4.833493 6.674375 26 C 4.023063 4.382383 4.427023 11.345408 4.659001 27 C 4.397021 4.502646 5.181911 11.509126 4.787272 28 C 5.482612 5.080096 6.531387 12.822059 5.634464 29 C 6.175218 5.529907 7.208083 13.915311 6.305285 30 C 5.915652 5.427939 6.690543 13.790262 6.207862 31 C 4.908533 4.873179 5.366004 12.571986 5.433926 32 H 2.101063 2.151166 6.371146 9.684888 1.081945 33 H 3.232411 2.149327 6.170002 12.300259 3.147123 34 H 3.262378 5.057903 1.907190 8.163289 4.410402 35 H 5.086833 6.131160 3.322079 10.947781 6.144482 36 H 6.909241 8.932747 3.350783 7.717265 8.208324 37 H 6.920982 9.123530 4.073307 5.635938 8.124323 38 H 8.109698 10.340396 5.835810 3.493201 9.151627 39 H 6.648126 8.716414 4.892086 3.494499 7.518303 40 H 5.145393 7.245254 2.525687 5.647406 6.244180 41 H 4.188565 4.577213 4.923749 10.699431 4.595647 42 H 7.123070 6.256723 8.281095 14.916289 7.130905 43 H 6.712593 6.093518 7.452689 14.704767 6.975024 44 H 3.262846 3.955036 4.085759 10.978766 4.118076 45 H 2.525380 4.187285 2.767033 9.223536 3.752692 46 H 5.647800 6.985624 2.990141 9.638186 6.683689 47 H 6.642797 7.932589 3.470496 10.546460 7.752850 48 H 6.086393 6.954689 4.179210 11.326882 6.993396 11 12 13 14 15 11 C 0.000000 12 C 2.523841 0.000000 13 C 3.393062 1.554146 0.000000 14 C 4.798807 2.543842 1.566122 0.000000 15 C 5.901175 3.918855 2.564163 1.534446 0.000000 16 C 5.454563 2.969467 2.522560 1.504335 2.481264 17 C 7.214481 4.789429 4.817685 3.915579 4.672610 18 C 6.681197 4.387670 4.270091 3.670756 4.346738 19 C 10.394960 8.972002 8.928027 8.919913 9.263343 20 C 7.400567 5.368915 5.282779 4.933533 5.478329 21 C 8.386212 6.411091 6.527885 6.146152 6.769229 22 C 9.268596 7.491355 7.594559 7.344484 7.885331 23 C 9.275975 7.683342 7.628995 7.543337 7.934251 24 C 8.394646 6.840278 6.598295 6.599127 6.872776 25 C 7.416140 5.641879 5.343154 5.237179 5.562326 26 C 3.319239 2.518443 1.524982 2.538032 2.997944 27 C 3.752554 3.588033 2.534611 3.622765 3.664268 28 C 4.416560 4.729807 3.809688 4.770090 4.655239 29 C 4.715141 5.090107 4.354541 5.125942 5.093436 30 C 4.371672 4.400165 3.851705 4.424471 4.634187 31 C 3.675736 3.113978 2.564688 3.127977 3.614997 32 H 3.132218 4.460798 5.220103 6.637739 7.643326 33 H 1.081058 2.858667 3.601759 4.874301 5.925586 34 H 4.414774 2.665958 1.923687 2.470337 3.065657 35 H 4.905933 2.736221 2.168931 1.093363 2.154214 36 H 8.131604 5.747367 5.876990 4.951755 5.671744 37 H 8.624172 6.563529 6.819871 6.312595 7.047016 38 H 10.103129 8.351756 8.555903 8.275135 8.863781 39 H 8.648322 7.297902 6.939726 7.074908 7.214554 40 H 6.871664 5.156502 4.627988 4.613856 4.790841 41 H 4.047903 3.828808 2.726271 3.862671 3.817527 42 H 5.547812 6.138411 5.438432 6.176509 6.056736 43 H 5.012826 5.081012 4.701113 5.099738 5.346592 44 H 2.716981 1.091097 2.189620 2.811135 4.223306 45 H 3.299457 1.091279 2.177395 2.733050 4.179099 46 H 6.091673 4.227371 2.788658 2.170460 1.092462 47 H 6.849726 4.710536 3.514999 2.171247 1.092983 48 H 5.882904 4.241173 2.831500 2.175027 1.092700 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229671 1.371899 0.000000 19 C 7.740279 6.610856 5.699230 0.000000 20 C 3.597293 2.535682 1.469433 4.229885 0.000000 21 C 4.722551 3.028640 2.502829 3.717707 1.403219 22 C 5.979175 4.406354 3.774366 2.452348 2.424881 23 C 6.327651 5.206746 4.270230 1.429009 2.800877 24 C 5.545486 4.944440 3.764639 2.452411 2.425313 25 C 4.161960 3.763954 2.486880 3.718362 1.402646 26 C 3.865270 6.247870 5.756104 10.290457 6.763004 27 C 4.872012 7.236112 6.550283 10.519627 7.365538 28 C 6.126792 8.529455 7.903289 11.853716 8.745289 29 C 6.579267 8.992544 8.553382 12.907290 9.546593 30 C 5.875447 8.224416 7.967913 12.730922 9.097429 31 C 4.534337 6.862774 6.616110 11.491699 7.769989 32 H 6.777844 7.957088 7.074652 8.929657 7.174510 33 H 5.731448 7.623039 7.225538 11.307598 8.092988 34 H 2.423307 4.173137 3.158030 7.100008 3.772069 35 H 2.119428 4.264619 4.333142 9.802807 5.702940 36 H 3.491745 1.080605 2.215988 6.607479 2.940642 37 H 4.828805 2.741689 2.729834 4.583092 2.163374 38 H 6.866295 5.069282 4.648088 2.675480 3.408046 39 H 6.187516 5.883361 4.634004 2.675935 3.408609 40 H 3.784528 4.034995 2.687760 4.592463 2.152597 41 H 4.888034 7.130827 6.269258 9.752914 6.897651 42 H 7.643351 10.059174 9.629632 13.924279 10.616624 43 H 6.521822 8.787436 8.671904 13.627257 9.876258 44 H 3.379661 5.139340 5.008600 9.885205 6.130513 45 H 2.556706 3.927190 3.540122 8.132669 4.485651 46 H 2.766993 4.796206 4.187648 8.573758 5.083999 47 H 2.690488 4.482258 4.395503 9.435910 5.582188 48 H 3.436357 5.706909 5.403223 10.241475 6.526201 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.411747 1.402885 0.000000 24 C 2.790682 2.428493 1.401920 0.000000 25 C 2.415836 2.790348 2.411557 1.386179 0.000000 26 C 8.035986 9.077014 9.031143 7.922816 6.712708 27 C 8.697778 9.605038 9.359135 8.137213 7.053244 28 C 10.081030 10.988258 10.717546 9.473429 8.414076 29 C 10.846377 11.853284 11.708633 10.518817 9.378030 30 C 10.331919 11.438985 11.457347 10.362084 9.132070 31 C 8.978540 10.109614 10.189789 9.147212 7.885374 32 H 7.949296 8.401492 8.135100 7.372702 6.862056 33 H 9.104935 10.072364 10.138198 9.240760 8.182134 34 H 5.102799 5.998510 5.846323 4.730255 3.536166 35 H 6.804226 8.074212 8.403153 7.546373 6.171407 36 H 2.932375 4.252882 5.275554 5.288700 4.291645 37 H 1.085014 2.132943 3.389755 3.875466 3.404316 38 H 2.147022 1.084639 2.159750 3.411019 3.874961 39 H 3.875450 3.411282 2.158938 1.084776 2.148257 40 H 3.397813 3.874520 3.394887 2.142737 1.084196 41 H 8.247314 9.039939 8.662933 7.389246 6.406603 42 H 11.923452 12.919253 12.745526 11.534996 10.416198 43 H 11.064709 12.223971 12.325078 11.275360 10.012627 44 H 7.094314 8.253210 8.567134 7.791562 6.555252 45 H 5.425245 6.526023 6.825550 6.107796 4.918100 46 H 6.440917 7.428469 7.307517 6.150410 4.919810 47 H 6.779953 7.936681 8.091868 7.126854 5.814449 48 H 7.832061 8.935080 8.934976 7.822073 6.539853 26 27 28 29 30 26 C 0.000000 27 C 1.395987 0.000000 28 C 2.410270 1.386625 0.000000 29 C 2.829650 2.430625 1.386352 0.000000 30 C 2.446012 2.787202 2.382694 1.391392 0.000000 31 C 1.396779 2.380911 2.724034 2.396913 1.385698 32 H 5.627049 5.615528 6.435098 7.196682 7.206392 33 H 3.174943 3.709138 4.122978 4.110387 3.623723 34 H 3.195841 3.611654 4.996580 5.879349 5.635676 35 H 2.766296 4.044025 5.002113 5.059912 4.106849 36 H 7.302159 8.312430 9.600712 10.033384 9.220698 37 H 8.339938 9.143171 10.513795 11.165707 10.526747 38 H 10.055125 10.628820 12.014403 12.850158 12.389746 39 H 8.145277 8.174663 9.456158 10.593709 10.578964 40 H 5.894241 6.118130 7.455920 8.468525 8.314481 41 H 2.147800 1.082751 2.148055 3.405811 3.869858 42 H 3.913627 3.407348 2.149255 1.084165 2.164577 43 H 3.413240 3.871099 3.380539 2.164467 1.084427 44 H 2.745804 3.997175 4.937965 4.995864 4.060153 45 H 3.463049 4.490899 5.717353 6.142579 5.438113 46 H 3.324285 3.653480 4.731999 5.436554 5.219904 47 H 4.007306 4.726353 5.636944 5.956904 5.402387 48 H 2.666350 3.192076 3.926224 4.232101 3.842930 31 32 33 34 35 31 C 0.000000 32 H 6.470827 0.000000 33 H 3.116971 4.163198 0.000000 34 H 4.434940 5.041428 4.991703 0.000000 35 H 2.835464 7.123710 4.775152 3.474564 0.000000 36 H 7.860965 8.761900 8.544093 5.215895 5.207849 37 H 9.149635 8.403768 9.276731 5.630853 6.817792 38 H 11.044143 9.155953 10.909875 7.021831 8.942434 39 H 9.441751 7.427552 9.520396 5.019806 8.084270 40 H 7.127541 6.498583 7.599988 2.753191 5.630716 41 H 3.369662 5.280056 4.271740 3.172647 4.523851 42 H 3.390755 7.977764 4.877454 6.933496 6.066690 43 H 2.136513 7.994434 4.119827 6.556884 4.579203 44 H 2.813200 5.156293 2.673453 3.644910 2.556360 45 H 4.109483 4.603220 3.785066 2.558532 3.023209 46 H 4.247024 7.426948 6.271094 2.645718 3.063034 47 H 4.426092 8.601759 6.839905 3.873940 2.512069 48 H 3.062269 7.887059 5.749672 3.741500 2.475617 36 37 38 39 40 36 H 0.000000 37 H 2.312819 0.000000 38 H 4.712429 2.456557 0.000000 39 H 6.302551 4.960206 4.306944 0.000000 40 H 4.763711 4.301273 4.959144 2.472310 0.000000 41 H 8.207856 8.803444 10.085456 7.325100 5.426760 42 H 11.096134 12.248766 13.921507 11.568275 9.486334 43 H 9.734728 11.176578 13.143642 11.544243 9.236416 44 H 6.030263 7.105639 9.060126 8.307143 6.114571 45 H 4.832586 5.527220 7.343947 6.679432 4.607965 46 H 5.807114 6.876621 8.453477 6.376968 4.040967 47 H 5.372381 6.965702 8.865564 7.545303 5.157710 48 H 6.703078 8.112074 9.924169 8.087004 5.702355 41 42 43 44 45 41 H 0.000000 42 H 4.291447 0.000000 43 H 4.953838 2.522264 0.000000 44 H 4.482477 5.996295 4.538700 0.000000 45 H 4.566520 7.201945 6.089842 1.771813 0.000000 46 H 3.494534 6.390658 6.054458 4.766647 4.410606 47 H 4.896034 6.869927 5.981361 4.904792 4.824853 48 H 3.557164 5.128170 4.538789 4.413774 4.739071 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774980 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293447 0.0722033 0.0655509 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1629979385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000374 -0.000093 0.000177 Rot= 1.000000 0.000005 -0.000005 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989307 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009755 -0.000001614 -0.000000622 2 9 -0.000002858 0.000000602 0.000001835 3 9 -0.000006760 0.000002045 0.000003554 4 8 -0.000000997 0.000003013 -0.000000080 5 7 0.000004535 -0.000020431 0.000005839 6 7 -0.000006007 0.000004159 -0.000000001 7 7 -0.000001584 -0.000006470 0.000001245 8 7 0.000011605 -0.000003743 0.000003852 9 7 0.000000475 -0.000001416 -0.000002050 10 6 0.000005925 0.000005467 -0.000003871 11 6 0.000001677 0.000012669 0.000000799 12 6 0.000002239 0.000014146 -0.000001747 13 6 0.000001561 -0.000014631 0.000010460 14 6 0.000008443 0.000004719 -0.000001000 15 6 -0.000009939 -0.000001037 -0.000000654 16 6 -0.000030120 0.000005494 -0.000000102 17 6 0.000001042 0.000003418 0.000001860 18 6 -0.000000311 -0.000003041 -0.000001769 19 6 -0.000004905 -0.000001214 -0.000000574 20 6 0.000000057 0.000001022 -0.000007071 21 6 0.000000827 -0.000004596 0.000007694 22 6 -0.000009781 0.000004784 -0.000000247 23 6 0.000009368 -0.000005278 -0.000002991 24 6 -0.000002977 -0.000000077 -0.000001802 25 6 0.000003920 0.000001090 -0.000001529 26 6 0.000002385 0.000002110 -0.000006749 27 6 -0.000001854 -0.000001947 0.000003443 28 6 0.000007287 0.000001103 -0.000011417 29 6 0.000000322 -0.000000574 0.000002365 30 6 -0.000001853 0.000000743 0.000006688 31 6 0.000000300 0.000001966 -0.000009122 32 1 0.000000764 -0.000002324 0.000000558 33 1 0.000004150 -0.000000297 0.000000290 34 1 0.000000931 0.000002410 -0.000000235 35 1 0.000000421 0.000003727 0.000000228 36 1 -0.000003187 0.000001761 -0.000001549 37 1 0.000001196 -0.000002060 0.000001187 38 1 -0.000000693 -0.000001344 0.000000635 39 1 0.000001104 -0.000001577 -0.000002384 40 1 0.000001842 -0.000002862 0.000001401 41 1 -0.000001821 0.000000725 0.000002822 42 1 0.000000441 0.000001003 0.000000169 43 1 -0.000000037 0.000001551 0.000000528 44 1 -0.000000773 -0.000002014 0.000004255 45 1 -0.000000228 -0.000002640 -0.000002079 46 1 0.000001981 0.000000960 0.000000918 47 1 0.000002288 0.000001524 -0.000000847 48 1 -0.000000153 -0.000001025 -0.000002135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030120 RMS 0.000005177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012601 RMS 0.000002603 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= -1.93D-08 DEPred=-1.94D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.78D-03 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00305 0.00315 0.00432 0.00704 Eigenvalues --- 0.00834 0.00945 0.01307 0.01607 0.01654 Eigenvalues --- 0.01793 0.01874 0.02040 0.02067 0.02080 Eigenvalues --- 0.02128 0.02137 0.02165 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02269 0.02295 Eigenvalues --- 0.02474 0.02483 0.02562 0.03056 0.04469 Eigenvalues --- 0.04653 0.04878 0.05174 0.05437 0.05559 Eigenvalues --- 0.05633 0.05926 0.06149 0.06516 0.06943 Eigenvalues --- 0.07263 0.08376 0.08521 0.09675 0.12745 Eigenvalues --- 0.15650 0.15702 0.15893 0.15921 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16027 0.16043 0.16339 0.16939 0.18281 Eigenvalues --- 0.19038 0.19473 0.20968 0.22037 0.22400 Eigenvalues --- 0.22451 0.22894 0.23191 0.23522 0.23755 Eigenvalues --- 0.23967 0.24429 0.24630 0.24953 0.24980 Eigenvalues --- 0.25034 0.25138 0.25461 0.25847 0.26847 Eigenvalues --- 0.27888 0.28608 0.29268 0.29812 0.30838 Eigenvalues --- 0.31558 0.33192 0.34109 0.34471 0.34534 Eigenvalues --- 0.34576 0.34684 0.34805 0.34983 0.35321 Eigenvalues --- 0.35414 0.35448 0.35479 0.35489 0.35538 Eigenvalues --- 0.35680 0.35884 0.35931 0.36006 0.36381 Eigenvalues --- 0.39462 0.39996 0.41027 0.41610 0.42354 Eigenvalues --- 0.43002 0.43581 0.45370 0.46433 0.46598 Eigenvalues --- 0.46756 0.46887 0.46974 0.47581 0.47695 Eigenvalues --- 0.47850 0.48025 0.50642 0.51176 0.52157 Eigenvalues --- 0.53485 0.54065 0.54526 0.56621 0.60016 Eigenvalues --- 0.64369 0.66567 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.58065515D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40015 -0.27496 -0.12519 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045753 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28294 -0.00001 0.00002 -0.00003 -0.00002 3.28293 R2 3.24021 -0.00000 -0.00001 0.00000 -0.00001 3.24020 R3 2.55950 0.00000 -0.00001 0.00001 -0.00000 2.55949 R4 2.54140 -0.00001 0.00001 -0.00001 -0.00000 2.54140 R5 2.65334 -0.00000 0.00002 -0.00001 0.00001 2.65335 R6 1.84811 -0.00000 0.00003 -0.00000 0.00002 1.84813 R7 2.55210 -0.00000 0.00001 -0.00001 0.00000 2.55210 R8 2.54296 0.00001 -0.00001 0.00001 0.00000 2.54296 R9 2.73315 0.00000 -0.00000 -0.00000 -0.00000 2.73314 R10 2.49783 0.00000 -0.00001 0.00001 0.00000 2.49783 R11 2.56661 -0.00000 0.00001 -0.00001 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 0.00000 2.49896 R13 2.46618 0.00001 -0.00001 0.00002 0.00001 2.46619 R14 2.60531 -0.00000 0.00001 -0.00000 0.00001 2.60532 R15 2.19815 -0.00000 -0.00000 0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93691 0.00000 -0.00002 0.00001 -0.00000 2.93691 R19 2.06188 -0.00000 0.00000 -0.00000 0.00000 2.06188 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95954 -0.00000 0.00002 -0.00001 0.00001 2.95955 R22 2.88180 0.00001 -0.00002 0.00002 0.00000 2.88180 R23 2.89968 0.00000 -0.00002 0.00002 -0.00000 2.89968 R24 2.84278 0.00000 -0.00000 0.00001 0.00000 2.84278 R25 2.06616 0.00000 0.00000 0.00000 0.00001 2.06616 R26 2.06445 0.00000 -0.00000 0.00001 0.00000 2.06446 R27 2.06544 -0.00000 0.00000 -0.00001 -0.00000 2.06544 R28 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00001 2.59252 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 -0.00001 0.00001 0.00000 2.77683 R32 2.70044 -0.00000 0.00000 -0.00001 -0.00000 2.70043 R33 2.65170 0.00001 -0.00000 0.00001 0.00001 2.65171 R34 2.65062 0.00001 -0.00000 0.00001 0.00001 2.65062 R35 2.61766 -0.00001 0.00000 -0.00001 -0.00001 2.61765 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R37 2.65107 0.00001 -0.00001 0.00001 0.00000 2.65107 R38 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 -0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 -0.00000 0.00000 -0.00000 2.61950 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00001 2.04883 R43 2.63803 -0.00000 0.00000 -0.00001 -0.00000 2.63803 R44 2.63953 0.00000 0.00000 0.00001 0.00001 2.63954 R45 2.62034 0.00001 -0.00001 0.00001 0.00000 2.62035 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 R48 2.62935 0.00000 0.00000 0.00000 0.00001 2.62935 R49 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61859 -0.00001 0.00000 -0.00001 -0.00001 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 -0.00000 0.00001 0.00000 1.56433 A2 1.85599 -0.00000 -0.00002 -0.00001 -0.00003 1.85596 A3 1.91336 -0.00000 0.00001 -0.00002 -0.00001 1.91335 A4 2.11221 0.00000 -0.00001 0.00001 0.00000 2.11221 A5 2.25725 0.00000 -0.00000 0.00001 0.00000 2.25726 A6 1.78780 0.00000 -0.00001 0.00002 0.00001 1.78781 A7 1.78489 0.00000 -0.00001 0.00001 0.00000 1.78490 A8 1.96064 -0.00000 0.00001 0.00000 0.00001 1.96065 A9 2.01021 -0.00000 0.00001 -0.00002 -0.00001 2.01020 A10 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A11 2.15145 0.00000 -0.00001 0.00002 0.00000 2.15145 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 -0.00000 0.00001 0.00000 2.14611 A14 2.20850 -0.00000 -0.00000 -0.00001 -0.00001 2.20849 A15 1.96965 0.00000 -0.00000 0.00000 -0.00000 1.96965 A16 1.89704 0.00000 -0.00001 0.00005 0.00004 1.89708 A17 1.85911 -0.00000 -0.00000 -0.00001 -0.00002 1.85909 A18 1.92886 0.00000 -0.00001 0.00001 0.00001 1.92887 A19 1.91192 -0.00000 0.00003 -0.00004 -0.00001 1.91191 A20 1.89471 -0.00000 0.00000 -0.00002 -0.00001 1.89469 A21 1.91735 -0.00000 0.00002 -0.00002 -0.00000 1.91735 A22 1.92575 0.00000 -0.00002 0.00003 0.00002 1.92576 A23 1.87229 0.00000 0.00001 -0.00000 0.00000 1.87230 A24 1.90636 0.00000 -0.00001 0.00000 -0.00000 1.90636 A25 1.91547 0.00000 -0.00001 -0.00000 -0.00001 1.91546 A26 1.92646 -0.00001 0.00001 -0.00001 -0.00000 1.92646 A27 1.94742 0.00000 -0.00001 0.00001 -0.00000 1.94742 A28 1.92800 0.00000 -0.00001 0.00001 -0.00000 1.92800 A29 1.88428 -0.00000 -0.00000 -0.00001 -0.00001 1.88427 A30 1.91069 -0.00000 0.00002 -0.00002 0.00000 1.91069 A31 1.90186 0.00000 0.00000 0.00001 0.00001 1.90187 A32 1.89039 0.00000 -0.00001 0.00000 -0.00000 1.89038 A33 1.92502 -0.00000 0.00001 -0.00003 -0.00002 1.92500 A34 1.92556 0.00000 0.00000 0.00002 0.00002 1.92558 A35 1.93109 0.00000 -0.00002 0.00003 0.00001 1.93110 A36 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A37 1.89613 -0.00000 0.00000 -0.00001 -0.00001 1.89612 A38 1.88899 -0.00000 -0.00000 0.00000 -0.00000 1.88898 A39 1.98195 0.00000 -0.00000 -0.00000 -0.00001 1.98195 A40 2.14387 0.00001 -0.00001 0.00003 0.00002 2.14389 A41 2.15705 -0.00001 0.00001 -0.00003 -0.00001 2.15703 A42 1.92819 0.00000 0.00001 0.00000 0.00002 1.92821 A43 2.10547 -0.00000 -0.00001 -0.00002 -0.00003 2.10544 A44 2.24925 0.00000 -0.00000 0.00002 0.00002 2.24927 A45 1.98957 -0.00000 -0.00002 -0.00001 -0.00003 1.98954 A46 2.08872 0.00000 -0.00001 0.00001 0.00000 2.08872 A47 2.20480 0.00000 0.00002 0.00000 0.00002 2.20482 A48 2.11523 -0.00000 0.00000 -0.00001 -0.00001 2.11523 A49 2.09351 0.00000 0.00001 0.00002 0.00002 2.09353 A50 2.07445 -0.00000 -0.00001 -0.00001 -0.00002 2.07443 A51 2.10886 0.00000 0.00000 0.00001 0.00001 2.10887 A52 2.09872 0.00000 0.00001 0.00000 0.00002 2.09874 A53 2.07546 -0.00000 -0.00002 -0.00001 -0.00003 2.07543 A54 2.09035 -0.00000 0.00000 -0.00000 0.00000 2.09035 A55 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A56 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A57 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A58 2.09541 0.00000 0.00000 0.00001 0.00001 2.09542 A59 2.09363 0.00000 -0.00001 -0.00000 -0.00001 2.09362 A60 2.09007 0.00000 0.00000 0.00000 0.00001 2.09008 A61 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00001 2.09942 A63 2.10898 0.00000 0.00001 0.00000 0.00001 2.10899 A64 2.08305 0.00000 0.00000 0.00002 0.00002 2.08307 A65 2.09112 -0.00000 -0.00001 -0.00002 -0.00003 2.09109 A66 2.10011 -0.00000 0.00000 -0.00001 -0.00001 2.10011 A67 2.14140 0.00000 -0.00001 0.00001 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 0.00000 0.00001 2.04161 A69 2.09505 -0.00000 -0.00001 0.00000 -0.00000 2.09504 A70 2.08693 -0.00000 0.00001 -0.00002 -0.00001 2.08691 A71 2.10121 0.00000 -0.00000 0.00002 0.00002 2.10123 A72 2.06959 0.00000 -0.00000 0.00000 0.00000 2.06960 A73 2.07634 0.00000 -0.00001 0.00000 -0.00000 2.07634 A74 2.13725 -0.00000 0.00001 -0.00001 -0.00000 2.13725 A75 2.06187 0.00000 -0.00000 0.00001 0.00000 2.06187 A76 2.10166 -0.00000 0.00000 -0.00001 -0.00000 2.10166 A77 2.11965 -0.00000 -0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 0.00000 2.08276 A79 2.11910 -0.00000 -0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 -0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A82 2.05228 -0.00000 0.00001 0.00000 0.00001 2.05230 A83 2.14784 0.00000 -0.00000 -0.00000 -0.00001 2.14783 A84 3.14141 0.00000 -0.00001 0.00002 0.00001 3.14142 A85 3.14199 -0.00000 0.00003 -0.00005 -0.00002 3.14197 D1 0.00105 -0.00000 0.00001 -0.00000 0.00001 0.00106 D2 3.11679 -0.00000 0.00003 -0.00005 -0.00002 3.11677 D3 0.00667 0.00000 -0.00001 -0.00002 -0.00003 0.00664 D4 -3.11240 -0.00000 -0.00002 -0.00001 -0.00003 -3.11243 D5 1.28196 -0.00000 -0.00004 -0.00008 -0.00012 1.28184 D6 -0.82082 -0.00000 -0.00003 -0.00009 -0.00012 -0.82094 D7 -2.92004 0.00000 -0.00004 -0.00009 -0.00013 -2.92017 D8 0.00151 -0.00000 0.00004 -0.00010 -0.00006 0.00145 D9 3.11642 -0.00000 -0.00008 -0.00001 -0.00008 3.11634 D10 -0.00231 0.00000 -0.00003 0.00009 0.00006 -0.00224 D11 -3.13225 -0.00000 -0.00000 0.00001 0.00001 -3.13224 D12 -3.11433 0.00000 0.00010 -0.00001 0.00009 -3.11424 D13 0.03891 -0.00000 0.00013 -0.00010 0.00003 0.03894 D14 -1.55430 0.00000 -0.00005 -0.00010 -0.00016 -1.55446 D15 2.58279 -0.00000 -0.00003 -0.00016 -0.00019 2.58260 D16 0.54433 -0.00000 -0.00002 -0.00016 -0.00019 0.54414 D17 1.55479 0.00000 -0.00019 0.00001 -0.00018 1.55461 D18 -0.59130 -0.00000 -0.00017 -0.00004 -0.00022 -0.59152 D19 -2.62977 -0.00000 -0.00017 -0.00004 -0.00021 -2.62998 D20 -0.00029 0.00000 -0.00004 0.00008 0.00004 -0.00024 D21 3.13366 0.00000 -0.00001 0.00004 0.00002 3.13369 D22 -0.00104 0.00000 0.00002 -0.00003 -0.00000 -0.00104 D23 -3.13484 0.00000 -0.00000 0.00002 0.00002 -3.13482 D24 0.00196 -0.00000 0.00000 -0.00004 -0.00004 0.00192 D25 3.13139 0.00000 -0.00003 0.00005 0.00002 3.13141 D26 -0.00852 0.00000 -0.00000 0.00002 0.00001 -0.00850 D27 -3.12403 0.00000 -0.00002 0.00006 0.00004 -3.12399 D28 0.01397 -0.00000 -0.00001 -0.00003 -0.00004 0.01394 D29 -3.14158 -0.00000 0.00001 0.00002 0.00003 -3.14155 D30 0.92979 -0.00000 0.00011 -0.00036 -0.00025 0.92954 D31 3.04426 -0.00000 0.00010 -0.00033 -0.00023 3.04403 D32 -1.12474 -0.00000 0.00010 -0.00034 -0.00025 -1.12499 D33 3.05806 0.00000 0.00009 -0.00028 -0.00020 3.05786 D34 -1.11066 0.00000 0.00007 -0.00025 -0.00018 -1.11083 D35 1.00352 -0.00000 0.00007 -0.00027 -0.00019 1.00333 D36 -1.13828 -0.00000 0.00010 -0.00032 -0.00022 -1.13850 D37 0.97619 0.00000 0.00009 -0.00029 -0.00020 0.97599 D38 3.09037 -0.00000 0.00009 -0.00030 -0.00021 3.09015 D39 -1.05800 -0.00000 0.00001 -0.00003 -0.00003 -1.05803 D40 1.07172 -0.00000 0.00002 -0.00005 -0.00002 1.07169 D41 3.13579 -0.00000 0.00001 -0.00004 -0.00004 3.13575 D42 3.11582 0.00000 -0.00000 -0.00003 -0.00003 3.11579 D43 -1.03764 -0.00000 0.00002 -0.00005 -0.00003 -1.03767 D44 1.02643 0.00000 0.00000 -0.00004 -0.00004 1.02639 D45 1.00835 0.00000 0.00001 -0.00002 -0.00001 1.00833 D46 3.13807 -0.00000 0.00003 -0.00004 -0.00001 3.13806 D47 -1.08105 -0.00000 0.00001 -0.00004 -0.00002 -1.08107 D48 -0.01082 0.00000 -0.00003 -0.00001 -0.00005 -0.01086 D49 -3.13942 0.00000 -0.00001 -0.00001 -0.00003 -3.13944 D50 2.07158 -0.00000 -0.00001 -0.00004 -0.00006 2.07152 D51 -1.05702 -0.00000 0.00001 -0.00004 -0.00003 -1.05705 D52 -2.10958 -0.00000 -0.00002 -0.00004 -0.00007 -2.10965 D53 1.04501 -0.00000 -0.00000 -0.00005 -0.00005 1.04496 D54 1.00846 0.00000 -0.00000 -0.00007 -0.00007 1.00839 D55 3.10335 -0.00000 0.00001 -0.00008 -0.00007 3.10328 D56 -1.08997 0.00000 -0.00000 -0.00005 -0.00006 -1.09002 D57 -1.13121 -0.00000 -0.00000 -0.00007 -0.00007 -1.13128 D58 0.96368 -0.00000 0.00001 -0.00008 -0.00007 0.96361 D59 3.05355 0.00000 -0.00000 -0.00005 -0.00006 3.05350 D60 3.08745 -0.00000 -0.00001 -0.00007 -0.00008 3.08737 D61 -1.10085 -0.00000 0.00000 -0.00008 -0.00008 -1.10093 D62 0.98902 0.00000 -0.00001 -0.00005 -0.00006 0.98896 D63 2.36263 0.00000 -0.00004 0.00019 0.00015 2.36277 D64 -0.80742 0.00000 -0.00002 0.00013 0.00012 -0.80730 D65 -1.76936 0.00000 -0.00004 0.00019 0.00015 -1.76922 D66 1.34378 0.00000 -0.00002 0.00014 0.00012 1.34390 D67 0.30230 0.00000 -0.00003 0.00019 0.00016 0.30246 D68 -2.86774 0.00000 -0.00000 0.00014 0.00013 -2.86761 D69 -0.01291 0.00000 0.00001 0.00003 0.00004 -0.01287 D70 -3.13944 -0.00000 -0.00001 -0.00002 -0.00003 -3.13947 D71 3.10379 0.00000 0.00003 0.00002 0.00005 3.10383 D72 -0.02275 -0.00000 0.00001 -0.00003 -0.00002 -0.02277 D73 2.86817 0.00000 0.00037 0.00013 0.00050 2.86867 D74 -0.27451 0.00000 0.00037 0.00014 0.00051 -0.27400 D75 -0.28926 0.00000 0.00039 0.00019 0.00058 -0.28868 D76 2.85125 0.00000 0.00039 0.00020 0.00059 2.85183 D77 3.13051 0.00000 0.00003 0.00002 0.00004 3.13055 D78 -0.02970 0.00000 0.00005 0.00002 0.00006 -0.02964 D79 -0.01001 0.00000 0.00003 0.00000 0.00003 -0.00998 D80 3.11297 0.00000 0.00005 0.00001 0.00005 3.11302 D81 -3.13366 -0.00000 -0.00002 -0.00001 -0.00004 -3.13370 D82 -0.00081 -0.00000 -0.00003 -0.00002 -0.00005 -0.00086 D83 0.00687 -0.00000 -0.00003 -0.00000 -0.00003 0.00684 D84 3.13972 -0.00000 -0.00003 -0.00001 -0.00004 3.13968 D85 0.00633 -0.00000 -0.00001 -0.00000 -0.00002 0.00632 D86 3.13849 0.00000 -0.00000 0.00000 0.00000 3.13849 D87 -3.11689 -0.00000 -0.00003 -0.00001 -0.00004 -3.11693 D88 0.01527 -0.00000 -0.00002 0.00000 -0.00002 0.01525 D89 3.13869 0.00000 -0.00001 -0.00000 -0.00001 3.13868 D90 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00059 D91 0.00650 -0.00000 -0.00002 -0.00001 -0.00003 0.00647 D92 -3.13159 -0.00000 -0.00002 -0.00001 -0.00003 -3.13162 D93 3.14141 -0.00000 0.00001 0.00000 0.00001 3.14142 D94 0.00361 -0.00000 0.00001 -0.00000 0.00001 0.00362 D95 -0.00369 -0.00000 0.00001 0.00000 0.00002 -0.00367 D96 -3.14148 -0.00000 0.00001 -0.00001 0.00001 -3.14147 D97 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D98 -3.13292 0.00000 0.00001 0.00001 0.00002 -3.13290 D99 3.13767 0.00000 0.00001 0.00001 0.00001 3.13768 D100 0.00486 0.00000 0.00001 0.00001 0.00003 0.00489 D101 -3.12900 -0.00000 0.00002 -0.00000 0.00002 -3.12899 D102 0.01327 -0.00000 0.00003 -0.00001 0.00001 0.01328 D103 0.00032 0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 -3.14059 0.00000 0.00001 -0.00001 -0.00001 -3.14060 D105 -0.00977 -0.00000 -0.00003 -0.00001 -0.00003 -0.00981 D106 3.12951 0.00000 -0.00002 -0.00000 -0.00002 3.12949 D107 -3.13878 -0.00000 -0.00001 -0.00001 -0.00001 -3.13880 D108 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D109 3.14074 -0.00000 0.00000 0.00001 0.00001 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D111 -0.00154 0.00000 -0.00001 0.00002 0.00001 -0.00152 D112 3.13998 0.00000 -0.00000 0.00001 0.00000 3.13999 D113 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D114 0.00059 -0.00000 0.00001 -0.00001 -0.00001 0.00058 D115 0.00068 -0.00000 -0.00000 0.00001 0.00000 0.00069 D116 -3.14093 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D117 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00013 D118 -3.14082 0.00000 0.00001 -0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00079 0.00000 -0.00000 0.00001 0.00001 0.00080 D121 3.13858 0.00000 0.00001 0.00001 0.00002 3.13860 D122 -0.00074 0.00000 -0.00001 0.00001 0.00000 -0.00074 D123 -0.00363 0.00000 0.00000 0.00001 0.00001 -0.00362 D124 3.14024 0.00000 -0.00001 0.00000 -0.00001 3.14023 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002734 0.000006 NO RMS Displacement 0.000458 0.000004 NO Predicted change in Energy=-7.868712D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965549 7.979155 6.699071 2 9 0 -1.993288 10.817173 2.790139 3 9 0 2.391430 9.345525 -0.041412 4 8 0 1.083777 8.428130 4.480511 5 7 0 1.110807 11.214470 5.090815 6 7 0 2.125564 10.941004 5.938973 7 7 0 2.681115 12.651156 4.565666 8 7 0 -0.489327 7.380008 6.492235 9 7 0 3.766317 4.200078 11.972438 10 6 0 3.039732 11.827327 5.584183 11 6 0 1.459550 12.231710 4.281835 12 6 0 -0.109746 10.438882 5.114223 13 6 0 -0.053195 9.196240 4.182554 14 6 0 -1.352530 8.344384 4.379586 15 6 0 -1.369682 7.119324 3.455757 16 6 0 -1.475307 7.895502 5.810131 17 6 0 -2.183694 7.277430 8.054161 18 6 0 -0.864045 7.030293 7.772090 19 6 0 2.981195 4.682064 11.262272 20 6 0 0.123639 6.433660 8.681895 21 6 0 -0.110302 6.363557 10.063704 22 6 0 0.820317 5.787772 10.912940 23 6 0 2.016339 5.273842 10.389968 24 6 0 2.265656 5.345170 9.012242 25 6 0 1.325227 5.920359 8.171861 26 6 0 0.071854 9.645979 2.730772 27 6 0 1.188410 9.284902 1.974663 28 6 0 1.303094 9.709670 0.659690 29 6 0 0.339250 10.493404 0.044278 30 6 0 -0.779305 10.860736 0.785817 31 6 0 -0.891874 10.436190 2.100062 32 1 0 3.997356 11.884239 6.084503 33 1 0 0.801450 12.632368 3.523507 34 1 0 0.898471 7.980461 5.330051 35 1 0 -2.210899 8.979294 4.143914 36 1 0 -2.733871 7.069684 8.960722 37 1 0 -1.020167 6.777444 10.485716 38 1 0 0.631360 5.741022 11.979970 39 1 0 3.190408 4.947695 8.607778 40 1 0 1.513498 5.968729 7.105236 41 1 0 1.961044 8.672095 2.421716 42 1 0 0.462386 10.806466 -0.986374 43 1 0 -1.565829 11.472011 0.357208 44 1 0 -0.941771 11.087691 4.836234 45 1 0 -0.251792 10.114981 6.146598 46 1 0 -0.489986 6.496952 3.635375 47 1 0 -2.265069 6.519379 3.637296 48 1 0 -1.371379 7.427404 2.407387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927412 0.000000 3 F 8.717701 5.423023 0.000000 4 O 4.639033 4.246554 4.795765 0.000000 5 N 5.447057 3.884117 5.610054 2.852524 0.000000 6 N 5.938833 5.186081 6.195260 3.086579 1.350514 7 N 7.633074 5.325977 5.677701 4.515826 2.192194 8 N 2.556058 5.270818 7.406117 2.760480 4.384918 9 N 9.349216 12.699355 13.141481 9.011182 10.178908 10 C 7.219058 5.844517 6.182795 4.074112 2.083208 11 C 6.596117 4.018477 5.280997 3.827257 1.345677 12 C 4.088718 3.015328 5.833685 2.422645 1.446317 13 C 4.036825 2.886210 4.882660 1.404093 2.500618 14 C 2.848725 3.008588 5.879179 2.439835 3.848542 15 C 3.715533 3.808677 5.597511 2.963538 5.059295 16 C 1.737249 4.233772 7.162037 2.932660 4.268601 17 C 1.714638 6.346335 9.526126 4.977092 5.927515 18 C 2.543233 6.358891 8.775490 4.072155 5.347580 19 C 8.188858 11.582836 12.242099 7.976559 9.179192 20 C 3.982868 7.642602 9.471955 4.748832 6.060240 21 C 4.699293 8.734134 10.828858 6.071271 7.053516 22 C 6.073849 9.959475 11.624277 6.958235 7.964332 23 C 6.764663 10.225607 11.204151 6.763201 8.011996 24 C 6.297155 9.316437 9.898855 5.606966 7.152619 25 C 4.981818 7.997141 8.962500 4.469147 6.129146 26 C 5.267971 2.374875 3.627080 2.359816 3.018177 27 C 6.424981 3.624370 2.348508 2.650336 3.666014 28 C 7.595401 4.078175 1.344849 4.035978 4.683617 29 C 7.844069 3.617362 2.352958 4.949732 5.155848 30 C 6.931792 2.343706 3.610226 4.799939 4.714940 31 C 5.611420 1.354425 4.068851 3.688095 3.682534 32 H 8.006836 6.919486 6.822823 4.796501 3.125408 33 H 6.776937 3.412231 5.102943 4.321016 2.136022 34 H 4.099375 4.781251 5.739768 0.977989 3.249790 35 H 2.845805 2.293003 6.231573 3.357375 4.114166 36 H 2.448648 7.257288 10.605969 6.040869 6.851057 37 H 4.423494 8.745758 11.360214 6.573722 7.302959 38 H 6.770147 10.821695 12.672960 7.979167 8.811865 39 H 7.122410 9.755327 9.735901 5.795312 7.481059 40 H 4.926322 7.377332 7.952867 3.622498 5.633636 41 H 6.561040 4.513738 2.589544 2.251167 3.782944 42 H 8.877527 4.504719 2.597789 5.994117 6.125287 43 H 7.374176 2.555520 4.510071 5.769511 5.444056 44 H 4.150763 2.316328 6.159286 3.361941 2.072187 45 H 3.497350 3.845998 6.772751 2.721224 2.044561 46 H 4.208512 4.651737 5.471352 2.630672 5.189973 47 H 3.463536 4.388916 6.572897 3.945772 5.962645 48 H 4.611330 3.467536 4.882062 3.365574 5.263450 6 7 8 9 10 6 N 0.000000 7 N 2.262571 0.000000 8 N 4.452465 6.445802 0.000000 9 N 9.194283 11.289758 7.632502 0.000000 10 C 1.321796 1.358189 5.749561 9.975602 0.000000 11 C 2.203543 1.322390 5.676531 11.356657 2.087250 12 C 2.434944 3.603328 3.376346 10.048963 3.473881 13 C 3.297908 4.422631 2.970443 10.011622 4.295739 14 C 4.612078 5.903660 2.477585 10.051331 5.733577 15 C 5.743549 6.945648 3.172252 10.365054 6.792526 16 C 4.717834 6.437452 1.305050 8.894088 5.991317 17 C 6.038667 8.044432 2.306732 7.760517 7.354354 18 C 5.252784 7.378578 1.378674 6.862455 6.560331 19 C 8.260990 10.413501 6.486654 1.163212 9.126823 20 C 5.643357 7.882974 2.462907 5.393112 6.869575 21 C 6.554809 8.806493 3.732589 4.832399 7.735735 22 C 7.280097 9.531867 4.877808 3.510303 8.354500 23 C 7.206942 9.422801 5.089855 2.592219 8.190914 24 C 6.385763 8.562831 4.252168 3.510837 7.373543 25 C 5.552766 7.755430 2.871293 4.833495 6.672921 26 C 4.023353 4.382484 4.426981 11.345276 4.659241 27 C 4.397350 4.502570 5.181880 11.508976 4.787479 28 C 5.483017 5.080151 6.531361 12.821908 5.634803 29 C 6.175654 5.530206 7.208046 13.915162 6.305751 30 C 5.916057 5.428386 6.690498 13.790124 6.208354 31 C 4.908871 4.873554 5.365956 12.571860 5.434325 32 H 2.101066 2.151167 6.370610 9.683361 1.081945 33 H 3.232409 2.149323 6.169825 12.299527 3.147123 34 H 3.262110 5.057420 1.907145 8.163157 4.409983 35 H 5.086792 6.131251 3.322068 10.947776 6.144492 36 H 6.908849 8.932604 3.350777 7.717352 8.207964 37 H 6.921252 9.123977 4.073421 5.635919 8.124599 38 H 8.109630 10.340375 5.835876 3.493211 9.151473 39 H 6.646515 8.714434 4.892046 3.494501 7.516260 40 H 5.143765 7.243451 2.525626 5.647387 6.242288 41 H 4.188808 4.576893 4.923711 10.699264 4.595677 42 H 7.123531 6.257059 8.281061 14.916136 7.131415 43 H 6.713007 6.094099 7.452644 14.704637 6.975580 44 H 3.262835 3.955115 4.085824 10.978647 4.118112 45 H 2.525321 4.187299 2.766941 9.223431 3.752675 46 H 5.647766 6.985381 2.990224 9.638379 6.683536 47 H 6.642752 7.932547 3.470536 10.546628 7.752779 48 H 6.086551 6.954744 4.179264 11.327036 6.993515 11 12 13 14 15 11 C 0.000000 12 C 2.523844 0.000000 13 C 3.392983 1.554144 0.000000 14 C 4.798818 2.543841 1.566127 0.000000 15 C 5.901139 3.918854 2.564167 1.534446 0.000000 16 C 5.454519 2.969483 2.522564 1.504337 2.481267 17 C 7.214468 4.789496 4.817696 3.915575 4.672572 18 C 6.680996 4.387677 4.270078 3.670768 4.346761 19 C 10.394184 8.971811 8.927917 8.919929 9.263480 20 C 7.400174 5.368851 5.282725 4.933539 5.478382 21 C 8.386278 6.411368 6.528038 6.146219 6.769209 22 C 9.268468 7.491526 7.594653 7.344538 7.885348 23 C 9.275302 7.683188 7.628903 7.543355 7.934371 24 C 8.393509 6.839810 6.598007 6.599096 6.872979 25 C 7.415086 5.641396 5.342846 5.237139 5.562526 26 C 3.319262 2.518434 1.524984 2.538033 2.997935 27 C 3.752364 3.587996 2.534606 3.622789 3.664314 28 C 4.416457 4.729770 3.809686 4.770112 4.655278 29 C 4.715259 5.090079 4.354535 5.125944 5.093432 30 C 4.371977 4.400155 3.851702 4.424454 4.634143 31 C 3.676033 3.113984 2.564690 3.127953 3.614942 32 H 3.132222 4.460806 5.220126 6.637666 7.643286 33 H 1.081057 2.858677 3.601630 4.874352 5.925543 34 H 4.414372 2.665880 1.923677 2.470391 3.065788 35 H 4.906060 2.736191 2.168927 1.093366 2.154226 36 H 8.131622 5.747442 5.877002 4.951744 5.671694 37 H 8.624741 6.564140 6.820224 6.312732 7.046940 38 H 10.103277 8.352103 8.556099 8.275213 8.863752 39 H 8.646763 7.297196 6.939286 7.074842 7.214826 40 H 6.870185 5.155708 4.627464 4.613786 4.791169 41 H 4.047517 3.828746 2.726249 3.862696 3.817600 42 H 5.547943 6.138382 5.438425 6.176511 6.056733 43 H 5.013258 5.081016 4.701114 5.099713 5.346527 44 H 2.717072 1.091099 2.189624 2.811225 4.223359 45 H 3.299481 1.091279 2.177383 2.732942 4.179027 46 H 6.091473 4.227338 2.788610 2.170446 1.092463 47 H 6.849740 4.710545 3.515008 2.171259 1.092982 48 H 5.882947 4.241188 2.831538 2.175035 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.433001 0.000000 18 C 2.229688 1.371902 0.000000 19 C 7.740312 6.610899 5.699247 0.000000 20 C 3.597310 2.535702 1.469434 4.229901 0.000000 21 C 4.722603 3.028594 2.502831 3.717706 1.403224 22 C 5.979219 4.406334 3.774370 2.452350 2.424890 23 C 6.327685 5.206788 4.270248 1.429008 2.800894 24 C 5.545495 4.944519 3.764657 2.452415 2.425320 25 C 4.161964 3.764043 2.486901 3.718366 1.402649 26 C 3.865273 6.247879 5.756093 10.290346 6.762954 27 C 4.872026 7.236112 6.550266 10.519500 7.365479 28 C 6.126807 8.529459 7.903277 11.853590 8.745235 29 C 6.579269 8.992550 8.553370 12.907166 9.546541 30 C 5.875438 8.224428 7.967904 12.730808 9.097382 31 C 4.534326 6.862788 6.616103 11.491594 7.769945 32 H 6.777562 7.956608 7.074034 8.928224 7.173628 33 H 5.731507 7.623206 7.225481 11.306950 8.092736 34 H 2.423328 4.173101 3.157980 7.099888 3.771978 35 H 2.119430 4.264635 4.333161 9.802809 5.702946 36 H 3.491730 1.080605 2.215998 6.607560 2.940686 37 H 4.828902 2.741576 2.729848 4.583073 2.163388 38 H 6.866348 5.069226 4.648087 2.675483 3.408053 39 H 6.187510 5.883462 4.634023 2.675943 3.408615 40 H 3.784534 4.035143 2.687809 4.592450 2.152608 41 H 4.888043 7.130805 6.269222 9.752769 6.897572 42 H 7.643353 10.059180 9.629620 13.924153 10.616572 43 H 6.521808 8.787454 8.671899 13.627151 9.876219 44 H 3.379824 5.139602 5.008769 9.885124 6.130596 45 H 2.556617 3.927179 3.540110 8.132584 4.485622 46 H 2.767013 4.796192 4.187694 8.573942 5.084083 47 H 2.690474 4.482182 4.395500 9.436062 5.582226 48 H 3.436362 5.706874 5.403251 10.241621 6.526259 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.411748 1.402887 0.000000 24 C 2.790674 2.428488 1.401919 0.000000 25 C 2.415830 2.790345 2.411560 1.386179 0.000000 26 C 8.036129 9.077105 9.031052 7.922538 6.712425 27 C 8.697901 9.605113 9.359029 8.136920 7.052952 28 C 10.081153 10.988334 10.717444 9.473147 8.413803 29 C 10.846503 11.853363 11.708534 10.518543 9.377766 30 C 10.332056 11.439072 11.457257 10.361821 9.131814 31 C 8.978686 10.109709 10.189706 9.146952 7.885114 32 H 7.948888 8.400850 8.133806 7.370879 6.860408 33 H 9.105134 10.072366 10.137660 9.239771 8.181235 34 H 5.102889 5.998553 5.846211 4.729957 3.535821 35 H 6.804301 8.074267 8.403161 7.546325 6.171355 36 H 2.932286 4.252847 5.275632 5.288845 4.291797 37 H 1.085012 2.132921 3.389743 3.875457 3.404319 38 H 2.147018 1.084640 2.159752 3.411016 3.874959 39 H 3.875444 3.411280 2.158938 1.084778 2.148255 40 H 3.397815 3.874513 3.394876 2.142718 1.084194 41 H 8.247412 9.039992 8.662808 7.388928 6.406285 42 H 11.923575 12.919329 12.745425 11.534724 10.415940 43 H 11.064851 12.224064 12.324995 11.275109 10.012385 44 H 7.094732 8.253511 8.567101 7.791225 6.554922 45 H 5.425580 6.526267 6.825484 6.107419 4.917675 46 H 6.440913 7.428511 7.307680 6.150680 4.920077 47 H 6.779824 7.936614 8.091996 7.127151 5.814751 48 H 7.832067 8.935119 8.935103 7.822266 6.540033 26 27 28 29 30 26 C 0.000000 27 C 1.395985 0.000000 28 C 2.410267 1.386627 0.000000 29 C 2.829643 2.430625 1.386350 0.000000 30 C 2.446008 2.787205 2.382698 1.391395 0.000000 31 C 1.396782 2.380918 2.724039 2.396912 1.385695 32 H 5.627334 5.615828 6.435557 7.197256 7.206951 33 H 3.174785 3.708664 4.122531 4.110211 3.623868 34 H 3.195856 3.611683 4.996614 5.879371 5.635688 35 H 2.766297 4.044050 5.002140 5.059921 4.106835 36 H 7.302169 8.312430 9.600716 10.033389 9.220709 37 H 8.340273 9.143477 10.514099 11.166019 10.527076 38 H 10.055317 10.628996 12.014580 12.850339 12.389936 39 H 8.144842 8.174201 9.455710 10.593277 10.578551 40 H 5.893763 6.117635 7.455466 8.468097 8.314069 41 H 2.147790 1.082751 2.148067 3.405817 3.869861 42 H 3.913619 3.407346 2.149251 1.084165 2.164579 43 H 3.413239 3.871103 3.380542 2.164468 1.084427 44 H 2.745713 3.997038 4.937802 4.995702 4.060023 45 H 3.463031 4.490908 5.717352 6.142544 5.438051 46 H 3.324206 3.653442 4.731955 5.436473 5.219799 47 H 4.007322 4.726413 5.637010 5.956940 5.402389 48 H 2.666379 3.192188 3.926320 4.232125 3.842890 31 32 33 34 35 31 C 0.000000 32 H 6.471259 0.000000 33 H 3.117169 4.163198 0.000000 34 H 4.434949 5.041009 4.991318 0.000000 35 H 2.835437 7.123694 4.775364 3.474589 0.000000 36 H 7.860978 8.761392 8.544311 5.215860 5.207855 37 H 9.149977 8.403902 9.277433 5.631101 6.817950 38 H 11.044340 9.155631 10.910149 7.021956 8.942517 39 H 9.441344 7.425208 9.518988 5.019376 8.084181 40 H 7.127117 6.496515 7.598676 2.752564 5.630636 41 H 3.369664 5.280194 4.271108 3.172669 4.523874 42 H 3.390753 7.978403 4.877285 6.933520 6.066701 43 H 2.136511 7.995054 4.120181 6.556894 4.579180 44 H 2.813110 5.156321 2.673593 3.644890 2.556430 45 H 4.109421 4.603194 3.785124 2.558522 3.023017 46 H 4.246916 7.426798 6.270857 2.645853 3.063033 47 H 4.426078 8.601658 6.839965 3.874038 2.512126 48 H 3.062216 7.887197 5.749657 3.741665 2.475617 36 37 38 39 40 36 H 0.000000 37 H 2.312530 0.000000 38 H 4.712322 2.456523 0.000000 39 H 6.302736 4.960198 4.306945 0.000000 40 H 4.763934 4.301293 4.959138 2.472280 0.000000 41 H 8.207834 8.803716 10.085607 7.324606 5.426219 42 H 11.096139 12.249074 13.921686 11.567845 9.485920 43 H 9.734744 11.176912 13.143838 11.543846 9.236030 44 H 6.030539 7.106407 9.060605 8.306563 6.113958 45 H 4.832581 5.527883 7.344365 6.678846 4.607238 46 H 5.807095 6.876549 8.453467 6.377326 4.041398 47 H 5.372287 6.965431 8.865401 7.545734 5.158235 48 H 6.703025 8.112040 9.924172 8.087255 5.702634 41 42 43 44 45 41 H 0.000000 42 H 4.291455 0.000000 43 H 4.953842 2.522265 0.000000 44 H 4.482336 5.996125 4.538593 0.000000 45 H 4.566543 7.201909 6.089767 1.771804 0.000000 46 H 3.494533 6.390578 6.054339 4.766661 4.410568 47 H 4.896106 6.869968 5.981344 4.904901 4.824753 48 H 3.557316 5.128193 4.538710 4.413792 4.739013 46 47 48 46 H 0.000000 47 H 1.775226 0.000000 48 H 1.774979 1.770839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293410 0.0722079 0.0655514 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1745903715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000195 -0.000113 0.000174 Rot= 1.000000 0.000005 -0.000005 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3150 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2422 2242. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989308 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006954 0.000000630 -0.000000889 2 9 -0.000003575 0.000002674 0.000001388 3 9 -0.000005681 0.000001877 0.000003603 4 8 -0.000007570 0.000000741 0.000008817 5 7 0.000005013 -0.000010317 0.000007407 6 7 -0.000004416 -0.000005001 -0.000004363 7 7 -0.000002622 -0.000003080 0.000002216 8 7 0.000010331 -0.000004896 0.000005188 9 7 0.000001436 -0.000002825 -0.000000366 10 6 0.000000635 0.000006593 -0.000001851 11 6 0.000004781 0.000006937 -0.000004696 12 6 0.000000321 0.000013453 0.000005287 13 6 0.000001985 -0.000014446 0.000006277 14 6 0.000008127 0.000007664 0.000000659 15 6 -0.000006450 -0.000000853 -0.000001574 16 6 -0.000019668 0.000000907 0.000000320 17 6 0.000000598 -0.000002110 0.000005395 18 6 -0.000001465 0.000003099 -0.000007075 19 6 -0.000005356 0.000000254 -0.000002767 20 6 -0.000000388 0.000000301 -0.000003821 21 6 0.000001226 -0.000003432 0.000006021 22 6 -0.000007876 0.000003014 0.000000267 23 6 0.000007481 -0.000004424 -0.000002769 24 6 -0.000001205 -0.000000978 -0.000000472 25 6 0.000000901 0.000000169 -0.000001794 26 6 0.000002703 0.000002763 -0.000005285 27 6 -0.000002620 -0.000000810 0.000002172 28 6 0.000007039 -0.000000527 -0.000009818 29 6 -0.000000921 0.000000784 0.000002977 30 6 -0.000001754 0.000001223 0.000003774 31 6 0.000003652 -0.000001026 -0.000006635 32 1 0.000000180 -0.000002323 0.000000799 33 1 0.000002846 -0.000000764 0.000000025 34 1 0.000002666 0.000004722 -0.000010234 35 1 0.000001286 0.000001367 0.000000303 36 1 -0.000002595 0.000001568 -0.000000901 37 1 0.000000643 -0.000001050 0.000000171 38 1 -0.000000311 -0.000001166 -0.000000084 39 1 0.000000131 -0.000001349 -0.000002023 40 1 0.000000712 -0.000001358 0.000000279 41 1 -0.000000981 0.000000517 0.000001400 42 1 0.000000271 0.000001138 -0.000000056 43 1 0.000000242 0.000001494 0.000000583 44 1 0.000001337 -0.000001227 0.000003585 45 1 0.000000084 -0.000001515 -0.000000911 46 1 0.000001049 0.000000341 0.000000679 47 1 0.000001063 0.000001640 -0.000000014 48 1 -0.000000237 -0.000000395 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019668 RMS 0.000004336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011512 RMS 0.000002112 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.63D-09 DEPred=-7.87D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.46D-03 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00197 0.00263 0.00312 0.00382 0.00672 Eigenvalues --- 0.00833 0.00950 0.01310 0.01580 0.01623 Eigenvalues --- 0.01793 0.01872 0.02042 0.02067 0.02083 Eigenvalues --- 0.02128 0.02138 0.02169 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02271 0.02429 Eigenvalues --- 0.02463 0.02484 0.02844 0.03069 0.04489 Eigenvalues --- 0.04617 0.04906 0.05178 0.05450 0.05540 Eigenvalues --- 0.05619 0.05932 0.06229 0.06538 0.06955 Eigenvalues --- 0.07323 0.08410 0.08510 0.09648 0.12729 Eigenvalues --- 0.15294 0.15670 0.15734 0.15942 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16025 0.16062 0.16162 0.16830 0.18359 Eigenvalues --- 0.19123 0.19588 0.20572 0.22027 0.22333 Eigenvalues --- 0.22653 0.22890 0.23103 0.23482 0.23725 Eigenvalues --- 0.24002 0.24594 0.24858 0.24974 0.25000 Eigenvalues --- 0.25034 0.25100 0.25714 0.25813 0.27024 Eigenvalues --- 0.27784 0.28905 0.29265 0.29614 0.30779 Eigenvalues --- 0.31768 0.33222 0.34112 0.34468 0.34534 Eigenvalues --- 0.34577 0.34698 0.34801 0.35123 0.35325 Eigenvalues --- 0.35415 0.35447 0.35471 0.35486 0.35503 Eigenvalues --- 0.35672 0.35872 0.35936 0.36054 0.36424 Eigenvalues --- 0.39669 0.40061 0.41061 0.41635 0.42354 Eigenvalues --- 0.43023 0.43597 0.45374 0.46487 0.46567 Eigenvalues --- 0.46761 0.46900 0.47087 0.47548 0.47621 Eigenvalues --- 0.47772 0.48006 0.50166 0.51228 0.52155 Eigenvalues --- 0.53383 0.54088 0.56186 0.57008 0.59871 Eigenvalues --- 0.64385 0.67135 1.26157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.27048812D-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: 1.71576 -0.71576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033788 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 3.28293 -0.00001 -0.00001 -0.00001 -0.00003 3.28290 R2 3.24020 -0.00000 -0.00001 -0.00000 -0.00001 3.24019 R3 2.55949 0.00000 -0.00000 0.00001 0.00000 2.55950 R4 2.54140 -0.00001 -0.00000 -0.00001 -0.00001 2.54139 R5 2.65335 -0.00001 0.00000 -0.00001 -0.00001 2.65334 R6 1.84813 -0.00001 0.00002 -0.00002 -0.00000 1.84813 R7 2.55210 -0.00001 0.00000 -0.00001 -0.00001 2.55209 R8 2.54296 0.00001 0.00000 0.00001 0.00001 2.54297 R9 2.73314 -0.00000 -0.00000 -0.00001 -0.00001 2.73313 R10 2.49783 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49896 -0.00000 0.00000 -0.00001 -0.00001 2.49895 R13 2.46619 0.00001 0.00001 0.00001 0.00001 2.46620 R14 2.60532 -0.00000 0.00001 -0.00001 0.00000 2.60532 R15 2.19815 0.00000 -0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93691 0.00001 -0.00000 0.00002 0.00002 2.93692 R19 2.06188 -0.00000 0.00000 -0.00001 -0.00000 2.06187 R20 2.06222 -0.00000 -0.00000 0.00000 0.00000 2.06222 R21 2.95955 -0.00000 0.00001 -0.00001 -0.00001 2.95954 R22 2.88180 0.00001 0.00000 0.00003 0.00003 2.88183 R23 2.89968 0.00000 -0.00000 0.00001 0.00001 2.89969 R24 2.84278 0.00000 0.00000 0.00000 0.00001 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R29 2.59252 0.00000 0.00000 0.00000 0.00001 2.59253 R30 2.04205 0.00000 -0.00000 0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70043 -0.00000 -0.00000 -0.00000 -0.00001 2.70043 R33 2.65171 0.00000 0.00001 0.00000 0.00001 2.65172 R34 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R35 2.61765 -0.00000 -0.00001 -0.00001 -0.00001 2.61764 R36 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65107 0.00001 0.00000 0.00001 0.00001 2.65108 R38 2.04967 0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64924 0.00000 -0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 -0.00000 0.00000 0.00000 2.61950 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R44 2.63954 0.00000 0.00000 0.00000 0.00001 2.63955 R45 2.62035 0.00000 0.00000 0.00001 0.00001 2.62035 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 R48 2.62935 0.00000 0.00000 -0.00000 0.00000 2.62936 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 -0.00000 -0.00001 2.61858 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56433 0.00000 0.00000 0.00001 0.00001 1.56434 A2 1.85596 0.00000 -0.00002 0.00002 -0.00000 1.85596 A3 1.91335 0.00000 -0.00001 0.00001 0.00000 1.91335 A4 2.11221 -0.00000 0.00000 -0.00000 -0.00000 2.11221 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25725 A6 1.78781 -0.00000 0.00001 -0.00001 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 -0.00000 0.00000 1.78490 A8 1.96065 -0.00000 0.00001 -0.00001 -0.00000 1.96065 A9 2.01020 0.00000 -0.00000 0.00001 0.00000 2.01020 A10 2.12150 -0.00000 0.00000 -0.00001 -0.00001 2.12150 A11 2.15145 0.00000 0.00000 0.00000 0.00001 2.15146 A12 1.92852 -0.00000 0.00000 -0.00001 -0.00000 1.92851 A13 2.14611 0.00000 0.00000 0.00000 0.00001 2.14612 A14 2.20849 -0.00000 -0.00001 0.00000 -0.00000 2.20849 A15 1.96965 -0.00000 -0.00000 -0.00001 -0.00001 1.96963 A16 1.89708 0.00000 0.00003 -0.00000 0.00003 1.89711 A17 1.85909 0.00000 -0.00001 0.00001 -0.00000 1.85909 A18 1.92887 0.00000 0.00001 0.00001 0.00001 1.92888 A19 1.91191 -0.00000 -0.00001 -0.00000 -0.00001 1.91190 A20 1.89469 -0.00000 -0.00001 -0.00000 -0.00001 1.89468 A21 1.91735 -0.00000 -0.00000 -0.00001 -0.00001 1.91734 A22 1.92576 0.00000 0.00001 -0.00000 0.00001 1.92578 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 -0.00000 0.00000 0.00000 1.90636 A25 1.91546 0.00000 -0.00001 0.00001 0.00000 1.91546 A26 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A27 1.94742 0.00000 -0.00000 0.00001 0.00000 1.94743 A28 1.92800 0.00000 -0.00000 0.00002 0.00002 1.92801 A29 1.88427 -0.00000 -0.00001 -0.00001 -0.00002 1.88425 A30 1.91069 -0.00000 0.00000 -0.00002 -0.00001 1.91068 A31 1.90187 0.00000 0.00001 -0.00000 0.00001 1.90188 A32 1.89038 0.00000 -0.00000 -0.00000 -0.00000 1.89038 A33 1.92500 -0.00000 -0.00002 -0.00001 -0.00002 1.92497 A34 1.92558 0.00000 0.00001 -0.00000 0.00001 1.92559 A35 1.93110 0.00000 0.00001 0.00001 0.00002 1.93111 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 -0.00000 -0.00000 -0.00001 1.89612 A38 1.88898 -0.00000 -0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 -0.00000 0.00000 -0.00000 1.98195 A40 2.14389 0.00000 0.00001 0.00001 0.00002 2.14392 A41 2.15703 -0.00000 -0.00001 -0.00001 -0.00002 2.15701 A42 1.92821 -0.00000 0.00001 -0.00001 0.00000 1.92821 A43 2.10544 -0.00000 -0.00002 -0.00001 -0.00003 2.10541 A44 2.24927 0.00000 0.00001 0.00002 0.00003 2.24930 A45 1.98954 0.00000 -0.00002 0.00001 -0.00001 1.98954 A46 2.08872 -0.00000 0.00000 -0.00001 -0.00000 2.08872 A47 2.20482 -0.00000 0.00002 -0.00001 0.00001 2.20483 A48 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11522 A49 2.09353 0.00000 0.00002 -0.00000 0.00002 2.09355 A50 2.07443 -0.00000 -0.00001 -0.00000 -0.00001 2.07441 A51 2.10887 0.00000 0.00001 0.00000 0.00001 2.10888 A52 2.09874 0.00000 0.00001 0.00000 0.00001 2.09875 A53 2.07543 -0.00000 -0.00002 -0.00000 -0.00002 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 0.00000 2.09035 A55 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A56 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09542 0.00000 0.00001 0.00000 0.00001 2.09543 A59 2.09362 0.00000 -0.00001 -0.00000 -0.00001 2.09361 A60 2.09008 -0.00000 0.00000 0.00000 0.00001 2.09008 A61 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00001 2.09941 A63 2.10899 -0.00000 0.00001 0.00000 0.00001 2.10899 A64 2.08307 0.00000 0.00001 0.00000 0.00002 2.08309 A65 2.09109 -0.00000 -0.00002 -0.00000 -0.00002 2.09107 A66 2.10011 -0.00000 -0.00000 -0.00001 -0.00001 2.10010 A67 2.14140 0.00000 -0.00000 0.00001 0.00001 2.14141 A68 2.04161 -0.00000 0.00001 -0.00001 -0.00000 2.04161 A69 2.09504 0.00000 -0.00000 0.00001 0.00000 2.09504 A70 2.08691 -0.00000 -0.00001 -0.00001 -0.00002 2.08690 A71 2.10123 0.00000 0.00001 0.00000 0.00001 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A74 2.13725 -0.00000 -0.00000 -0.00001 -0.00001 2.13724 A75 2.06187 0.00000 0.00000 0.00000 0.00001 2.06188 A76 2.10166 -0.00000 -0.00000 -0.00000 -0.00001 2.10165 A77 2.11965 -0.00000 -0.00000 0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 -0.00000 -0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 -0.00000 0.00001 0.00000 2.08306 A82 2.05230 -0.00000 0.00001 -0.00001 -0.00000 2.05229 A83 2.14783 0.00000 -0.00000 0.00000 0.00000 2.14783 A84 3.14142 0.00000 0.00001 0.00001 0.00002 3.14144 A85 3.14197 -0.00000 -0.00001 -0.00000 -0.00001 3.14196 D1 0.00106 -0.00000 0.00001 -0.00001 -0.00000 0.00106 D2 3.11677 -0.00000 -0.00001 -0.00001 -0.00002 3.11675 D3 0.00664 0.00000 -0.00002 0.00000 -0.00002 0.00662 D4 -3.11243 0.00000 -0.00002 -0.00001 -0.00003 -3.11246 D5 1.28184 -0.00000 -0.00008 0.00005 -0.00003 1.28181 D6 -0.82094 -0.00000 -0.00009 0.00005 -0.00004 -0.82098 D7 -2.92017 0.00000 -0.00009 0.00006 -0.00004 -2.92020 D8 0.00145 0.00000 -0.00004 0.00014 0.00010 0.00155 D9 3.11634 0.00000 -0.00006 0.00015 0.00009 3.11642 D10 -0.00224 -0.00000 0.00005 -0.00014 -0.00010 -0.00234 D11 -3.13224 -0.00000 0.00001 -0.00006 -0.00006 -3.13230 D12 -3.11424 -0.00000 0.00006 -0.00015 -0.00009 -3.11433 D13 0.03894 -0.00000 0.00002 -0.00007 -0.00005 0.03890 D14 -1.55446 0.00000 -0.00011 0.00001 -0.00011 -1.55457 D15 2.58260 -0.00000 -0.00014 0.00001 -0.00013 2.58247 D16 0.54414 -0.00000 -0.00013 0.00000 -0.00013 0.54401 D17 1.55461 0.00000 -0.00013 0.00001 -0.00012 1.55449 D18 -0.59152 -0.00000 -0.00015 0.00001 -0.00014 -0.59166 D19 -2.62998 -0.00000 -0.00015 0.00001 -0.00014 -2.63012 D20 -0.00024 -0.00000 0.00003 -0.00010 -0.00007 -0.00031 D21 3.13369 -0.00000 0.00002 -0.00004 -0.00003 3.13366 D22 -0.00104 0.00000 -0.00000 0.00002 0.00002 -0.00103 D23 -3.13482 -0.00000 0.00001 -0.00004 -0.00003 -3.13485 D24 0.00192 0.00000 -0.00003 0.00007 0.00005 0.00197 D25 3.13141 0.00000 0.00002 -0.00001 0.00001 3.13142 D26 -0.00850 0.00000 0.00001 0.00001 0.00002 -0.00849 D27 -3.12399 0.00000 0.00003 0.00001 0.00004 -3.12395 D28 0.01394 -0.00000 -0.00003 -0.00000 -0.00003 0.01391 D29 -3.14155 -0.00000 0.00002 -0.00002 0.00001 -3.14155 D30 0.92954 -0.00000 -0.00018 0.00011 -0.00007 0.92947 D31 3.04403 0.00000 -0.00017 0.00010 -0.00006 3.04397 D32 -1.12499 -0.00000 -0.00018 0.00011 -0.00006 -1.12505 D33 3.05786 -0.00000 -0.00014 0.00010 -0.00004 3.05783 D34 -1.11083 0.00000 -0.00013 0.00010 -0.00003 -1.11086 D35 1.00333 0.00000 -0.00014 0.00011 -0.00003 1.00330 D36 -1.13850 -0.00000 -0.00016 0.00010 -0.00005 -1.13855 D37 0.97599 0.00000 -0.00014 0.00010 -0.00005 0.97594 D38 3.09015 -0.00000 -0.00015 0.00011 -0.00005 3.09010 D39 -1.05803 0.00000 -0.00002 0.00000 -0.00002 -1.05804 D40 1.07169 -0.00000 -0.00002 -0.00000 -0.00002 1.07168 D41 3.13575 0.00000 -0.00003 0.00001 -0.00002 3.13573 D42 3.11579 0.00000 -0.00002 0.00001 -0.00001 3.11578 D43 -1.03767 -0.00000 -0.00002 0.00001 -0.00001 -1.03768 D44 1.02639 0.00000 -0.00003 0.00001 -0.00001 1.02637 D45 1.00833 -0.00000 -0.00001 -0.00000 -0.00001 1.00832 D46 3.13806 -0.00000 -0.00001 -0.00001 -0.00001 3.13804 D47 -1.08107 -0.00000 -0.00002 -0.00000 -0.00002 -1.08109 D48 -0.01086 0.00000 -0.00003 0.00000 -0.00003 -0.01089 D49 -3.13944 -0.00000 -0.00002 -0.00002 -0.00004 -3.13948 D50 2.07152 -0.00000 -0.00004 -0.00000 -0.00004 2.07148 D51 -1.05705 -0.00000 -0.00002 -0.00003 -0.00005 -1.05711 D52 -2.10965 -0.00000 -0.00005 0.00001 -0.00004 -2.10969 D53 1.04496 -0.00000 -0.00003 -0.00002 -0.00005 1.04491 D54 1.00839 0.00000 -0.00005 0.00000 -0.00005 1.00834 D55 3.10328 0.00000 -0.00005 -0.00001 -0.00006 3.10322 D56 -1.09002 0.00000 -0.00004 0.00000 -0.00004 -1.09006 D57 -1.13128 -0.00000 -0.00005 -0.00001 -0.00007 -1.13135 D58 0.96361 -0.00000 -0.00005 -0.00002 -0.00007 0.96354 D59 3.05350 -0.00000 -0.00004 -0.00001 -0.00005 3.05344 D60 3.08737 0.00000 -0.00006 -0.00000 -0.00006 3.08730 D61 -1.10093 -0.00000 -0.00006 -0.00001 -0.00007 -1.10100 D62 0.98896 0.00000 -0.00005 -0.00000 -0.00005 0.98891 D63 2.36277 0.00000 0.00010 -0.00005 0.00006 2.36283 D64 -0.80730 0.00000 0.00008 -0.00005 0.00003 -0.80727 D65 -1.76922 0.00000 0.00010 -0.00004 0.00006 -1.76915 D66 1.34390 0.00000 0.00008 -0.00004 0.00004 1.34394 D67 0.30246 -0.00000 0.00012 -0.00005 0.00007 0.30253 D68 -2.86761 -0.00000 0.00010 -0.00005 0.00004 -2.86757 D69 -0.01287 -0.00000 0.00003 -0.00000 0.00003 -0.01284 D70 -3.13947 -0.00000 -0.00002 0.00001 -0.00001 -3.13948 D71 3.10383 0.00000 0.00003 0.00001 0.00004 3.10388 D72 -0.02277 0.00000 -0.00002 0.00002 0.00000 -0.02277 D73 2.86867 0.00000 0.00036 0.00016 0.00052 2.86919 D74 -0.27400 0.00000 0.00037 0.00015 0.00052 -0.27348 D75 -0.28868 0.00000 0.00041 0.00015 0.00056 -0.28812 D76 2.85183 0.00000 0.00042 0.00014 0.00056 2.85239 D77 3.13055 -0.00000 0.00003 -0.00000 0.00003 3.13058 D78 -0.02964 0.00000 0.00005 0.00000 0.00005 -0.02959 D79 -0.00998 -0.00000 0.00002 0.00000 0.00003 -0.00995 D80 3.11302 0.00000 0.00004 0.00001 0.00005 3.11307 D81 -3.13370 0.00000 -0.00003 0.00000 -0.00002 -3.13372 D82 -0.00086 0.00000 -0.00004 0.00001 -0.00003 -0.00090 D83 0.00684 -0.00000 -0.00002 -0.00000 -0.00002 0.00682 D84 3.13968 -0.00000 -0.00003 -0.00000 -0.00003 3.13964 D85 0.00632 -0.00000 -0.00001 -0.00000 -0.00001 0.00630 D86 3.13849 0.00000 0.00000 0.00000 0.00001 3.13850 D87 -3.11693 -0.00000 -0.00003 -0.00001 -0.00003 -3.11696 D88 0.01525 -0.00000 -0.00001 -0.00000 -0.00002 0.01524 D89 3.13868 0.00000 -0.00001 0.00001 0.00000 3.13869 D90 0.00059 0.00000 -0.00001 0.00000 -0.00001 0.00058 D91 0.00647 0.00000 -0.00002 0.00000 -0.00001 0.00646 D92 -3.13162 -0.00000 -0.00002 -0.00000 -0.00002 -3.13164 D93 3.14142 -0.00000 0.00001 -0.00001 0.00000 3.14142 D94 0.00362 -0.00000 0.00000 -0.00001 -0.00000 0.00362 D95 -0.00367 -0.00000 0.00001 -0.00000 0.00001 -0.00366 D96 -3.14147 -0.00000 0.00001 -0.00000 0.00001 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-0.00000 0.00058 D115 0.00069 -0.00000 0.00000 -0.00001 -0.00001 0.00068 D116 -3.14093 -0.00000 0.00000 -0.00001 -0.00001 -3.14094 D117 0.00013 0.00000 -0.00000 0.00001 0.00001 0.00014 D118 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14081 D119 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00001 -0.00000 0.00001 3.13861 D122 -0.00074 0.00000 0.00000 0.00001 0.00001 -0.00073 D123 -0.00362 0.00000 0.00001 -0.00000 0.00001 -0.00361 D124 3.14023 0.00000 -0.00001 0.00001 0.00001 3.14024 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002071 0.000006 NO RMS Displacement 0.000338 0.000004 NO Predicted change in Energy=-4.098216D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965584 7.979257 6.699157 2 9 0 -1.993343 10.817163 2.790064 3 9 0 2.391360 9.345388 -0.041446 4 8 0 1.083722 8.428124 4.480503 5 7 0 1.110936 11.214405 5.090790 6 7 0 2.125601 10.940940 5.939052 7 7 0 2.681381 12.650943 4.565651 8 7 0 -0.489376 7.380095 6.492274 9 7 0 3.766423 4.200181 11.972371 10 6 0 3.039837 11.827209 5.584297 11 6 0 1.459840 12.231513 4.281705 12 6 0 -0.109688 10.438940 5.114200 13 6 0 -0.053224 9.196266 4.182556 14 6 0 -1.352594 8.344480 4.379640 15 6 0 -1.369844 7.119403 3.455831 16 6 0 -1.475371 7.895609 5.810193 17 6 0 -2.183720 7.277506 8.054221 18 6 0 -0.864078 7.030341 7.772123 19 6 0 2.981265 4.682142 11.262229 20 6 0 0.123624 6.433692 8.681897 21 6 0 -0.110568 6.362994 10.063639 22 6 0 0.820075 5.787230 10.912854 23 6 0 2.016386 5.273899 10.389941 24 6 0 2.265945 5.345804 9.012290 25 6 0 1.325487 5.920972 8.171926 26 6 0 0.071807 9.645963 2.730743 27 6 0 1.188351 9.284844 1.974641 28 6 0 1.303036 9.709565 0.659648 29 6 0 0.339198 10.493292 0.044220 30 6 0 -0.779355 10.860657 0.785749 31 6 0 -0.891925 10.436155 2.100003 32 1 0 3.997407 11.884118 6.084723 33 1 0 0.801859 12.632115 3.523247 34 1 0 0.898435 7.980513 5.330076 35 1 0 -2.210925 8.979447 4.143986 36 1 0 -2.733911 7.069788 8.960780 37 1 0 -1.020668 6.776378 10.485632 38 1 0 0.630910 5.740019 11.979828 39 1 0 3.190912 4.948791 8.607862 40 1 0 1.513968 5.969760 7.105359 41 1 0 1.960976 8.672054 2.421729 42 1 0 0.462337 10.806322 -0.986441 43 1 0 -1.565875 11.471922 0.357118 44 1 0 -0.941664 11.087807 4.836210 45 1 0 -0.251769 10.115062 6.146578 46 1 0 -0.490139 6.497027 3.635414 47 1 0 -2.265221 6.519470 3.637443 48 1 0 -1.371597 7.427447 2.407450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927471 0.000000 3 F 8.717734 5.423024 0.000000 4 O 4.639050 4.246578 4.795760 0.000000 5 N 5.447113 3.884288 5.610040 2.852464 0.000000 6 N 5.938812 5.186246 6.195382 3.086603 1.350510 7 N 7.633132 5.326209 5.677689 4.515746 2.192193 8 N 2.556052 5.270836 7.406113 2.760475 4.384870 9 N 9.349231 12.699375 13.141376 9.011130 10.178757 10 C 7.219053 5.844728 6.182955 4.074128 2.083204 11 C 6.596221 4.018688 5.280822 3.827107 1.345682 12 C 4.088799 3.015430 5.833676 2.422639 1.446311 13 C 4.036859 2.886243 4.882665 1.404087 2.500609 14 C 2.848734 3.008567 5.879201 2.439837 3.848529 15 C 3.715495 3.808599 5.597554 2.963561 5.059289 16 C 1.737236 4.233787 7.162063 2.932679 4.268598 17 C 1.714633 6.346398 9.526138 4.977103 5.927550 18 C 2.543231 6.358944 8.775487 4.072159 5.347580 19 C 8.188871 11.582866 12.242014 7.976519 9.179065 20 C 3.982868 7.642648 9.471922 4.748816 6.060202 21 C 4.699273 8.734378 10.828991 6.071449 7.053899 22 C 6.073832 9.959682 11.624375 6.958373 7.964624 23 C 6.764679 10.225646 11.204082 6.763169 8.011894 24 C 6.297187 9.316298 9.898613 5.606732 7.152111 25 C 4.981855 7.996985 8.962265 4.468878 6.128610 26 C 5.268013 2.374883 3.627079 2.359823 3.018215 27 C 6.425013 3.624375 2.348510 2.650333 3.666004 28 C 7.595443 4.078181 1.344844 4.035979 4.683639 29 C 7.844115 3.617360 2.352953 4.949731 5.155914 30 C 6.931843 2.343701 3.610225 4.799946 4.715052 31 C 5.611472 1.354427 4.068849 3.688109 3.682653 32 H 8.006791 6.919701 6.823084 4.796558 3.125401 33 H 6.777103 3.412443 5.102560 4.320801 2.136030 34 H 4.099393 4.781279 5.739770 0.977988 3.249688 35 H 2.845837 2.292956 6.231595 3.357365 4.114151 36 H 2.448621 7.257341 10.605980 6.040884 6.851096 37 H 4.423461 8.746188 11.360506 6.574062 7.303706 38 H 6.770114 10.822008 12.673156 7.979399 8.812387 39 H 7.122452 9.755053 9.735495 5.794920 7.480241 40 H 4.926405 7.377013 7.952452 3.621952 5.632692 41 H 6.561048 4.513735 2.589564 2.251139 3.782856 42 H 8.877576 4.504716 2.597783 5.994116 6.125354 43 H 7.374235 2.555516 4.510067 5.769521 5.444197 44 H 4.150892 2.316461 6.159269 3.361938 2.072198 45 H 3.497399 3.846065 6.772752 2.721231 2.044555 46 H 4.208486 4.651646 5.471334 2.630656 5.189915 47 H 3.463464 4.388865 6.572959 3.945774 5.962640 48 H 4.611295 3.467440 4.882154 3.365635 5.263491 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452390 6.445728 0.000000 9 N 9.194078 11.289473 7.632506 0.000000 10 C 1.321798 1.358186 5.749486 9.975318 0.000000 11 C 2.203545 1.322387 5.676470 11.356450 2.087247 12 C 2.434934 3.603321 3.376357 10.048924 3.473872 13 C 3.297946 4.422626 2.970438 10.011583 4.295785 14 C 4.612072 5.903658 2.477580 10.051324 5.733589 15 C 5.743577 6.945651 3.172250 10.365064 6.792576 16 C 4.717801 6.437443 1.305057 8.894101 5.991295 17 C 6.038621 8.044448 2.306730 7.760543 7.354309 18 C 5.252725 7.378543 1.378674 6.862465 6.560265 19 C 8.260807 10.413255 6.486661 1.163212 9.126572 20 C 5.643262 7.882881 2.462904 5.393123 6.869458 21 C 6.555171 8.806881 3.732645 4.832398 7.736097 22 C 7.280373 9.532156 4.877848 3.510309 8.354771 23 C 7.206781 9.422598 5.089864 2.592216 8.190697 24 C 6.385143 8.562141 4.252131 3.510835 7.372832 25 C 5.552116 7.754752 2.871237 4.833494 6.672215 26 C 4.023467 4.382542 4.426985 11.345238 4.659379 27 C 4.397459 4.502566 5.181877 11.508904 4.787613 28 C 5.483157 5.080197 6.531363 12.821829 5.634986 29 C 6.175813 5.530336 7.208046 13.915096 6.305969 30 C 5.916227 5.428580 6.690503 13.790089 6.208584 31 C 4.909029 4.873728 5.365966 12.571843 5.434528 32 H 2.101062 2.151168 6.370521 9.683008 1.081944 33 H 3.232411 2.149317 6.169775 12.299344 3.147118 34 H 3.262042 5.057288 1.907151 8.163109 4.409910 35 H 5.086765 6.131260 3.322065 10.947771 6.144490 36 H 6.908800 8.932627 3.350783 7.717426 8.207914 37 H 6.921992 9.124793 4.073530 5.635905 8.125372 38 H 8.110158 10.340953 5.835935 3.493222 9.152028 39 H 6.645546 8.713337 4.891980 3.494503 7.515144 40 H 5.142664 7.242318 2.525531 5.647368 6.241122 41 H 4.188855 4.576783 4.923689 10.699161 4.595735 42 H 7.123695 6.257198 8.281061 14.916062 7.131643 43 H 6.713190 6.094343 7.452653 14.704615 6.975831 44 H 3.262813 3.955130 4.085859 10.978628 4.118095 45 H 2.525278 4.187289 2.766949 9.223424 3.752636 46 H 5.647762 6.985311 2.990227 9.638396 6.683541 47 H 6.642750 7.932554 3.470499 10.546604 7.752805 48 H 6.086645 6.954810 4.179276 11.327057 6.993641 11 12 13 14 15 11 C 0.000000 12 C 2.523842 0.000000 13 C 3.392922 1.554152 0.000000 14 C 4.798791 2.543847 1.566123 0.000000 15 C 5.901089 3.918866 2.564172 1.534450 0.000000 16 C 5.454521 2.969517 2.522581 1.504341 2.481261 17 C 7.214540 4.789572 4.817722 3.915577 4.672535 18 C 6.681003 4.387734 4.270094 3.670769 4.346735 19 C 10.394010 8.971788 8.927890 8.919926 9.263489 20 C 7.400128 5.368884 5.282723 4.933532 5.478358 21 C 8.386683 6.411731 6.528236 6.146280 6.769125 22 C 9.268776 7.491812 7.594806 7.344582 7.885278 23 C 9.275164 7.683182 7.628885 7.543355 7.934376 24 C 8.392927 6.839502 6.597799 6.599040 6.873053 25 C 7.414499 5.641051 5.342609 5.237074 5.562607 26 C 3.319215 2.518456 1.524999 2.538038 2.997935 27 C 3.752214 3.587990 2.534609 3.622804 3.664344 28 C 4.416346 4.729779 3.809698 4.770134 4.655306 29 C 4.715245 5.090103 4.354548 5.125955 5.093431 30 C 4.372065 4.400203 3.851722 4.424455 4.634113 31 C 3.676131 3.114046 2.564716 3.127949 3.614903 32 H 3.132220 4.460794 5.220192 6.637684 7.643361 33 H 1.081055 2.858682 3.601516 4.874309 5.925440 34 H 4.414211 2.665854 1.923672 2.470411 3.065843 35 H 4.906060 2.736172 2.168910 1.093366 2.154238 36 H 8.131709 5.747513 5.877024 4.951739 5.671649 37 H 8.625550 6.564795 6.820599 6.312864 7.046821 38 H 10.103846 8.352556 8.556350 8.275285 8.863647 39 H 8.645824 7.296669 6.938934 7.074744 7.214948 40 H 6.869170 5.155050 4.627009 4.613677 4.791357 41 H 4.047270 3.828698 2.726226 3.862701 3.817650 42 H 5.547932 6.138404 5.438439 6.176526 6.056735 43 H 5.013413 5.081078 4.701137 5.099712 5.346482 44 H 2.717124 1.091096 2.189639 2.811256 4.223389 45 H 3.299503 1.091279 2.177382 2.732919 4.179018 46 H 6.091342 4.227320 2.788575 2.170434 1.092466 47 H 6.849715 4.710561 3.515013 2.171269 1.092979 48 H 5.882935 4.241227 2.831577 2.175051 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432996 0.000000 18 C 2.229694 1.371905 0.000000 19 C 7.740327 6.610922 5.699258 0.000000 20 C 3.597314 2.535712 1.469433 4.229912 0.000000 21 C 4.722647 3.028540 2.502834 3.717702 1.403230 22 C 5.979254 4.406301 3.774372 2.452350 2.424897 23 C 6.327703 5.206815 4.270262 1.429004 2.800908 24 C 5.545483 4.944582 3.764668 2.452418 2.425325 25 C 4.161944 3.764117 2.486914 3.718369 1.402650 26 C 3.865296 6.247912 5.756116 10.290322 6.762958 27 C 4.872048 7.236129 6.550271 10.519444 7.365460 28 C 6.126835 8.529484 7.903286 11.853530 8.745219 29 C 6.579290 8.992580 8.553384 12.907118 9.546533 30 C 5.875456 8.224469 7.967930 12.730787 9.097392 31 C 4.534346 6.862835 6.616138 11.491590 7.769966 32 H 6.777527 7.956514 7.073931 8.927909 7.173469 33 H 5.731526 7.623336 7.225522 11.306800 8.092721 34 H 2.423360 4.173112 3.157985 7.099850 3.771961 35 H 2.119432 4.264655 4.333173 9.802808 5.702949 36 H 3.491719 1.080604 2.216018 6.607628 2.940731 37 H 4.828991 2.741456 2.729862 4.583054 2.163399 38 H 6.866395 5.069161 4.648086 2.675485 3.408059 39 H 6.187478 5.883545 4.634033 2.675952 3.408617 40 H 3.784507 4.035274 2.687845 4.592438 2.152617 41 H 4.888050 7.130794 6.269199 9.752683 6.897523 42 H 7.643376 10.059211 9.629634 13.924098 10.616562 43 H 6.521827 8.787505 8.671935 13.627143 9.876240 44 H 3.379884 5.139717 5.008855 9.885122 6.130656 45 H 2.556625 3.927246 3.540173 8.132589 4.485672 46 H 2.767016 4.796167 4.187674 8.573958 5.084064 47 H 2.690440 4.482097 4.395426 9.436035 5.582155 48 H 3.436366 5.706843 5.403238 10.241641 6.526248 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411749 1.402892 0.000000 24 C 2.790667 2.428485 1.401917 0.000000 25 C 2.415826 2.790342 2.411563 1.386179 0.000000 26 C 8.036325 9.077260 9.031038 7.922339 6.712209 27 C 8.698063 9.605237 9.358985 8.136693 7.052715 28 C 10.081313 10.988457 10.717398 9.472922 8.413577 29 C 10.846677 11.853499 11.708499 10.518330 9.377552 30 C 10.332255 11.439234 11.457248 10.361633 9.131619 31 C 8.978901 10.109885 10.189712 9.146777 7.884925 32 H 7.949216 8.401090 8.133531 7.370086 6.859642 33 H 9.105555 10.072689 10.137549 9.239236 8.180700 34 H 5.103045 5.998669 5.846179 4.729744 3.535562 35 H 6.804382 8.074328 8.403166 7.546265 6.171287 36 H 2.932198 4.252806 5.275703 5.288983 4.291944 37 H 1.085010 2.132901 3.389734 3.875449 3.404320 38 H 2.147013 1.084641 2.159757 3.411015 3.874957 39 H 3.875439 3.411281 2.158938 1.084779 2.148252 40 H 3.397818 3.874509 3.394868 2.142704 1.084191 41 H 8.247535 9.040080 8.662732 7.388670 6.406018 42 H 11.923744 12.919461 12.745385 11.534509 10.415727 43 H 11.065063 12.224239 12.324999 11.274936 10.012205 44 H 7.095111 8.253814 8.567118 7.790957 6.554630 45 H 5.425986 6.526589 6.825505 6.107128 4.917333 46 H 6.440816 7.428432 7.307691 6.150782 4.920191 47 H 6.779603 7.936424 8.091962 7.127268 5.814888 48 H 7.832017 8.935079 8.935120 7.822331 6.540101 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410271 1.386632 0.000000 29 C 2.829641 2.430623 1.386348 0.000000 30 C 2.446009 2.787206 2.382702 1.391396 0.000000 31 C 1.396787 2.380920 2.724043 2.396909 1.385690 32 H 5.627509 5.616030 6.435818 7.197539 7.207222 33 H 3.174609 3.708339 4.122217 4.110018 3.623837 34 H 3.195868 3.611686 4.996622 5.879377 5.635700 35 H 2.766291 4.044058 5.002161 5.059934 4.106836 36 H 7.302197 8.312446 9.600738 10.033415 9.220743 37 H 8.340643 9.143803 10.514426 11.166367 10.527454 38 H 10.055574 10.629219 12.014805 12.850581 12.390205 39 H 8.144493 8.173814 9.455324 10.592909 10.578215 40 H 5.893349 6.117195 7.455054 8.467709 8.313704 41 H 2.147778 1.082751 2.148080 3.405821 3.869861 42 H 3.913618 3.407345 2.149246 1.084165 2.164581 43 H 3.413242 3.871104 3.380544 2.164469 1.084427 44 H 2.745729 3.997026 4.937804 4.995720 4.060071 45 H 3.463046 4.490910 5.717364 6.142562 5.438083 46 H 3.324156 3.653413 4.731920 5.436415 5.219723 47 H 4.007339 4.726454 5.637059 5.956972 5.402394 48 H 2.666411 3.192269 3.926390 4.232148 3.842863 31 32 33 34 35 31 C 0.000000 32 H 6.471488 0.000000 33 H 3.117173 4.163194 0.000000 34 H 4.434968 5.040958 4.991129 0.000000 35 H 2.835423 7.123690 4.775372 3.474593 0.000000 36 H 7.861017 8.761285 8.544467 5.215876 5.207861 37 H 9.150372 8.404646 9.278258 5.631398 6.818115 38 H 11.044621 9.156173 10.910727 7.022149 8.942613 39 H 9.441025 7.423976 9.518107 5.019031 8.084072 40 H 7.126752 6.495290 7.597736 2.752024 5.630522 41 H 3.369659 5.280334 4.270711 3.172649 4.523872 42 H 3.390750 7.978705 4.877098 6.933525 6.066719 43 H 2.136509 7.995340 4.120265 6.556910 4.579180 44 H 2.813175 5.156289 2.673693 3.644879 2.556439 45 H 4.109461 4.603138 3.785176 2.558505 3.022961 46 H 4.246840 7.426839 6.270658 2.645892 3.063031 47 H 4.426069 8.601694 6.839916 3.874064 2.512174 48 H 3.062178 7.887360 5.749564 3.741747 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.312243 0.000000 38 H 4.712213 2.456495 0.000000 39 H 6.302913 4.960192 4.306949 0.000000 40 H 4.764150 4.301308 4.959135 2.472253 0.000000 41 H 8.207825 8.803994 10.085789 7.324184 5.425734 42 H 11.096166 12.249417 13.921924 11.567474 9.485541 43 H 9.734787 11.177306 13.144122 11.543528 9.235690 44 H 6.030647 7.107083 9.061076 8.306086 6.113393 45 H 4.832645 5.528599 7.344857 6.678348 4.606584 46 H 5.807072 6.876407 8.453345 6.377493 4.041655 47 H 5.372191 6.965099 8.865128 7.545959 5.158575 48 H 6.702981 8.111971 9.924105 8.087356 5.702779 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953843 2.522265 0.000000 44 H 4.482287 5.996142 4.538661 0.000000 45 H 4.566510 7.201927 6.089810 1.771794 0.000000 46 H 3.494530 6.390523 6.054256 4.766660 4.410550 47 H 4.896154 6.870006 5.981337 4.904952 4.824732 48 H 3.557427 5.128216 4.538654 4.413837 4.739027 46 47 48 46 H 0.000000 47 H 1.775225 0.000000 48 H 1.774977 1.770839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293382 0.0722091 0.0655510 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1740534432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000369 -0.000071 0.000128 Rot= 1.000000 0.000004 -0.000006 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2960 930. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 5 cycles NFock= 5 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 0.000002306 0.000002789 -0.000001625 2 9 -0.000001145 0.000002413 0.000002263 3 9 -0.000002551 0.000000699 0.000001797 4 8 -0.000004993 -0.000000506 0.000008725 5 7 0.000007513 -0.000010211 -0.000004493 6 7 -0.000006875 0.000005071 0.000004315 7 7 0.000001233 -0.000004030 0.000000153 8 7 0.000003863 -0.000002942 0.000003742 9 7 0.000000984 -0.000003268 0.000000304 10 6 0.000004444 -0.000000285 -0.000003648 11 6 -0.000001453 0.000009516 0.000004265 12 6 -0.000000916 0.000004273 0.000001994 13 6 -0.000001172 -0.000009534 0.000002566 14 6 0.000003383 0.000007297 0.000000409 15 6 -0.000001639 -0.000000191 -0.000001109 16 6 -0.000004952 -0.000001216 -0.000000385 17 6 0.000000267 -0.000004463 0.000004586 18 6 -0.000000768 0.000004792 -0.000006623 19 6 -0.000003337 0.000000469 -0.000003568 20 6 -0.000000417 -0.000000691 0.000000052 21 6 0.000000921 -0.000001575 0.000003052 22 6 -0.000003341 0.000000252 0.000000326 23 6 0.000002904 -0.000002768 -0.000001818 24 6 0.000000410 -0.000001873 0.000000332 25 6 -0.000000579 -0.000000804 -0.000001424 26 6 -0.000000645 0.000001666 -0.000001117 27 6 -0.000001762 0.000000719 0.000000784 28 6 0.000004016 -0.000000350 -0.000003903 29 6 -0.000001474 0.000001095 0.000001625 30 6 -0.000000481 0.000001428 0.000000580 31 6 0.000003645 -0.000002030 -0.000000413 32 1 0.000000822 -0.000001935 0.000000327 33 1 0.000001262 -0.000000549 0.000000463 34 1 0.000001394 0.000004183 -0.000010897 35 1 0.000000191 0.000000122 -0.000000055 36 1 -0.000000960 0.000001076 -0.000000290 37 1 0.000000239 -0.000000380 -0.000000435 38 1 -0.000000031 -0.000001040 -0.000000571 39 1 -0.000000664 -0.000001231 -0.000001452 40 1 -0.000000394 -0.000000331 -0.000000457 41 1 -0.000000032 -0.000000021 -0.000000150 42 1 -0.000000024 0.000001179 0.000000043 43 1 0.000000434 0.000001320 0.000000882 44 1 0.000000961 0.000000533 0.000001286 45 1 0.000000837 -0.000001067 -0.000000779 46 1 -0.000000505 0.000000096 0.000000079 47 1 -0.000000401 0.000001593 0.000000475 48 1 -0.000000516 0.000000707 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010897 RMS 0.000002954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011601 RMS 0.000001312 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= -3.74D-09 DEPred=-4.10D-09 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.19D-03 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00174 0.00238 0.00311 0.00374 0.00680 Eigenvalues --- 0.00860 0.00959 0.01311 0.01506 0.01623 Eigenvalues --- 0.01794 0.01888 0.02043 0.02067 0.02090 Eigenvalues --- 0.02128 0.02138 0.02173 0.02173 0.02184 Eigenvalues --- 0.02191 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02259 0.02274 0.02432 Eigenvalues --- 0.02480 0.02489 0.03072 0.03798 0.04550 Eigenvalues --- 0.04605 0.04892 0.05198 0.05450 0.05541 Eigenvalues --- 0.05605 0.05942 0.06244 0.06555 0.06956 Eigenvalues --- 0.07354 0.08440 0.08529 0.09629 0.12659 Eigenvalues --- 0.14949 0.15654 0.15730 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16031 0.16060 0.16167 0.16813 0.18455 Eigenvalues --- 0.18978 0.19536 0.20622 0.22027 0.22276 Eigenvalues --- 0.22700 0.22907 0.23238 0.23459 0.23833 Eigenvalues --- 0.24023 0.24603 0.24833 0.24973 0.25013 Eigenvalues --- 0.25063 0.25153 0.25743 0.25790 0.27167 Eigenvalues --- 0.27763 0.28802 0.29271 0.29479 0.30721 Eigenvalues --- 0.31247 0.33294 0.34069 0.34463 0.34534 Eigenvalues --- 0.34576 0.34697 0.34783 0.34910 0.35326 Eigenvalues --- 0.35415 0.35449 0.35476 0.35486 0.35494 Eigenvalues --- 0.35670 0.35858 0.35945 0.36085 0.36348 Eigenvalues --- 0.39711 0.40055 0.41057 0.41641 0.42338 Eigenvalues --- 0.42940 0.43704 0.45374 0.46214 0.46565 Eigenvalues --- 0.46696 0.46782 0.46951 0.47568 0.47657 Eigenvalues --- 0.47785 0.48025 0.49649 0.51272 0.52165 Eigenvalues --- 0.52961 0.54022 0.55296 0.57063 0.59312 Eigenvalues --- 0.63041 0.67216 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.69263945D-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: 1.20890 -0.20890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011998 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 3.28290 -0.00000 -0.00001 -0.00001 -0.00001 3.28289 R2 3.24019 0.00000 -0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00001 2.55950 R4 2.54139 -0.00000 -0.00000 -0.00000 -0.00001 2.54138 R5 2.65334 -0.00001 -0.00000 -0.00001 -0.00001 2.65333 R6 1.84813 -0.00001 -0.00000 -0.00002 -0.00002 1.84811 R7 2.55209 -0.00000 -0.00000 -0.00001 -0.00001 2.55209 R8 2.54297 0.00000 0.00000 0.00000 0.00001 2.54298 R9 2.73313 0.00000 -0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 -0.00000 -0.00000 -0.00000 2.49895 R13 2.46620 0.00000 0.00000 0.00000 0.00001 2.46621 R14 2.60532 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93692 0.00000 0.00000 0.00001 0.00001 2.93693 R19 2.06187 -0.00000 -0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95954 -0.00000 -0.00000 -0.00002 -0.00002 2.95952 R22 2.88183 0.00000 0.00001 0.00000 0.00001 2.88184 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84280 R25 2.06616 -0.00000 -0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 0.00000 -0.00000 2.04205 R31 2.77683 0.00000 -0.00000 0.00000 0.00000 2.77683 R32 2.70043 -0.00000 -0.00000 -0.00000 -0.00000 2.70042 R33 2.65172 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61764 -0.00000 -0.00000 -0.00000 -0.00001 2.61763 R36 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R37 2.65108 0.00000 0.00000 0.00000 0.00001 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64924 -0.00000 -0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63802 R44 2.63955 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61982 0.00000 -0.00000 0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00001 1.56434 A2 1.85596 -0.00000 -0.00000 0.00000 0.00000 1.85596 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11221 -0.00000 -0.00000 0.00000 0.00000 2.11221 A5 2.25725 0.00000 -0.00000 0.00000 -0.00000 2.25725 A6 1.78781 0.00000 -0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78490 A8 1.96065 -0.00000 -0.00000 -0.00001 -0.00001 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12150 -0.00000 -0.00000 -0.00000 -0.00001 2.12149 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15146 A12 1.92851 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 -0.00000 0.00001 0.00000 1.96964 A16 1.89711 -0.00000 0.00001 -0.00001 -0.00000 1.89711 A17 1.85909 0.00000 -0.00000 0.00000 0.00000 1.85910 A18 1.92888 0.00000 0.00000 0.00000 0.00001 1.92889 A19 1.91190 -0.00000 -0.00000 -0.00001 -0.00001 1.91188 A20 1.89468 0.00000 -0.00000 0.00000 0.00000 1.89468 A21 1.91734 0.00000 -0.00000 0.00000 0.00000 1.91734 A22 1.92578 0.00000 0.00000 0.00001 0.00001 1.92578 A23 1.87229 -0.00000 -0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92646 -0.00000 -0.00000 -0.00001 -0.00001 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A28 1.92801 0.00000 0.00000 0.00001 0.00001 1.92803 A29 1.88425 -0.00000 -0.00000 -0.00000 -0.00001 1.88424 A30 1.91068 -0.00000 -0.00000 -0.00001 -0.00002 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89038 0.00000 -0.00000 0.00001 0.00001 1.89039 A33 1.92497 -0.00000 -0.00000 -0.00000 -0.00001 1.92497 A34 1.92559 -0.00000 0.00000 -0.00001 -0.00000 1.92559 A35 1.93111 0.00000 0.00000 0.00001 0.00001 1.93112 A36 1.89615 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000693 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-1.681007D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965519 7.979416 6.699229 2 9 0 -1.993318 10.817168 2.790046 3 9 0 2.391333 9.345254 -0.041474 4 8 0 1.083756 8.428190 4.480537 5 7 0 1.110931 11.214501 5.090733 6 7 0 2.125578 10.941134 5.939042 7 7 0 2.681334 12.651064 4.565542 8 7 0 -0.489351 7.380108 6.492309 9 7 0 3.766333 4.199918 11.972332 10 6 0 3.039809 11.827383 5.584222 11 6 0 1.459786 12.231628 4.281645 12 6 0 -0.109674 10.439011 5.114177 13 6 0 -0.053196 9.196303 4.182570 14 6 0 -1.352551 8.344521 4.379679 15 6 0 -1.369801 7.119414 3.455904 16 6 0 -1.475334 7.895669 5.810239 17 6 0 -2.183682 7.277615 8.054283 18 6 0 -0.864055 7.030388 7.772164 19 6 0 2.981203 4.681949 11.262205 20 6 0 0.123627 6.433682 8.681924 21 6 0 -0.110631 6.362814 10.063648 22 6 0 0.819990 5.786995 10.912844 23 6 0 2.016351 5.273771 10.389935 24 6 0 2.265975 5.345841 9.012306 25 6 0 1.325536 5.921066 8.171958 26 6 0 0.071824 9.645952 2.730737 27 6 0 1.188353 9.284796 1.974632 28 6 0 1.303024 9.709465 0.659618 29 6 0 0.339181 10.493176 0.044179 30 6 0 -0.779360 10.860575 0.785710 31 6 0 -0.891914 10.436121 2.099980 32 1 0 3.997378 11.884327 6.084644 33 1 0 0.801799 12.632181 3.523166 34 1 0 0.898457 7.980558 5.330085 35 1 0 -2.210881 8.979481 4.144004 36 1 0 -2.733881 7.069948 8.960849 37 1 0 -1.020773 6.776104 10.485644 38 1 0 0.630770 5.739652 11.979803 39 1 0 3.190978 4.948913 8.607876 40 1 0 1.514073 5.969981 7.105407 41 1 0 1.960981 8.672023 2.421737 42 1 0 0.462307 10.806169 -0.986496 43 1 0 -1.565882 11.471830 0.357070 44 1 0 -0.941668 11.087854 4.836185 45 1 0 -0.251735 10.115151 6.146564 46 1 0 -0.490094 6.497047 3.635512 47 1 0 -2.265175 6.519486 3.637541 48 1 0 -1.371552 7.427419 2.407511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927446 0.000000 3 F 8.717709 5.423025 0.000000 4 O 4.639033 4.246571 4.795763 0.000000 5 N 5.447062 3.884250 5.610085 2.852473 0.000000 6 N 5.938765 5.186217 6.195485 3.086667 1.350506 7 N 7.633078 5.326156 5.677770 4.515766 2.192192 8 N 2.556051 5.270868 7.406109 2.760501 4.384961 9 N 9.349227 12.699447 13.141409 9.011187 10.178995 10 C 7.219007 5.844684 6.183036 4.074159 2.083201 11 C 6.596162 4.018643 5.280936 3.827152 1.345686 12 C 4.088747 3.015412 5.833702 2.422639 1.446309 13 C 4.036832 2.886243 4.882669 1.404081 2.500615 14 C 2.848733 3.008572 5.879177 2.439829 3.848523 15 C 3.715518 3.808612 5.597512 2.963564 5.059291 16 C 1.737230 4.233797 7.162050 2.932684 4.268619 17 C 1.714633 6.346406 9.526131 4.977111 5.927577 18 C 2.543225 6.358965 8.775482 4.072177 5.347658 19 C 8.188867 11.582930 12.242039 7.976569 9.179282 20 C 3.982863 7.642685 9.471927 4.748848 6.060334 21 C 4.699266 8.734476 10.829047 6.071529 7.054145 22 C 6.073824 9.959779 11.624431 6.958452 7.964888 23 C 6.764677 10.225704 11.204100 6.763215 8.012091 24 C 6.297188 9.316304 9.898583 5.606732 7.152204 25 C 4.981856 7.996974 8.962223 4.468861 6.128658 26 C 5.267991 2.374884 3.627078 2.359821 3.018223 27 C 6.424990 3.624375 2.348509 2.650335 3.666039 28 C 7.595422 4.078186 1.344841 4.035984 4.683675 29 C 7.844089 3.617362 2.352953 4.949731 5.155930 30 C 6.931816 2.343702 3.610225 4.799942 4.715049 31 C 5.611446 1.354430 4.068848 3.688104 3.682644 32 H 8.006746 6.919657 6.823166 4.796585 3.125396 33 H 6.777042 3.412392 5.102662 4.320833 2.136035 34 H 4.099374 4.781268 5.739749 0.977979 3.249742 35 H 2.845836 2.292952 6.231564 3.357352 4.114128 36 H 2.448614 7.257334 10.605972 6.040891 6.851109 37 H 4.423453 8.746329 11.360598 6.574172 7.304012 38 H 6.770103 10.822137 12.673241 7.979500 8.812707 39 H 7.122454 9.755024 9.735425 5.794884 7.480273 40 H 4.926414 7.376948 7.952355 3.621865 5.632621 41 H 6.561025 4.513733 2.589566 2.251141 3.782898 42 H 8.877550 4.504718 2.597784 5.994117 6.125370 43 H 7.374207 2.555515 4.510068 5.769516 5.444182 44 H 4.150819 2.316446 6.159310 3.361940 2.072196 45 H 3.497346 3.846058 6.772766 2.721217 2.044556 46 H 4.208505 4.651660 5.471301 2.630663 5.189925 47 H 3.463497 4.388875 6.572913 3.945775 5.962636 48 H 4.611320 3.467467 4.882102 3.365639 5.263496 6 7 8 9 10 6 N 0.000000 7 N 2.262572 0.000000 8 N 4.452511 6.445824 0.000000 9 N 9.194382 11.289802 7.632504 0.000000 10 C 1.321800 1.358184 5.749595 9.975671 0.000000 11 C 2.203547 1.322386 5.676567 11.356724 2.087245 12 C 2.434929 3.603318 3.376431 10.049079 3.473868 13 C 3.297982 4.422634 2.970469 10.011646 4.295799 14 C 4.612092 5.903651 2.477581 10.051322 5.733592 15 C 5.743621 6.945656 3.172208 10.364983 6.792596 16 C 4.717840 6.437465 1.305061 8.894101 5.991326 17 C 6.038653 8.044480 2.306735 7.760541 7.354349 18 C 5.252825 7.378632 1.378672 6.862468 6.560366 19 C 8.261087 10.413550 6.486657 1.163212 9.126892 20 C 5.643433 7.883040 2.462901 5.393125 6.869635 21 C 6.555457 8.807175 3.732664 4.832395 7.736411 22 C 7.280687 9.532486 4.877860 3.510308 8.355124 23 C 7.207037 9.422856 5.089862 2.592214 8.190981 24 C 6.385293 8.562273 4.252111 3.510836 7.372989 25 C 5.552212 7.754824 2.871209 4.833496 6.672307 26 C 4.023509 4.382551 4.427006 11.345297 4.659394 27 C 4.397544 4.502618 5.181885 11.508952 4.787669 28 C 5.483240 5.080254 6.531369 12.821876 5.635044 29 C 6.175864 5.530360 7.208053 13.915147 6.305995 30 C 5.916247 5.428571 6.690517 13.790148 6.208581 31 C 4.909042 4.873712 5.365987 12.571906 5.434519 32 H 2.101059 2.151169 6.370629 9.683408 1.081944 33 H 3.232412 2.149315 6.169858 12.299591 3.147116 34 H 3.262156 5.057352 1.907174 8.163173 4.409993 35 H 5.086759 6.131231 3.322077 10.947786 6.144471 36 H 6.908815 8.932644 3.350792 7.717440 8.207941 37 H 6.922325 9.125150 4.073568 5.635898 8.125742 38 H 8.110527 10.341359 5.835954 3.493220 9.152453 39 H 6.645635 8.713400 4.891949 3.494509 7.515230 40 H 5.142636 7.242257 2.525482 5.647367 6.241076 41 H 4.188961 4.576852 4.923690 10.699200 4.595811 42 H 7.123746 6.257223 8.281066 14.916111 7.131670 43 H 6.713191 6.094315 7.452668 14.704678 6.975810 44 H 3.262793 3.955125 4.085916 10.978776 4.118085 45 H 2.525258 4.187288 2.767031 9.223579 3.752630 46 H 5.647823 6.985331 2.990165 9.638285 6.683575 47 H 6.642785 7.932553 3.470435 10.546479 7.752819 48 H 6.086692 6.954815 4.179245 11.326978 6.993660 11 12 13 14 15 11 C 0.000000 12 C 2.523844 0.000000 13 C 3.392952 1.554157 0.000000 14 C 4.798797 2.543840 1.566112 0.000000 15 C 5.901113 3.918867 2.564168 1.534452 0.000000 16 C 5.454546 2.969533 2.522585 1.504342 2.481250 17 C 7.214562 4.789588 4.817727 3.915582 4.672528 18 C 6.681082 4.387790 4.270113 3.670766 4.346700 19 C 10.394257 8.971930 8.927945 8.919922 9.263413 20 C 7.400267 5.368977 5.282757 4.933529 5.478306 21 C 8.386939 6.411914 6.528326 6.146302 6.769064 22 C 9.269058 7.492000 7.594894 7.344597 7.885206 23 C 9.275384 7.683314 7.628936 7.543353 7.934306 24 C 8.393042 6.839554 6.597800 6.599018 6.872993 25 C 7.414563 5.641071 5.342593 5.237047 5.562558 26 C 3.319258 2.518466 1.525003 2.538026 2.997923 27 C 3.752306 3.588012 2.534614 3.622784 3.664314 28 C 4.416441 4.729804 3.809706 4.770116 4.655273 29 C 4.715303 5.090117 4.354552 5.125938 5.093403 30 C 4.372084 4.400207 3.851723 4.424442 4.634095 31 C 3.676140 3.114048 2.564718 3.127940 3.614892 32 H 3.132219 4.460787 5.220202 6.637686 7.643381 33 H 1.081055 2.858688 3.601540 4.874307 5.925451 34 H 4.414285 2.665884 1.923661 2.470380 3.065798 35 H 4.906037 2.736154 2.168895 1.093366 2.154239 36 H 8.131711 5.747515 5.877023 4.951739 5.671647 37 H 8.625863 6.565032 6.820726 6.312908 7.046767 38 H 10.104190 8.352787 8.556464 8.275311 8.863570 39 H 8.645880 7.296672 6.938899 7.074705 7.214887 40 H 6.869119 5.154977 4.626928 4.613628 4.791325 41 H 4.047374 3.828720 2.726227 3.862679 3.817617 42 H 5.547991 6.138418 5.438443 6.176509 6.056707 43 H 5.013407 5.081076 4.701138 5.099702 5.346470 44 H 2.717115 1.091096 2.189648 2.811245 4.223385 45 H 3.299500 1.091279 2.177377 2.732913 4.179015 46 H 6.091382 4.227323 2.788573 2.170432 1.092467 47 H 6.849728 4.710555 3.515005 2.171268 1.092979 48 H 5.882965 4.241234 2.831581 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229691 1.371907 0.000000 19 C 7.740326 6.610922 5.699260 0.000000 20 C 3.597312 2.535711 1.469434 4.229913 0.000000 21 C 4.722663 3.028522 2.502839 3.717699 1.403233 22 C 5.979264 4.406287 3.774375 2.452350 2.424898 23 C 6.327703 5.206817 4.270266 1.429002 2.800911 24 C 5.545471 4.944594 3.764670 2.452418 2.425326 25 C 4.161928 3.764131 2.486914 3.718369 1.402650 26 C 3.865298 6.247917 5.756130 10.290372 6.762987 27 C 4.872042 7.236129 6.550276 10.519484 7.365478 28 C 6.126829 8.529483 7.903290 11.853567 8.745234 29 C 6.579283 8.992577 8.553387 12.907159 9.546549 30 C 5.875452 8.224468 7.967938 12.730836 9.097415 31 C 4.534347 6.862838 6.616152 11.491645 7.769995 32 H 6.777557 7.956556 7.074036 8.928270 7.173657 33 H 5.731544 7.623352 7.225589 11.307021 8.092842 34 H 2.423353 4.173124 3.158009 7.099908 3.772003 35 H 2.119438 4.264665 4.333180 9.802821 5.702959 36 H 3.491718 1.080604 2.216029 6.607645 2.940746 37 H 4.829023 2.741420 2.729871 4.583049 2.163402 38 H 6.866411 5.069140 4.648088 2.675484 3.408061 39 H 6.187456 5.883561 4.634032 2.675956 3.408617 40 H 3.784480 4.035302 2.687847 4.592436 2.152618 41 H 4.888040 7.130791 6.269199 9.752713 6.897534 42 H 7.643368 10.059207 9.629636 13.924137 10.616576 43 H 6.521824 8.787503 8.671943 13.627195 9.876263 44 H 3.379886 5.139715 5.008895 9.885255 6.130732 45 H 2.556641 3.927266 3.540237 8.132733 4.485773 46 H 2.766998 4.796151 4.187623 8.573852 5.083989 47 H 2.690418 4.482077 4.395369 9.435917 5.582073 48 H 3.436363 5.706841 5.403211 10.241567 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402895 0.000000 24 C 2.790665 2.428484 1.401916 0.000000 25 C 2.415825 2.790342 2.411563 1.386179 0.000000 26 C 8.036409 9.077344 9.031083 7.922333 6.712187 27 C 8.698134 9.605308 9.359019 8.136676 7.052684 28 C 10.081383 10.988527 10.717429 9.472902 8.413544 29 C 10.846750 11.853573 11.708534 10.518312 9.377520 30 C 10.332337 11.439317 11.457291 10.361623 9.131593 31 C 8.978989 10.109973 10.189760 9.146773 7.884905 32 H 7.949549 8.401474 8.133846 7.370262 6.859745 33 H 9.105790 10.072946 10.137744 9.239330 8.180748 34 H 5.103134 5.998756 5.846235 4.729755 3.535554 35 H 6.804424 8.074363 8.403180 7.546254 6.171269 36 H 2.932174 4.252793 5.275722 5.289022 4.291986 37 H 1.085010 2.132895 3.389733 3.875447 3.404320 38 H 2.147011 1.084641 2.159759 3.411015 3.874957 39 H 3.875438 3.411282 2.158938 1.084780 2.148251 40 H 3.397819 3.874508 3.394866 2.142701 1.084191 41 H 8.247595 9.040140 8.662757 7.388646 6.405981 42 H 11.923814 12.919533 12.745417 11.534489 10.415694 43 H 11.065146 12.224324 12.325044 11.274927 10.012181 44 H 7.095280 8.253989 8.567239 7.790999 6.554639 45 H 5.426186 6.526787 6.825641 6.107181 4.917352 46 H 6.440726 7.428328 7.307592 6.150700 4.920123 47 H 6.779488 7.936298 8.091854 7.127192 5.814831 48 H 7.831969 8.935018 8.935053 7.822269 6.540049 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410274 1.386634 0.000000 29 C 2.829640 2.430622 1.386348 0.000000 30 C 2.446007 2.787204 2.382703 1.391397 0.000000 31 C 1.396786 2.380918 2.724045 2.396908 1.385689 32 H 5.627521 5.616082 6.435874 7.197564 7.207218 33 H 3.174645 3.708418 4.122305 4.110074 3.623854 34 H 3.195852 3.611668 4.996605 5.879358 5.635682 35 H 2.766270 4.044031 5.002135 5.059907 4.106812 36 H 7.302196 8.312443 9.600733 10.033404 9.220731 37 H 8.340766 9.143911 10.514534 11.166481 10.527578 38 H 10.055686 10.629318 12.014904 12.850686 12.390320 39 H 8.144450 8.173758 9.455265 10.592852 10.578167 40 H 5.893266 6.117103 7.454963 8.467622 8.313622 41 H 2.147775 1.082751 2.148083 3.405822 3.869860 42 H 3.913617 3.407344 2.149246 1.084166 2.164581 43 H 3.413240 3.871103 3.380545 2.164470 1.084427 44 H 2.745752 3.997060 4.937844 4.995752 4.060091 45 H 3.463050 4.490920 5.717380 6.142572 5.438088 46 H 3.324150 3.653390 4.731897 5.436398 5.219714 47 H 4.007325 4.726422 5.637024 5.956941 5.402373 48 H 2.666402 3.192233 3.926350 4.232117 3.842849 31 32 33 34 35 31 C 0.000000 32 H 6.471478 0.000000 33 H 3.117179 4.163193 0.000000 34 H 4.434952 5.041040 4.991182 0.000000 35 H 2.835403 7.123672 4.775343 3.474568 0.000000 36 H 7.861010 8.761315 8.544464 5.215892 5.207863 37 H 9.150502 8.405033 9.278551 5.631513 6.818183 38 H 11.044740 9.156636 10.911046 7.022254 8.942663 39 H 9.440984 7.424079 9.518144 5.019008 8.084041 40 H 7.126674 6.495248 7.597677 2.751939 5.630478 41 H 3.369656 5.280407 4.270796 3.172628 4.523845 42 H 3.390750 7.978732 4.877153 6.933506 6.066692 43 H 2.136507 7.995319 4.120254 6.556892 4.579159 44 H 2.813192 5.156277 2.673695 3.644899 2.556414 45 H 4.109464 4.603127 3.785181 2.558529 3.022954 46 H 4.246836 7.426873 6.270684 2.645838 3.063030 47 H 4.426056 8.601710 6.839917 3.874017 2.512177 48 H 3.062175 7.887379 5.749582 3.741704 2.475637 36 37 38 39 40 36 H 0.000000 37 H 2.312160 0.000000 38 H 4.712181 2.456489 0.000000 39 H 6.302963 4.960190 4.306951 0.000000 40 H 4.764211 4.301311 4.959134 2.472247 0.000000 41 H 8.207823 8.804087 10.085875 7.324121 5.425635 42 H 11.096154 12.249528 13.922028 11.567414 9.485453 43 H 9.734773 11.177433 13.144241 11.543482 9.235612 44 H 6.030626 7.107309 9.061297 8.306083 6.113318 45 H 4.832650 5.528858 7.345099 6.678349 4.606506 46 H 5.807065 6.876322 8.453235 6.377415 4.041616 47 H 5.372178 6.964977 8.864986 7.545896 5.158563 48 H 6.702981 8.111935 9.924043 8.087287 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291464 0.000000 43 H 4.953841 2.522266 0.000000 44 H 4.482317 5.996174 4.538673 0.000000 45 H 4.566516 7.201938 6.089812 1.771794 0.000000 46 H 3.494501 6.390506 6.054252 4.766660 4.410542 47 H 4.896120 6.869973 5.981322 4.904937 4.824723 48 H 3.557390 5.128185 4.538649 4.413846 4.739031 46 47 48 46 H 0.000000 47 H 1.775224 0.000000 48 H 1.774978 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293381 0.0722075 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1683647455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000239 0.000009 0.000014 Rot= 1.000000 0.000000 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1352 736. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 5 cycles NFock= 5 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 -0.000000385 0.000001732 -0.000001755 2 9 -0.000000082 0.000001515 0.000001074 3 9 -0.000000955 0.000000302 0.000000524 4 8 -0.000001040 0.000000713 0.000004186 5 7 0.000000573 0.000001684 0.000002115 6 7 0.000000530 -0.000002601 -0.000004224 7 7 0.000000149 0.000001032 0.000003496 8 7 0.000000695 -0.000000324 0.000001764 9 7 0.000000926 -0.000002367 0.000000072 10 6 0.000003081 0.000000780 0.000001622 11 6 0.000002517 -0.000002836 -0.000003560 12 6 -0.000002177 0.000002476 0.000002329 13 6 -0.000000712 -0.000002830 -0.000000368 14 6 -0.000000876 0.000003868 -0.000000054 15 6 -0.000000143 -0.000000171 -0.000000785 16 6 -0.000000645 0.000000786 0.000000155 17 6 0.000000745 -0.000001458 0.000002156 18 6 -0.000000208 0.000001192 -0.000003681 19 6 -0.000002403 -0.000001521 -0.000002656 20 6 -0.000000470 -0.000001129 0.000000833 21 6 0.000000123 -0.000000515 0.000001053 22 6 -0.000001026 -0.000000829 0.000000484 23 6 0.000000581 -0.000001209 -0.000001422 24 6 0.000000913 -0.000001842 -0.000000314 25 6 -0.000000403 -0.000001097 -0.000001083 26 6 -0.000001096 0.000001143 0.000000495 27 6 -0.000001052 0.000001025 0.000000198 28 6 0.000001767 0.000000073 -0.000000569 29 6 -0.000001581 0.000000942 0.000000970 30 6 -0.000000063 0.000001531 -0.000000436 31 6 0.000002201 -0.000000193 0.000001211 32 1 0.000001157 -0.000001230 0.000000279 33 1 0.000000749 -0.000000569 0.000000697 34 1 0.000001061 0.000000533 -0.000003611 35 1 -0.000000326 -0.000000446 0.000000688 36 1 0.000000021 0.000000709 -0.000000066 37 1 0.000000220 -0.000000347 -0.000000434 38 1 0.000000033 -0.000001058 -0.000000633 39 1 -0.000000775 -0.000001239 -0.000001127 40 1 -0.000000660 -0.000000315 -0.000000528 41 1 0.000000129 -0.000000272 -0.000000502 42 1 -0.000000173 0.000001152 0.000000176 43 1 0.000000442 0.000001340 0.000000762 44 1 0.000000454 -0.000000004 0.000000738 45 1 0.000000823 -0.000000728 -0.000000388 46 1 -0.000001106 0.000000185 -0.000000344 47 1 -0.000000797 0.000001404 0.000000220 48 1 -0.000000736 0.000001012 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003537 RMS 0.000000650 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.27D-09 DEPred=-1.68D-09 R= 7.57D-01 Trust test= 7.57D-01 RLast= 4.76D-04 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00163 0.00253 0.00313 0.00398 0.00692 Eigenvalues --- 0.00853 0.00950 0.01301 0.01407 0.01626 Eigenvalues --- 0.01793 0.01886 0.02041 0.02067 0.02085 Eigenvalues --- 0.02128 0.02137 0.02172 0.02173 0.02183 Eigenvalues --- 0.02186 0.02201 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02281 0.02427 Eigenvalues --- 0.02484 0.02490 0.03065 0.04445 0.04603 Eigenvalues --- 0.04864 0.05091 0.05345 0.05534 0.05588 Eigenvalues --- 0.05639 0.05948 0.06482 0.06567 0.06986 Eigenvalues --- 0.07404 0.08387 0.08531 0.09619 0.12655 Eigenvalues --- 0.15178 0.15701 0.15761 0.15948 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16033 0.16040 0.16238 0.16848 0.18420 Eigenvalues --- 0.18879 0.19597 0.20834 0.22036 0.22220 Eigenvalues --- 0.22833 0.22908 0.23306 0.23422 0.23859 Eigenvalues --- 0.24058 0.24463 0.24725 0.24976 0.24997 Eigenvalues --- 0.25051 0.25208 0.25689 0.25771 0.26854 Eigenvalues --- 0.27773 0.28806 0.29251 0.29432 0.30762 Eigenvalues --- 0.31475 0.33439 0.34088 0.34461 0.34538 Eigenvalues --- 0.34597 0.34693 0.34735 0.34817 0.35324 Eigenvalues --- 0.35414 0.35450 0.35485 0.35491 0.35498 Eigenvalues --- 0.35678 0.35856 0.35949 0.36172 0.36376 Eigenvalues --- 0.39838 0.40110 0.40948 0.41644 0.42315 Eigenvalues --- 0.42885 0.43580 0.45365 0.45752 0.46548 Eigenvalues --- 0.46777 0.46781 0.46998 0.47587 0.47714 Eigenvalues --- 0.47837 0.48067 0.49566 0.51288 0.52172 Eigenvalues --- 0.52394 0.53958 0.54557 0.56666 0.59202 Eigenvalues --- 0.62623 0.67295 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.12985886D-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: 0.76800 0.23200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28289 -0.00000 0.00000 -0.00001 -0.00000 3.28288 R2 3.24019 0.00000 -0.00000 0.00001 0.00001 3.24019 R3 2.55950 0.00000 -0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00001 -0.00000 2.65333 R6 1.84811 -0.00000 0.00000 -0.00001 -0.00001 1.84810 R7 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 -0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.874415D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965497 7.979427 6.699225 2 9 0 -1.993308 10.817171 2.790048 3 9 0 2.391331 9.345237 -0.041482 4 8 0 1.083779 8.428225 4.480550 5 7 0 1.110913 11.214529 5.090722 6 7 0 2.125566 10.941165 5.939021 7 7 0 2.681271 12.651163 4.565589 8 7 0 -0.489331 7.380106 6.492306 9 7 0 3.766295 4.199842 11.972333 10 6 0 3.039768 11.827464 5.584247 11 6 0 1.459748 12.231680 4.281654 12 6 0 -0.109687 10.439027 5.114167 13 6 0 -0.053187 9.196311 4.182570 14 6 0 -1.352531 8.344516 4.379675 15 6 0 -1.369764 7.119401 3.455910 16 6 0 -1.475315 7.895668 5.810236 17 6 0 -2.183663 7.277622 8.054282 18 6 0 -0.864038 7.030390 7.772160 19 6 0 2.981174 4.681882 11.262203 20 6 0 0.123636 6.433673 8.681924 21 6 0 -0.110580 6.362903 10.063661 22 6 0 0.820029 5.787065 10.912857 23 6 0 2.016337 5.273726 10.389932 24 6 0 2.265922 5.345703 9.012291 25 6 0 1.325494 5.920949 8.171944 26 6 0 0.071833 9.645955 2.730735 27 6 0 1.188360 9.284796 1.974628 28 6 0 1.303026 9.709455 0.659611 29 6 0 0.339177 10.493159 0.044170 30 6 0 -0.779360 10.860563 0.785704 31 6 0 -0.891907 10.436118 2.099978 32 1 0 3.997329 11.884426 6.084682 33 1 0 0.801755 12.632228 3.523178 34 1 0 0.898483 7.980572 5.330082 35 1 0 -2.210871 8.979460 4.143992 36 1 0 -2.733862 7.069958 8.960848 37 1 0 -1.020676 6.776288 10.485661 38 1 0 0.630845 5.739797 11.979825 39 1 0 3.190884 4.948689 8.607851 40 1 0 1.513998 5.969797 7.105384 41 1 0 1.960991 8.672024 2.421732 42 1 0 0.462297 10.806145 -0.986508 43 1 0 -1.565884 11.471816 0.357064 44 1 0 -0.941690 11.087855 4.836171 45 1 0 -0.251744 10.115162 6.146553 46 1 0 -0.490061 6.497033 3.635535 47 1 0 -2.265141 6.519475 3.637543 48 1 0 -1.371503 7.427395 2.407514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927434 0.000000 3 F 8.717693 5.423025 0.000000 4 O 4.639028 4.246566 4.795766 0.000000 5 N 5.447044 3.884221 5.610101 2.852461 0.000000 6 N 5.938748 5.186186 6.195485 3.086636 1.350504 7 N 7.633054 5.326139 5.677880 4.515796 2.192193 8 N 2.556052 5.270871 7.406101 2.760506 4.384977 9 N 9.349223 12.699466 13.141437 9.011212 10.179070 10 C 7.218988 5.844664 6.183102 4.074171 2.083205 11 C 6.596143 4.018621 5.280994 3.827163 1.345687 12 C 4.088728 3.015386 5.833711 2.422634 1.446311 13 C 4.036819 2.886238 4.882670 1.404080 2.500614 14 C 2.848730 3.008576 5.879164 2.439834 3.848521 15 C 3.715522 3.808633 5.597493 2.963576 5.059293 16 C 1.737228 4.233796 7.162039 2.932686 4.268619 17 C 1.714635 6.346401 9.526121 4.977111 5.927576 18 C 2.543225 6.358962 8.775473 4.072178 5.347668 19 C 8.188862 11.582946 12.242061 7.976591 9.179353 20 C 3.982863 7.642690 9.471929 4.748859 6.060366 21 C 4.699270 8.734450 10.829025 6.071506 7.054108 22 C 6.073826 9.959762 11.624419 6.958439 7.964875 23 C 6.764674 10.225716 11.204116 6.763234 8.012151 24 C 6.297184 9.316346 9.898626 5.606789 7.152333 25 C 4.981852 7.997015 8.962261 4.468921 6.128782 26 C 5.267978 2.374883 3.627078 2.359820 3.018219 27 C 6.424977 3.624374 2.348508 2.650338 3.666048 28 C 7.595408 4.078187 1.344840 4.035987 4.683684 29 C 7.844073 3.617363 2.352955 4.949732 5.155932 30 C 6.931801 2.343703 3.610226 4.799941 4.715039 31 C 5.611433 1.354431 4.068847 3.688101 3.682629 32 H 8.006724 6.919637 6.823239 4.796597 3.125399 33 H 6.777021 3.412372 5.102731 4.320849 2.136035 34 H 4.099377 4.781267 5.739739 0.977975 3.249753 35 H 2.845829 2.292963 6.231552 3.357358 4.114131 36 H 2.448617 7.257327 10.605962 6.040890 6.851105 37 H 4.423457 8.746268 11.360547 6.574115 7.303905 38 H 6.770108 10.822103 12.673213 7.979469 8.812655 39 H 7.122448 9.755089 9.735496 5.794971 7.480457 40 H 4.926404 7.377015 7.952421 3.621976 5.632810 41 H 6.561015 4.513733 2.589562 2.251148 3.782917 42 H 8.877533 4.504718 2.597787 5.994119 6.125373 43 H 7.374192 2.555516 4.510069 5.769514 5.444167 44 H 4.150794 2.316418 6.159322 3.361937 2.072201 45 H 3.497323 3.846035 6.772769 2.721203 2.044559 46 H 4.208500 4.651687 5.471301 2.630689 5.189937 47 H 3.463504 4.388887 6.572890 3.945790 5.962633 48 H 4.611328 3.467500 4.882071 3.365643 5.263495 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452523 6.445852 0.000000 9 N 9.194470 11.289906 7.632505 0.000000 10 C 1.321801 1.358184 5.749619 9.975776 0.000000 11 C 2.203545 1.322386 5.676589 11.356810 2.087248 12 C 2.434929 3.603322 3.376447 10.049134 3.473874 13 C 3.297969 4.422666 2.970472 10.011671 4.295817 14 C 4.612082 5.903671 2.477581 10.051326 5.733604 15 C 5.743610 6.945695 3.172196 10.364960 6.792618 16 C 4.717836 6.437475 1.305062 8.894102 5.991333 17 C 6.038653 8.044471 2.306737 7.760532 7.354344 18 C 5.252836 7.378645 1.378671 6.862466 6.560380 19 C 8.261171 10.413645 6.486658 1.163213 9.126991 20 C 5.643468 7.883076 2.462903 5.393121 6.869674 21 C 6.555417 8.807124 3.732658 4.832393 7.736360 22 C 7.280674 9.532464 4.877856 3.510306 8.355103 23 C 7.207109 9.422935 5.089862 2.592214 8.191063 24 C 6.385443 8.562442 4.252122 3.510835 7.373164 25 C 5.552354 7.754980 2.871222 4.833495 6.672469 26 C 4.023492 4.382595 4.427007 11.345322 4.659416 27 C 4.397536 4.502699 5.181882 11.508980 4.787716 28 C 5.483234 5.080342 6.531366 12.821904 5.635094 29 C 6.175854 5.530427 7.208050 13.915173 6.306030 30 C 5.916229 5.428604 6.690516 13.790172 6.208595 31 C 4.909019 4.873732 5.365988 12.571928 5.434523 32 H 2.101061 2.151171 6.370650 9.683525 1.081944 33 H 3.232409 2.149317 6.169880 12.299669 3.147119 34 H 3.262154 5.057391 1.907184 8.163196 4.410021 35 H 5.086758 6.131248 3.322079 10.947794 6.144484 36 H 6.908815 8.932627 3.350793 7.717426 8.207930 37 H 6.922209 9.125011 4.073550 5.635900 8.125605 38 H 8.110471 10.341282 5.835947 3.493218 9.152378 39 H 6.645851 8.713650 4.891963 3.494511 7.515489 40 H 5.142851 7.242495 2.525502 5.647369 6.241322 41 H 4.188962 4.576950 4.923687 10.699229 4.595874 42 H 7.123738 6.257294 8.281062 14.916139 7.131709 43 H 6.713169 6.094331 7.452667 14.704701 6.975812 44 H 3.262799 3.955122 4.085929 10.978828 4.118088 45 H 2.525263 4.187281 2.767043 9.223631 3.752628 46 H 5.647819 6.985390 2.990143 9.638250 6.683612 47 H 6.642775 7.932583 3.470426 10.546452 7.752836 48 H 6.086676 6.954857 4.179233 11.326952 6.993680 11 12 13 14 15 11 C 0.000000 12 C 2.523848 0.000000 13 C 3.392971 1.554158 0.000000 14 C 4.798808 2.543838 1.566109 0.000000 15 C 5.901135 3.918869 2.564170 1.534454 0.000000 16 C 5.454553 2.969533 2.522581 1.504342 2.481247 17 C 7.214559 4.789586 4.817722 3.915581 4.672525 18 C 6.681095 4.387798 4.270111 3.670763 4.346688 19 C 10.394337 8.971982 8.927968 8.919925 9.263389 20 C 7.400301 5.369002 5.282766 4.933532 5.478293 21 C 8.386899 6.411885 6.528302 6.146294 6.769063 22 C 9.269043 7.491990 7.594882 7.344592 7.885200 23 C 9.275451 7.683359 7.628955 7.543355 7.934284 24 C 8.393183 6.839651 6.597852 6.599031 6.872961 25 C 7.414696 5.641168 5.342646 5.237061 5.562526 26 C 3.319282 2.518464 1.525003 2.538022 2.997925 27 C 3.752352 3.588019 2.534616 3.622775 3.664304 28 C 4.416489 4.729811 3.809708 4.770107 4.655263 29 C 4.715337 5.090116 4.354552 5.125929 5.093397 30 C 4.372096 4.400199 3.851721 4.424437 4.634099 31 C 3.676144 3.114036 2.564715 3.127937 3.614901 32 H 3.132222 4.460791 5.220218 6.637696 7.643403 33 H 1.081055 2.858689 3.601562 4.874321 5.925478 34 H 4.414311 2.665900 1.923664 2.470383 3.065792 35 H 4.906050 2.736157 2.168897 1.093365 2.154237 36 H 8.131703 5.747510 5.877018 4.951739 5.671645 37 H 8.625747 6.564945 6.820667 6.312886 7.046772 38 H 10.104131 8.352748 8.556435 8.275302 8.863570 39 H 8.646085 7.296808 6.938977 7.074725 7.214846 40 H 6.869321 5.155124 4.627019 4.613650 4.791277 41 H 4.047431 3.828734 2.726231 3.862671 3.817602 42 H 5.548025 6.138418 5.438442 6.176499 6.056699 43 H 5.013407 5.081063 4.701135 5.099699 5.346478 44 H 2.717117 1.091096 2.189651 2.811243 4.223388 45 H 3.299500 1.091278 2.177370 2.732906 4.179009 46 H 6.091420 4.227334 2.788585 2.170436 1.092467 47 H 6.849742 4.710551 3.515003 2.171266 1.092978 48 H 5.882987 4.241236 2.831580 2.175062 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740326 6.610912 5.699258 0.000000 20 C 3.597314 2.535708 1.469436 4.229909 0.000000 21 C 4.722658 3.028529 2.502842 3.717697 1.403233 22 C 5.979260 4.406289 3.774377 2.452349 2.424897 23 C 6.327703 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944583 3.764671 2.452416 2.425326 25 C 4.161937 3.764119 2.486914 3.718367 1.402650 26 C 3.865293 6.247912 5.756126 10.290394 6.762993 27 C 4.872035 7.236123 6.550271 10.519507 7.365484 28 C 6.126822 8.529477 7.903284 11.853591 8.745239 29 C 6.579275 8.992569 8.553381 12.907182 9.546553 30 C 5.875447 8.224461 7.967933 12.730857 9.097419 31 C 4.534343 6.862833 6.616147 11.491664 7.770000 32 H 6.777562 7.956547 7.074047 8.928378 7.173693 33 H 5.731551 7.623348 7.225600 11.307094 8.092873 34 H 2.423359 4.173131 3.158016 7.099930 3.772019 35 H 2.119438 4.264664 4.333178 9.802828 5.702963 36 H 3.491718 1.080604 2.216030 6.607631 2.940741 37 H 4.829007 2.741438 2.729870 4.583051 2.163401 38 H 6.866405 5.069147 4.648091 2.675484 3.408061 39 H 6.187467 5.883547 4.634032 2.675957 3.408617 40 H 3.784492 4.035283 2.687843 4.592436 2.152618 41 H 4.888035 7.130787 6.269196 9.752739 6.897542 42 H 7.643359 10.059198 9.629628 13.924160 10.616580 43 H 6.521819 8.787496 8.671937 13.627215 9.876267 44 H 3.379884 5.139710 5.008900 9.885304 6.130754 45 H 2.556636 3.927261 3.540243 8.132783 4.485798 46 H 2.766990 4.796137 4.187600 8.573815 5.083963 47 H 2.690415 4.482077 4.395359 9.435889 5.582060 48 H 3.436361 5.706841 5.403199 10.241541 6.526189 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790669 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411562 1.386180 0.000000 26 C 8.036386 9.077331 9.031101 7.922382 6.712235 27 C 8.698112 9.605297 9.359037 8.136725 7.052730 28 C 10.081362 10.988516 10.717447 9.472949 8.413587 29 C 10.846728 11.853560 11.708550 10.518358 9.377561 30 C 10.332313 11.439303 11.457306 10.361667 9.131634 31 C 8.978965 10.109958 10.189775 9.146818 7.884948 32 H 7.949491 8.401447 8.133934 7.370452 6.859915 33 H 9.105752 10.072931 10.137805 9.239459 8.180868 34 H 5.103119 5.998750 5.846255 4.729808 3.535614 35 H 6.804416 8.074359 8.403185 7.546271 6.171286 36 H 2.932190 4.252799 5.275711 5.289002 4.291966 37 H 1.085010 2.132898 3.389735 3.875451 3.404322 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875441 3.411287 2.158940 1.084780 2.148251 40 H 3.397821 3.874510 3.394866 2.142703 1.084191 41 H 8.247576 9.040131 8.662777 7.388698 6.406029 42 H 11.923792 12.919521 12.745434 11.534534 10.415733 43 H 11.065122 12.224309 12.325059 11.274970 10.012220 44 H 7.095250 8.253977 8.567280 7.791089 6.554726 45 H 5.426151 6.526774 6.825684 6.107277 4.917451 46 H 6.440715 7.428311 7.307557 6.150651 4.920074 47 H 6.779502 7.936302 8.091829 7.127145 5.814782 48 H 7.831964 8.935008 8.935030 7.822237 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430622 1.386349 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385689 32 H 5.627543 5.616131 6.435928 7.197603 7.207234 33 H 3.174678 3.708473 4.122365 4.110121 3.623876 34 H 3.195849 3.611662 4.996599 5.879353 5.635679 35 H 2.766269 4.044025 5.002127 5.059898 4.106808 36 H 7.302190 8.312436 9.600726 10.033395 9.220723 37 H 8.340709 9.143858 10.514482 11.166426 10.527521 38 H 10.055656 10.629290 12.014877 12.850657 12.390289 39 H 8.144525 8.173835 9.455339 10.592923 10.578236 40 H 5.893346 6.117182 7.455035 8.467689 8.313690 41 H 2.147776 1.082751 2.148081 3.405821 3.869860 42 H 3.913617 3.407344 2.149246 1.084166 2.164581 43 H 3.413239 3.871102 3.380546 2.164469 1.084427 44 H 2.745754 3.997069 4.937853 4.995754 4.060085 45 H 3.463043 4.490920 5.717381 6.142568 5.438078 46 H 3.324168 3.653399 4.731906 5.436410 5.219734 47 H 4.007321 4.726410 5.637008 5.956926 5.402367 48 H 2.666402 3.192213 3.926330 4.232107 3.842856 31 32 33 34 35 31 C 0.000000 32 H 6.471483 0.000000 33 H 3.117192 4.163197 0.000000 34 H 4.434949 5.041066 4.991209 0.000000 35 H 2.835404 7.123683 4.775357 3.474575 0.000000 36 H 7.861003 8.761300 8.544454 5.215899 5.207861 37 H 9.150444 8.404884 9.278441 5.631471 6.818159 38 H 11.044708 9.156549 10.910990 7.022235 8.942653 39 H 9.441053 7.424365 9.518331 5.019083 8.084066 40 H 7.126745 6.495506 7.597860 2.752048 5.630503 41 H 3.369655 5.280473 4.270857 3.172622 4.523840 42 H 3.390749 7.978776 4.877200 6.933501 6.066682 43 H 2.136508 7.995323 4.120260 6.556889 4.579156 44 H 2.813183 5.156279 2.673693 3.644913 2.556416 45 H 4.109452 4.603124 3.785179 2.558539 3.022954 46 H 4.246858 7.426910 6.270728 2.645833 3.063031 47 H 4.426056 8.601728 6.839933 3.874017 2.512163 48 H 3.062190 7.887399 5.749613 3.741691 2.475642 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456494 0.000000 39 H 6.302937 4.960194 4.306955 0.000000 40 H 4.764181 4.301310 4.959136 2.472249 0.000000 41 H 8.207819 8.804039 10.085850 7.324202 5.425719 42 H 11.096144 12.249474 13.922000 11.567485 9.485518 43 H 9.734764 11.177375 13.144209 11.543549 9.235676 44 H 6.030617 7.107221 9.061257 8.306209 6.113448 45 H 4.832643 5.528761 7.345056 6.678482 4.606653 46 H 5.807052 6.876319 8.453225 6.377355 4.041545 47 H 5.372179 6.965010 8.865005 7.545830 5.158484 48 H 6.702983 8.111935 9.924038 8.087246 5.702692 41 42 43 44 45 41 H 0.000000 42 H 4.291463 0.000000 43 H 4.953840 2.522265 0.000000 44 H 4.482333 5.996176 4.538661 0.000000 45 H 4.566523 7.201935 6.089799 1.771795 0.000000 46 H 3.494504 6.390517 6.054274 4.766670 4.410540 47 H 4.896106 6.869956 5.981320 4.904930 4.824714 48 H 3.557361 5.128173 4.538664 4.413852 4.739026 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293377 0.0722069 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660930356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000023 0.000020 -0.000030 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2829 405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 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 -0.000000250 0.000001012 -0.000000384 2 9 0.000000117 0.000001267 0.000000440 3 9 -0.000000574 0.000000414 0.000000047 4 8 -0.000000527 0.000000471 0.000000481 5 7 0.000001702 0.000000240 -0.000000355 6 7 -0.000000011 -0.000000640 0.000000329 7 7 0.000001075 -0.000000198 0.000000555 8 7 -0.000000324 -0.000000087 0.000000332 9 7 -0.000000080 -0.000002201 -0.000000820 10 6 0.000000956 -0.000001009 0.000000127 11 6 0.000001082 -0.000000201 0.000000405 12 6 -0.000000327 0.000000472 0.000001378 13 6 -0.000000427 0.000000185 -0.000000785 14 6 -0.000000463 0.000001121 0.000000053 15 6 -0.000000131 0.000000421 -0.000000316 16 6 0.000000236 0.000000787 0.000000372 17 6 0.000000331 -0.000000218 0.000000806 18 6 -0.000000029 0.000000247 -0.000001064 19 6 -0.000000749 -0.000001631 -0.000001260 20 6 -0.000000178 -0.000000751 0.000000119 21 6 -0.000000053 -0.000000577 -0.000000383 22 6 0.000000013 -0.000001202 -0.000000279 23 6 -0.000000310 -0.000001178 -0.000001094 24 6 0.000000072 -0.000001418 -0.000000296 25 6 -0.000000848 -0.000000577 -0.000000606 26 6 -0.000000063 0.000000385 0.000000518 27 6 -0.000000490 0.000000633 -0.000000094 28 6 0.000000212 0.000000201 0.000000242 29 6 -0.000000592 0.000000948 0.000000583 30 6 0.000000063 0.000001292 -0.000000083 31 6 0.000000701 0.000000812 0.000000895 32 1 0.000001006 -0.000001160 0.000000087 33 1 0.000000763 -0.000000103 0.000000583 34 1 -0.000000040 -0.000000510 -0.000000426 35 1 -0.000000015 0.000000307 0.000000574 36 1 0.000000087 0.000000441 0.000000055 37 1 0.000000118 -0.000000438 -0.000000252 38 1 0.000000107 -0.000001187 -0.000000610 39 1 -0.000000751 -0.000001259 -0.000000919 40 1 -0.000000650 -0.000000448 -0.000000625 41 1 -0.000000135 -0.000000089 -0.000000365 42 1 -0.000000198 0.000001082 0.000000320 43 1 0.000000284 0.000001389 0.000000682 44 1 0.000001043 0.000000365 0.000000781 45 1 0.000000950 -0.000000015 0.000000348 46 1 -0.000001024 0.000000445 -0.000000327 47 1 -0.000000954 0.000001070 0.000000041 48 1 -0.000000725 0.000001090 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000730 RMS 0.000000198 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.10D-10 DEPred=-4.87D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.45D-04 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00185 0.00288 0.00312 0.00427 0.00689 Eigenvalues --- 0.00813 0.00940 0.01226 0.01377 0.01625 Eigenvalues --- 0.01794 0.01888 0.02039 0.02067 0.02079 Eigenvalues --- 0.02128 0.02136 0.02170 0.02173 0.02180 Eigenvalues --- 0.02185 0.02202 0.02208 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02281 0.02410 Eigenvalues --- 0.02484 0.02492 0.03101 0.04515 0.04610 Eigenvalues --- 0.04863 0.05175 0.05447 0.05546 0.05616 Eigenvalues --- 0.05734 0.05905 0.06246 0.06580 0.07000 Eigenvalues --- 0.07384 0.08400 0.08518 0.09707 0.12702 Eigenvalues --- 0.15259 0.15686 0.15775 0.15843 0.15952 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16020 0.16038 0.16221 0.16853 0.18222 Eigenvalues --- 0.18873 0.19402 0.20674 0.21908 0.22038 Eigenvalues --- 0.22444 0.22888 0.23298 0.23367 0.23878 Eigenvalues --- 0.24091 0.24437 0.24667 0.24950 0.24996 Eigenvalues --- 0.25040 0.25166 0.25744 0.25795 0.26886 Eigenvalues --- 0.27746 0.28751 0.29338 0.29471 0.30763 Eigenvalues --- 0.31608 0.33394 0.34328 0.34464 0.34545 Eigenvalues --- 0.34566 0.34656 0.34704 0.34806 0.35324 Eigenvalues --- 0.35414 0.35450 0.35485 0.35490 0.35498 Eigenvalues --- 0.35676 0.35861 0.35960 0.36210 0.36415 Eigenvalues --- 0.39839 0.40092 0.40954 0.41654 0.42317 Eigenvalues --- 0.42906 0.43892 0.45346 0.45671 0.46567 Eigenvalues --- 0.46790 0.46812 0.47086 0.47597 0.47692 Eigenvalues --- 0.47850 0.48019 0.50239 0.51376 0.52107 Eigenvalues --- 0.52285 0.54084 0.54369 0.56675 0.59215 Eigenvalues --- 0.62621 0.67377 1.25875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.86505806D-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= 1.85377673D-03 Quartic linear search produced a step of 0.02742. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 -0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 -0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 -0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 -0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 -0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 -0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 -0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 -0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 -0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 -0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 -0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 -0.00000 0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 -0.00000 -0.00000 -0.00000 1.56434 A2 1.85597 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11221 -0.00000 0.00000 -0.00000 -0.00000 2.11221 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 -0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 -0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 -0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 -0.00000 -0.00000 -0.00001 -0.00001 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A17 1.85910 0.00000 0.00000 -0.00000 -0.00000 1.85910 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 0.00000 -0.00000 -0.00000 -0.00000 1.91187 A20 1.89468 -0.00000 0.00000 0.00000 0.00000 1.89468 A21 1.91733 -0.00000 -0.00000 -0.00001 -0.00001 1.91733 A22 1.92579 -0.00000 0.00000 -0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 -0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A27 1.94743 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92803 -0.00000 -0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 -0.00000 -0.00000 -0.00000 1.91065 A31 1.90188 -0.00000 -0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92559 -0.00000 -0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 -0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15701 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 -0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 -0.00000 0.00000 0.00000 2.10888 A52 2.09875 -0.00000 -0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 -0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 -0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 -0.00000 0.00000 0.00000 2.10900 A64 2.08309 -0.00000 -0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14140 0.00000 -0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 -0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 -0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 -0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 -0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 -0.00000 -0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 -0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 -0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D2 3.11674 -0.00000 -0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 -0.00001 -0.00001 -3.11248 D5 1.28191 0.00000 0.00000 0.00002 0.00002 1.28193 D6 -0.82088 0.00000 0.00000 0.00002 0.00002 -0.82086 D7 -2.92011 0.00000 0.00000 0.00002 0.00002 -2.92009 D8 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00001 3.11646 D10 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13228 -0.00000 -0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 -0.00000 -0.00001 -0.00001 -3.11438 D13 0.03879 -0.00000 -0.00000 -0.00001 -0.00001 0.03878 D14 -1.55461 -0.00000 0.00000 -0.00003 -0.00003 -1.55464 D15 2.58241 -0.00000 0.00000 -0.00004 -0.00004 2.58237 D16 0.54394 -0.00000 0.00000 -0.00004 -0.00004 0.54390 D17 1.55458 -0.00000 0.00000 -0.00003 -0.00003 1.55455 D18 -0.59159 -0.00000 0.00000 -0.00003 -0.00003 -0.59162 D19 -2.63005 -0.00000 0.00000 -0.00003 -0.00003 -2.63008 D20 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00026 D21 3.13369 -0.00000 -0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 -0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 0.00000 0.00000 0.00001 0.00001 -3.12394 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D30 0.92948 0.00000 -0.00000 0.00001 0.00001 0.92948 D31 3.04399 -0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 -0.00000 0.00001 0.00001 -1.12504 D33 3.05784 -0.00000 -0.00000 0.00001 0.00001 3.05785 D34 -1.11083 -0.00000 0.00000 0.00001 0.00001 -1.11082 D35 1.00332 0.00000 0.00000 0.00002 0.00002 1.00333 D36 -1.13854 0.00000 -0.00000 0.00001 0.00001 -1.13853 D37 0.97597 -0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09012 0.00000 0.00000 0.00002 0.00002 3.09014 D39 -1.05805 -0.00000 -0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 0.00000 -0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 -0.00000 0.00000 0.00000 3.11578 D43 -1.03770 0.00000 -0.00000 0.00000 0.00000 -1.03770 D44 1.02637 0.00000 -0.00000 0.00000 0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 0.00001 0.00001 -0.01084 D49 -3.13945 0.00000 0.00000 0.00001 0.00001 -3.13944 D50 2.07153 -0.00000 0.00000 -0.00000 -0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00001 0.00001 -2.10965 D53 1.04492 0.00000 0.00000 0.00001 0.00001 1.04493 D54 1.00836 -0.00000 0.00000 0.00001 0.00001 1.00837 D55 3.10323 -0.00000 0.00000 0.00001 0.00001 3.10324 D56 -1.09004 -0.00000 0.00000 0.00001 0.00001 -1.09004 D57 -1.13133 0.00000 0.00000 0.00001 0.00001 -1.13132 D58 0.96354 0.00000 0.00000 0.00001 0.00001 0.96355 D59 3.05345 0.00000 0.00000 0.00001 0.00001 3.05346 D60 3.08733 0.00000 0.00000 0.00001 0.00001 3.08734 D61 -1.10099 0.00000 0.00000 0.00001 0.00001 -1.10098 D62 0.98892 0.00000 0.00000 0.00001 0.00001 0.98893 D63 2.36274 0.00000 -0.00000 -0.00000 -0.00000 2.36274 D64 -0.80734 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0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 -0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 0.00000 -0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 -0.00000 -0.00000 -0.00000 -3.12900 D102 0.01325 0.00000 -0.00000 0.00000 0.00000 0.01325 D103 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12950 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D118 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 -0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 -0.00000 0.00000 0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.839586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965491 7.979446 6.699238 2 9 0 -1.993308 10.817183 2.790038 3 9 0 2.391330 9.345216 -0.041475 4 8 0 1.083778 8.428243 4.480556 5 7 0 1.110915 11.214544 5.090702 6 7 0 2.125562 10.941204 5.939016 7 7 0 2.681274 12.651167 4.565543 8 7 0 -0.489327 7.380113 6.492316 9 7 0 3.766285 4.199805 11.972330 10 6 0 3.039765 11.827495 5.584224 11 6 0 1.459754 12.231673 4.281609 12 6 0 -0.109685 10.439042 5.114169 13 6 0 -0.053192 9.196322 4.182574 14 6 0 -1.352531 8.344525 4.379686 15 6 0 -1.369763 7.119403 3.455926 16 6 0 -1.475310 7.895682 5.810249 17 6 0 -2.183659 7.277632 8.054293 18 6 0 -0.864035 7.030396 7.772169 19 6 0 2.981166 4.681851 11.262201 20 6 0 0.123636 6.433668 8.681931 21 6 0 -0.110599 6.362852 10.063664 22 6 0 0.820007 5.787004 10.912856 23 6 0 2.016332 5.273703 10.389933 24 6 0 2.265938 5.345729 9.012299 25 6 0 1.325512 5.920983 8.171955 26 6 0 0.071829 9.645959 2.730737 27 6 0 1.188355 9.284792 1.974633 28 6 0 1.303025 9.709442 0.659613 29 6 0 0.339179 10.493146 0.044167 30 6 0 -0.779356 10.860560 0.785698 31 6 0 -0.891905 10.436123 2.099974 32 1 0 3.997323 11.884470 6.084664 33 1 0 0.801765 12.632197 3.523116 34 1 0 0.898481 7.980577 5.330081 35 1 0 -2.210876 8.979461 4.144002 36 1 0 -2.733859 7.069974 8.960860 37 1 0 -1.020711 6.776204 10.485662 38 1 0 0.630807 5.739699 11.979819 39 1 0 3.190914 4.948746 8.607860 40 1 0 1.514031 5.969869 7.105400 41 1 0 1.960984 8.672019 2.421740 42 1 0 0.462301 10.806126 -0.986513 43 1 0 -1.565877 11.471814 0.357052 44 1 0 -0.941694 11.087868 4.836185 45 1 0 -0.251723 10.115179 6.146557 46 1 0 -0.490064 6.497032 3.635557 47 1 0 -2.265143 6.519482 3.637561 48 1 0 -1.371499 7.427391 2.407529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927448 0.000000 3 F 8.717688 5.423025 0.000000 4 O 4.639024 4.246568 4.795759 0.000000 5 N 5.447048 3.884218 5.610088 2.852453 0.000000 6 N 5.938751 5.186186 6.195489 3.086647 1.350503 7 N 7.633059 5.326127 5.677851 4.515784 2.192192 8 N 2.556052 5.270889 7.406095 2.760509 4.384992 9 N 9.349224 12.699492 13.141433 9.011227 10.179114 10 C 7.218992 5.844659 6.183096 4.074173 2.083204 11 C 6.596147 4.018606 5.280959 3.827143 1.345687 12 C 4.088726 3.015395 5.833712 2.422629 1.446312 13 C 4.036815 2.886243 4.882668 1.404079 2.500611 14 C 2.848727 3.008590 5.879162 2.439833 3.848521 15 C 3.715521 3.808647 5.597489 2.963578 5.059292 16 C 1.737227 4.233812 7.162034 2.932684 4.268624 17 C 1.714636 6.346420 9.526116 4.977112 5.927593 18 C 2.543225 6.358981 8.775467 4.072181 5.347689 19 C 8.188864 11.582972 12.242057 7.976606 9.179396 20 C 3.982864 7.642713 9.471925 4.748868 6.060397 21 C 4.699270 8.734488 10.829034 6.071529 7.054173 22 C 6.073826 9.959799 11.624426 6.958462 7.964941 23 C 6.764675 10.225741 11.204112 6.763247 8.012191 24 C 6.297187 9.316357 9.898608 5.606789 7.152341 25 C 4.981854 7.997023 8.962242 4.468917 6.128781 26 C 5.267977 2.374884 3.627077 2.359817 3.018210 27 C 6.424972 3.624374 2.348508 2.650333 3.666037 28 C 7.595406 4.078187 1.344839 4.035982 4.683672 29 C 7.844075 3.617362 2.352956 4.949728 5.155920 30 C 6.931808 2.343702 3.610226 4.799939 4.715028 31 C 5.611440 1.354431 4.068847 3.688100 3.682619 32 H 8.006728 6.919633 6.823241 4.796605 3.125399 33 H 6.777025 3.412347 5.102673 4.320816 2.136034 34 H 4.099374 4.781275 5.739726 0.977973 3.249764 35 H 2.845823 2.292985 6.231556 3.357358 4.114138 36 H 2.448617 7.257344 10.605957 6.040891 6.851121 37 H 4.423456 8.746319 11.360566 6.574146 7.303990 38 H 6.770107 10.822149 12.673228 7.979498 8.812738 39 H 7.122451 9.755089 9.735465 5.794960 7.480443 40 H 4.926407 7.377007 7.952386 3.621950 5.632772 41 H 6.561007 4.513735 2.589560 2.251143 3.782911 42 H 8.877537 4.504717 2.597789 5.994114 6.125361 43 H 7.374204 2.555515 4.510069 5.769513 5.444156 44 H 4.150785 2.316437 6.159338 3.361936 2.072203 45 H 3.497335 3.846056 6.772762 2.721189 2.044557 46 H 4.208495 4.651704 5.471302 2.630698 5.189942 47 H 3.463503 4.388898 6.572885 3.945793 5.962633 48 H 4.611328 3.467514 4.882064 3.365640 5.263490 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445865 0.000000 9 N 9.194526 11.289963 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975840 0.000000 11 C 2.203545 1.322386 5.676599 11.356856 2.087248 12 C 2.434927 3.603324 3.376457 10.049159 3.473873 13 C 3.297979 4.422660 2.970477 10.011688 4.295821 14 C 4.612091 5.903668 2.477583 10.051330 5.733608 15 C 5.743622 6.945687 3.172192 10.364950 6.792623 16 C 4.717845 6.437478 1.305063 8.894104 5.991339 17 C 6.038670 8.044491 2.306737 7.760533 7.354363 18 C 5.252862 7.378667 1.378670 6.862468 6.560405 19 C 8.261226 10.413701 6.486659 1.163213 9.127052 20 C 5.643507 7.883112 2.462904 5.393122 6.869714 21 C 6.555490 8.807201 3.732664 4.832392 7.736440 22 C 7.280751 9.532545 4.877860 3.510306 8.355188 23 C 7.207160 9.422984 5.089864 2.592214 8.191119 24 C 6.385461 8.562451 4.252120 3.510836 7.373181 25 C 5.552362 7.754978 2.871218 4.833495 6.672474 26 C 4.023497 4.382578 4.427011 11.345335 4.659413 27 C 4.397544 4.502677 5.181880 11.508986 4.787715 28 C 5.483238 5.080315 6.531365 12.821908 5.635087 29 C 6.175853 5.530398 7.208053 13.915182 6.306020 30 C 5.916227 5.428578 6.690525 13.790187 6.208584 31 C 4.909018 4.873711 5.365998 12.571946 5.434515 32 H 2.101061 2.151172 6.370670 9.683598 1.081944 33 H 3.232409 2.149318 6.169882 12.299709 3.147119 34 H 3.262183 5.057398 1.907186 8.163211 4.410041 35 H 5.086768 6.131253 3.322081 10.947798 6.144492 36 H 6.908830 8.932647 3.350794 7.717428 8.207948 37 H 6.922301 9.125113 4.073560 5.635898 8.125706 38 H 8.110564 10.341388 5.835953 3.493216 9.152485 39 H 6.645846 8.713630 4.891958 3.494513 7.515478 40 H 5.142819 7.242449 2.525491 5.647370 6.241283 41 H 4.188976 4.576935 4.923681 10.699233 4.595880 42 H 7.123737 6.257263 8.281065 14.916146 7.131697 43 H 6.713164 6.094305 7.452679 14.704718 6.975799 44 H 3.262791 3.955129 4.085933 10.978846 4.118086 45 H 2.525247 4.187280 2.767054 9.223647 3.752618 46 H 5.647839 6.985387 2.990134 9.638233 6.683624 47 H 6.642786 7.932575 3.470423 10.546441 7.752842 48 H 6.086684 6.954842 4.179228 11.326940 6.993680 11 12 13 14 15 11 C 0.000000 12 C 2.523850 0.000000 13 C 3.392958 1.554160 0.000000 14 C 4.798801 2.543842 1.566108 0.000000 15 C 5.901121 3.918874 2.564171 1.534455 0.000000 16 C 5.454554 2.969535 2.522580 1.504342 2.481247 17 C 7.214577 4.789594 4.817725 3.915581 4.672520 18 C 6.681114 4.387810 4.270116 3.670764 4.346681 19 C 10.394382 8.972007 8.927984 8.919928 9.263378 20 C 7.400332 5.369021 5.282778 4.933534 5.478285 21 C 8.386968 6.411928 6.528328 6.146302 6.769051 22 C 9.269114 7.492032 7.594907 7.344599 7.885187 23 C 9.275492 7.683382 7.628969 7.543358 7.934274 24 C 8.393187 6.839652 6.597853 6.599030 6.872956 25 C 7.414690 5.641162 5.342643 5.237058 5.562522 26 C 3.319255 2.518467 1.525003 2.538024 2.997928 27 C 3.752320 3.588021 2.534615 3.622773 3.664302 28 C 4.416454 4.729814 3.809708 4.770107 4.655263 29 C 4.715303 5.090121 4.354552 5.125933 5.093401 30 C 4.372066 4.400204 3.851723 4.424445 4.634108 31 C 3.676116 3.114041 2.564717 3.127946 3.614912 32 H 3.132223 4.460789 5.220226 6.637703 7.643412 33 H 1.081055 2.858692 3.601537 4.874304 5.925449 34 H 4.414311 2.665908 1.923665 2.470377 3.065781 35 H 4.906052 2.736166 2.168898 1.093365 2.154236 36 H 8.131723 5.747516 5.877018 4.951737 5.671640 37 H 8.625840 6.565005 6.820702 6.312898 7.046759 38 H 10.104223 8.352802 8.556467 8.275311 8.863555 39 H 8.646063 7.296793 6.938969 7.074720 7.214843 40 H 6.869274 5.155091 4.626996 4.613641 4.791279 41 H 4.047405 3.828736 2.726232 3.862666 3.817596 42 H 5.547991 6.138423 5.438443 6.176503 6.056703 43 H 5.013379 5.081070 4.701138 5.099709 5.346491 44 H 2.717130 1.091095 2.189655 2.811247 4.223396 45 H 3.299505 1.091278 2.177370 2.732916 4.179017 46 H 6.091410 4.227342 2.788593 2.170439 1.092467 47 H 6.849729 4.710554 3.515002 2.171265 1.092978 48 H 5.882967 4.241240 2.831579 2.175063 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740328 6.610913 5.699259 0.000000 20 C 3.597315 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028526 2.502844 3.717697 1.403234 22 C 5.979264 4.406286 3.774378 2.452349 2.424898 23 C 6.327705 5.206810 4.270266 1.429001 2.800908 24 C 5.545478 4.944587 3.764672 2.452416 2.425327 25 C 4.161935 3.764123 2.486914 3.718367 1.402650 26 C 3.865294 6.247915 5.756131 10.290407 6.763003 27 C 4.872032 7.236121 6.550270 10.519513 7.365486 28 C 6.126820 8.529476 7.903284 11.853595 8.745242 29 C 6.579278 8.992573 8.553384 12.907189 9.546560 30 C 5.875455 8.224471 7.967943 12.730872 9.097432 31 C 4.534351 6.862843 6.616158 11.491681 7.770015 32 H 6.777570 7.956565 7.074073 8.928448 7.173736 33 H 5.731546 7.623365 7.225615 11.307131 8.092898 34 H 2.423356 4.173134 3.158021 7.099945 3.772030 35 H 2.119437 4.264662 4.333178 9.802831 5.702965 36 H 3.491717 1.080604 2.216032 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675483 3.408061 39 H 6.187464 5.883552 4.634032 2.675958 3.408618 40 H 3.784486 4.035289 2.687842 4.592436 2.152617 41 H 4.888028 7.130781 6.269191 9.752741 6.897540 42 H 7.643363 10.059202 9.629632 13.924167 10.616586 43 H 6.521830 8.787510 8.671951 13.627232 9.876283 44 H 3.379881 5.139708 5.008904 9.885321 6.130764 45 H 2.556645 3.927277 3.540258 8.132800 4.485815 46 H 2.766987 4.796127 4.187587 8.573798 5.083949 47 H 2.690416 4.482071 4.395352 9.435877 5.582052 48 H 3.436361 5.706837 5.403193 10.241528 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036410 9.077354 9.031112 7.922380 6.712229 27 C 8.698129 9.605312 9.359042 8.136716 7.052718 28 C 10.081378 10.988531 10.717449 9.472938 8.413574 29 C 10.846749 11.853580 11.708557 10.518351 9.377552 30 C 10.332341 11.439329 11.457320 10.361667 9.131632 31 C 8.978994 10.109987 10.189791 9.146820 7.884947 32 H 7.949574 8.401539 8.133997 7.370473 6.859923 33 H 9.105814 10.072996 10.137839 9.239456 8.180857 34 H 5.103144 5.998774 5.846269 4.729809 3.535610 35 H 6.804425 8.074367 8.403189 7.546270 6.171283 36 H 2.932181 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132897 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159762 3.411018 3.874959 39 H 3.875442 3.411288 2.158940 1.084779 2.148251 40 H 3.397821 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662778 7.388685 6.406013 42 H 11.923812 12.919540 12.745440 11.534525 10.415724 43 H 11.065154 12.224340 12.325076 11.274973 10.012221 44 H 7.095282 8.254010 8.567295 7.791084 6.554715 45 H 5.426195 6.526814 6.825701 6.107270 4.917437 46 H 6.440695 7.428290 7.307540 6.150642 4.920067 47 H 6.779483 7.936283 8.091819 7.127145 5.814786 48 H 7.831955 8.934996 8.935018 7.822228 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385690 32 H 5.627545 5.616137 6.435928 7.197598 7.207226 33 H 3.174632 3.708420 4.122306 4.110063 3.623824 34 H 3.195847 3.611653 4.996589 5.879346 5.635677 35 H 2.766276 4.044028 5.002134 5.059909 4.106823 36 H 7.302192 8.312434 9.600725 10.033399 9.220732 37 H 8.340743 9.143884 10.514508 11.166458 10.527560 38 H 10.055687 10.629313 12.014899 12.850685 12.390324 39 H 8.144512 8.173815 9.455316 10.592904 10.578224 40 H 5.893323 6.117152 7.455005 8.467663 8.313670 41 H 2.147777 1.082751 2.148080 3.405820 3.869859 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745768 3.997083 4.937871 4.995775 4.060107 45 H 3.463045 4.490916 5.717379 6.142572 5.438088 46 H 3.324178 3.653404 4.731912 5.436420 5.219748 47 H 4.007322 4.726407 5.637007 5.956928 5.402374 48 H 2.666403 3.192208 3.926328 4.232110 3.842866 31 32 33 34 35 31 C 0.000000 32 H 6.471478 0.000000 33 H 3.117145 4.163198 0.000000 34 H 4.434950 5.041091 4.991197 0.000000 35 H 2.835419 7.123692 4.775352 3.474572 0.000000 36 H 7.861012 8.761318 8.544473 5.215903 5.207857 37 H 9.150485 8.404988 9.278530 5.631503 6.818173 38 H 11.044745 9.156664 10.911076 7.022265 8.942664 39 H 9.441044 7.424358 9.518302 5.019072 8.084060 40 H 7.126727 6.495471 7.597808 2.752018 5.630493 41 H 3.369655 5.280487 4.270812 3.172610 4.523840 42 H 3.390749 7.978769 4.877144 6.933494 6.066693 43 H 2.136508 7.995312 4.120216 6.556890 4.579174 44 H 2.813201 5.156274 2.673714 3.644919 2.556428 45 H 4.109462 4.603109 3.785189 2.558540 3.022973 46 H 4.246873 7.426928 6.270703 2.645822 3.063032 47 H 4.426063 8.601738 6.839906 3.874008 2.512155 48 H 3.062200 7.887404 5.749576 3.741676 2.475644 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302948 4.960194 4.306955 0.000000 40 H 4.764193 4.301310 4.959136 2.472249 0.000000 41 H 8.207813 8.804060 10.085869 7.324178 5.425684 42 H 11.096148 12.249506 13.922027 11.567464 9.485492 43 H 9.734777 11.177419 13.144248 11.543539 9.235660 44 H 6.030611 7.107270 9.061301 8.306191 6.113414 45 H 4.832657 5.528827 7.345109 6.678457 4.606610 46 H 5.807041 6.876297 8.453201 6.377349 4.041547 47 H 5.372174 6.964985 8.864979 7.545836 5.158502 48 H 6.702979 8.111926 9.924025 8.087237 5.702688 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482345 5.996198 4.538683 0.000000 45 H 4.566514 7.201939 6.089813 1.771796 0.000000 46 H 3.494503 6.390526 6.054289 4.766681 4.410545 47 H 4.896099 6.869958 5.981329 4.904933 4.824724 48 H 3.557351 5.128176 4.538677 4.413864 4.739033 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293381 0.0722067 0.0655506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1652133886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000046 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1440 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000196 0.000000751 0.000000248 2 9 0.000000621 0.000000953 0.000000815 3 9 -0.000000390 0.000000356 -0.000000205 4 8 0.000000180 -0.000000042 -0.000000397 5 7 0.000000846 0.000000239 -0.000000024 6 7 0.000000764 -0.000000399 0.000000330 7 7 0.000001093 -0.000000332 0.000000289 8 7 -0.000000637 0.000000088 -0.000000158 9 7 -0.000000551 -0.000002061 -0.000001235 10 6 0.000000886 -0.000001158 0.000000376 11 6 0.000000895 -0.000000363 0.000000792 12 6 0.000000265 -0.000000262 0.000000268 13 6 0.000000066 0.000000862 -0.000000391 14 6 -0.000000170 0.000000481 0.000000081 15 6 -0.000000291 0.000000792 0.000000003 16 6 0.000000305 0.000000462 0.000000343 17 6 0.000000144 0.000000368 0.000000047 18 6 0.000000007 -0.000000153 -0.000000114 19 6 -0.000000024 -0.000001778 -0.000000697 20 6 -0.000000096 -0.000000469 -0.000000160 21 6 -0.000000091 -0.000000609 -0.000000755 22 6 0.000000303 -0.000001176 -0.000000619 23 6 -0.000000698 -0.000001150 -0.000000843 24 6 -0.000000489 -0.000001200 -0.000000662 25 6 -0.000000634 -0.000000636 -0.000000431 26 6 -0.000000428 0.000000503 0.000000355 27 6 -0.000000112 0.000000415 -0.000000163 28 6 -0.000000327 0.000000380 0.000000447 29 6 -0.000000136 0.000001050 0.000000223 30 6 0.000000154 0.000001109 0.000000292 31 6 -0.000000133 0.000000837 0.000000854 32 1 0.000001054 -0.000001060 0.000000067 33 1 0.000000876 0.000000166 0.000000602 34 1 -0.000000396 -0.000000515 0.000000556 35 1 -0.000000085 0.000000957 0.000000336 36 1 0.000000094 0.000000277 0.000000188 37 1 0.000000119 -0.000000412 -0.000000159 38 1 0.000000119 -0.000001189 -0.000000544 39 1 -0.000000701 -0.000001337 -0.000000857 40 1 -0.000000626 -0.000000602 -0.000000618 41 1 -0.000000353 0.000000068 -0.000000288 42 1 -0.000000163 0.000001031 0.000000361 43 1 0.000000194 0.000001384 0.000000729 44 1 0.000000594 0.000000630 0.000000483 45 1 0.000000717 0.000000047 0.000000408 46 1 -0.000000923 0.000000582 -0.000000295 47 1 -0.000000949 0.000000992 -0.000000003 48 1 -0.000000695 0.000001123 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000838 RMS 0.000000149 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= -5.78D-11 DEPred=-6.84D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 1.34D-04 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00276 0.00309 0.00398 0.00648 Eigenvalues --- 0.00805 0.00951 0.01248 0.01343 0.01621 Eigenvalues --- 0.01794 0.01890 0.02043 0.02067 0.02079 Eigenvalues --- 0.02128 0.02137 0.02172 0.02174 0.02177 Eigenvalues --- 0.02185 0.02202 0.02206 0.02210 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02283 0.02423 Eigenvalues --- 0.02485 0.02494 0.03102 0.04539 0.04597 Eigenvalues --- 0.04917 0.05109 0.05414 0.05532 0.05599 Eigenvalues --- 0.05629 0.05918 0.06491 0.06585 0.06987 Eigenvalues --- 0.07387 0.08483 0.08538 0.09737 0.12681 Eigenvalues --- 0.15019 0.15569 0.15760 0.15876 0.15953 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16016 0.16041 0.16169 0.16831 0.18258 Eigenvalues --- 0.19025 0.19426 0.20602 0.22020 0.22143 Eigenvalues --- 0.22591 0.22901 0.23293 0.23347 0.23892 Eigenvalues --- 0.24138 0.24323 0.24653 0.24948 0.25003 Eigenvalues --- 0.25055 0.25174 0.25759 0.25873 0.26776 Eigenvalues --- 0.27744 0.28896 0.29314 0.29432 0.30823 Eigenvalues --- 0.31786 0.33358 0.34256 0.34469 0.34548 Eigenvalues --- 0.34565 0.34700 0.34778 0.34822 0.35326 Eigenvalues --- 0.35415 0.35451 0.35480 0.35488 0.35494 Eigenvalues --- 0.35672 0.35861 0.35962 0.36262 0.36397 Eigenvalues --- 0.39894 0.40075 0.41024 0.41663 0.42326 Eigenvalues --- 0.42900 0.43835 0.45360 0.45908 0.46586 Eigenvalues --- 0.46772 0.46817 0.47135 0.47590 0.47642 Eigenvalues --- 0.47875 0.48003 0.50270 0.51408 0.52124 Eigenvalues --- 0.52546 0.54133 0.54499 0.56859 0.59255 Eigenvalues --- 0.62764 0.67697 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.21525906D-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= 1.93561980D-03 Quartic linear search produced a step of -0.16668. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 -0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 -0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R8 2.54298 -0.00000 -0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 -0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 -0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 -0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 -0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95951 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 -0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 R31 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 -0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 -0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 -0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 -0.00000 0.00000 -0.00000 1.85598 A3 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A4 2.11221 -0.00000 0.00000 -0.00000 -0.00000 2.11221 A5 2.25726 0.00000 -0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 -0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 -0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89711 -0.00000 -0.00000 -0.00000 -0.00000 1.89711 A17 1.85910 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 -0.00000 -0.00000 0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 -0.00000 0.00000 1.91187 A20 1.89468 0.00000 -0.00000 0.00000 0.00000 1.89469 A21 1.91733 0.00000 0.00000 -0.00000 0.00000 1.91733 A22 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 -0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 -0.00000 -0.00000 0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 0.00000 -0.00000 0.00000 0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A29 1.88425 0.00000 -0.00000 0.00000 -0.00000 1.88425 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 0.00000 1.89039 A33 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 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2.09414 A58 2.09543 0.00000 -0.00000 0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 -0.00000 0.00000 0.00000 2.09361 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 -0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 A69 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 -0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 0.00000 2.06960 A73 2.07635 -0.00000 -0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.920144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979458 6.699236 2 9 0 -1.993310 10.817173 2.790044 3 9 0 2.391329 9.345238 -0.041483 4 8 0 1.083784 8.428242 4.480554 5 7 0 1.110907 11.214543 5.090708 6 7 0 2.125548 10.941208 5.939030 7 7 0 2.681263 12.651175 4.565564 8 7 0 -0.489323 7.380102 6.492309 9 7 0 3.766275 4.199793 11.972335 10 6 0 3.039750 11.827504 5.584247 11 6 0 1.459748 12.231675 4.281619 12 6 0 -0.109690 10.439036 5.114165 13 6 0 -0.053188 9.196318 4.182569 14 6 0 -1.352523 8.344514 4.379678 15 6 0 -1.369748 7.119392 3.455919 16 6 0 -1.475303 7.895675 5.810242 17 6 0 -2.183650 7.277648 8.054293 18 6 0 -0.864029 7.030398 7.772166 19 6 0 2.981160 4.681843 11.262204 20 6 0 0.123639 6.433669 8.681930 21 6 0 -0.110579 6.362894 10.063667 22 6 0 0.820025 5.787044 10.912860 23 6 0 2.016329 5.273699 10.389934 24 6 0 2.265918 5.345683 9.012294 25 6 0 1.325495 5.920941 8.171950 26 6 0 0.071831 9.645957 2.730733 27 6 0 1.188358 9.284799 1.974625 28 6 0 1.303023 9.709455 0.659608 29 6 0 0.339172 10.493157 0.044165 30 6 0 -0.779364 10.860562 0.785700 31 6 0 -0.891908 10.436119 2.099974 32 1 0 3.997303 11.884484 6.084696 33 1 0 0.801763 12.632197 3.523121 34 1 0 0.898485 7.980574 5.330077 35 1 0 -2.210870 8.979446 4.143991 36 1 0 -2.733847 7.070001 8.960864 37 1 0 -1.020674 6.776281 10.485667 38 1 0 0.630839 5.739771 11.979828 39 1 0 3.190877 4.948665 8.607853 40 1 0 1.514000 5.969797 7.105390 41 1 0 1.960991 8.672028 2.421728 42 1 0 0.462291 10.806141 -0.986513 43 1 0 -1.565888 11.471813 0.357058 44 1 0 -0.941699 11.087860 4.836177 45 1 0 -0.251731 10.115170 6.146552 46 1 0 -0.490049 6.497022 3.635555 47 1 0 -2.265129 6.519470 3.637549 48 1 0 -1.371478 7.427381 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639020 4.246566 4.795767 0.000000 5 N 5.447025 3.884214 5.610095 2.852454 0.000000 6 N 5.938725 5.186183 6.195506 3.086652 1.350503 7 N 7.633035 5.326131 5.677866 4.515787 2.192192 8 N 2.556052 5.270882 7.406103 2.760511 4.384992 9 N 9.349223 12.699488 13.141457 9.011233 10.179120 10 C 7.218965 5.844659 6.183117 4.074177 2.083204 11 C 6.596125 4.018609 5.280963 3.827143 1.345687 12 C 4.088706 3.015386 5.833713 2.422630 1.446312 13 C 4.036807 2.886238 4.882669 1.404080 2.500613 14 C 2.848727 3.008585 5.879162 2.439832 3.848521 15 C 3.715532 3.808648 5.597492 2.963576 5.059293 16 C 1.737227 4.233802 7.162037 2.932682 4.268618 17 C 1.714637 6.346400 9.526120 4.977108 5.927570 18 C 2.543225 6.358968 8.775475 4.072180 5.347678 19 C 8.188863 11.582966 12.242079 7.976610 9.179400 20 C 3.982864 7.642702 9.471937 4.748869 6.060390 21 C 4.699270 8.734464 10.829034 6.071517 7.054137 22 C 6.073826 9.959779 11.624431 6.958453 7.964912 23 C 6.764674 10.225734 11.204130 6.763251 8.012192 24 C 6.297185 9.316363 9.898639 5.606807 7.152371 25 C 4.981852 7.997029 8.962271 4.468936 6.128811 26 C 5.267969 2.374883 3.627077 2.359820 3.018215 27 C 6.424969 3.624374 2.348508 2.650340 3.666044 28 C 7.595402 4.078187 1.344839 4.035989 4.683679 29 C 7.844066 3.617362 2.352956 4.949733 5.155925 30 C 6.931795 2.343703 3.610226 4.799942 4.715031 31 C 5.611425 1.354431 4.068847 3.688101 3.682621 32 H 8.006701 6.919634 6.823269 4.796611 3.125399 33 H 6.777006 3.412352 5.102669 4.320815 2.136033 34 H 4.099369 4.781270 5.739735 0.977974 3.249766 35 H 2.845820 2.292977 6.231552 3.357357 4.114138 36 H 2.448618 7.257322 10.605961 6.040886 6.851093 37 H 4.423457 8.746281 11.360554 6.574123 7.303929 38 H 6.770108 10.822121 12.673225 7.979483 8.812694 39 H 7.122449 9.755106 9.735510 5.794989 7.480495 40 H 4.926403 7.377024 7.952428 3.621989 5.632832 41 H 6.561010 4.513734 2.589559 2.251152 3.782919 42 H 8.877528 4.504718 2.597789 5.994120 6.125366 43 H 7.374186 2.555516 4.510069 5.769515 5.444158 44 H 4.150764 2.316424 6.159333 3.361936 2.072203 45 H 3.497309 3.846044 6.772765 2.721190 2.044556 46 H 4.208505 4.651707 5.471315 2.630700 5.189945 47 H 3.463522 4.388895 6.572887 3.945793 5.962633 48 H 4.611338 3.467519 4.882062 3.365635 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452543 6.445865 0.000000 9 N 9.194532 11.289967 7.632507 0.000000 10 C 1.321801 1.358184 5.749636 9.975844 0.000000 11 C 2.203544 1.322386 5.676600 11.356862 2.087248 12 C 2.434927 3.603324 3.376459 10.049166 3.473873 13 C 3.297982 4.422663 2.970480 10.011693 4.295824 14 C 4.612090 5.903669 2.477583 10.051331 5.733609 15 C 5.743623 6.945691 3.172189 10.364947 6.792626 16 C 4.717837 6.437472 1.305062 8.894103 5.991332 17 C 6.038642 8.044464 2.306737 7.760531 7.354334 18 C 5.252846 7.378654 1.378670 6.862467 6.560389 19 C 8.261229 10.413702 6.486659 1.163213 9.127053 20 C 5.643496 7.883102 2.462904 5.393122 6.869701 21 C 6.555445 8.807156 3.732661 4.832392 7.736391 22 C 7.280713 9.532506 4.877858 3.510305 8.355145 23 C 7.207159 9.422982 5.089863 2.592214 8.191116 24 C 6.385496 8.562484 4.252122 3.510837 7.373216 25 C 5.552396 7.755010 2.871221 4.833496 6.672508 26 C 4.023505 4.382587 4.427013 11.345343 4.659424 27 C 4.397558 4.502690 5.181886 11.509002 4.787731 28 C 5.483253 5.080330 6.531370 12.821926 5.635107 29 C 6.175865 5.530414 7.208056 13.915196 6.306038 30 C 5.916234 5.428592 6.690524 13.790195 6.208596 31 C 4.909023 4.873721 5.365996 12.571950 5.434524 32 H 2.101061 2.151171 6.370669 9.683602 1.081944 33 H 3.232408 2.149318 6.169884 12.299714 3.147119 34 H 3.262187 5.057400 1.907187 8.163217 4.410044 35 H 5.086767 6.131255 3.322081 10.947800 6.144492 36 H 6.908795 8.932614 3.350793 7.717424 8.207911 37 H 6.922227 9.125039 4.073554 5.635898 8.125626 38 H 8.110508 10.341328 5.835950 3.493214 9.152420 39 H 6.645909 8.713694 4.891962 3.494514 7.515547 40 H 5.142890 7.242516 2.525496 5.647371 6.241356 41 H 4.188993 4.576946 4.923692 10.699253 4.595898 42 H 7.123750 6.257279 8.281068 14.916161 7.131716 43 H 6.713170 6.094317 7.452677 14.704723 6.975810 44 H 3.262790 3.955129 4.085937 10.978853 4.118085 45 H 2.525244 4.187278 2.767055 9.223654 3.752615 46 H 5.647843 6.985394 2.990130 9.638228 6.683631 47 H 6.642787 7.932579 3.470422 10.546439 7.752844 48 H 6.086684 6.954846 4.179225 11.326936 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392960 1.554160 0.000000 14 C 4.798802 2.543841 1.566108 0.000000 15 C 5.901124 3.918873 2.564171 1.534455 0.000000 16 C 5.454549 2.969530 2.522579 1.504342 2.481248 17 C 7.214555 4.789576 4.817719 3.915581 4.672529 18 C 6.681103 4.387802 4.270115 3.670763 4.346683 19 C 10.394384 8.972012 8.927988 8.919929 9.263375 20 C 7.400324 5.369017 5.282778 4.933534 5.478285 21 C 8.386930 6.411903 6.528315 6.146298 6.769056 22 C 9.269082 7.492013 7.594898 7.344596 7.885190 23 C 9.275491 7.683385 7.628972 7.543358 7.934271 24 C 8.393217 6.839676 6.597870 6.599033 6.872948 25 C 7.414720 5.641187 5.342660 5.237062 5.562514 26 C 3.319261 2.518466 1.525002 2.538022 2.997929 27 C 3.752326 3.588022 2.534616 3.622773 3.664304 28 C 4.416460 4.729813 3.809708 4.770106 4.655265 29 C 4.715309 5.090118 4.354552 5.125931 5.093404 30 C 4.372073 4.400200 3.851722 4.424442 4.634110 31 C 3.676123 3.114036 2.564714 3.127942 3.614913 32 H 3.132223 4.460790 5.220230 6.637704 7.643416 33 H 1.081055 2.858692 3.601538 4.874306 5.925453 34 H 4.414311 2.665909 1.923666 2.470374 3.065776 35 H 4.906054 2.736165 2.168897 1.093365 2.154236 36 H 8.131694 5.747494 5.877011 4.951738 5.671651 37 H 8.625777 6.564959 6.820678 6.312890 7.046767 38 H 10.104174 8.352772 8.556451 8.275306 8.863561 39 H 8.646117 7.296833 6.938995 7.074726 7.214831 40 H 6.869334 5.155137 4.627029 4.613648 4.791264 41 H 4.047410 3.828740 2.726235 3.862668 3.817598 42 H 5.547997 6.138420 5.438443 6.176501 6.056707 43 H 5.013385 5.081064 4.701135 5.099705 5.346493 44 H 2.717130 1.091095 2.189654 2.811247 4.223396 45 H 3.299504 1.091278 2.177370 2.732913 4.179014 46 H 6.091416 4.227343 2.788596 2.170440 1.092467 47 H 6.849731 4.710553 3.515003 2.171265 1.092978 48 H 5.882969 4.241238 2.831576 2.175062 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610911 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206808 4.270265 1.429001 2.800908 24 C 5.545479 4.944583 3.764671 2.452416 2.425327 25 C 4.161936 3.764119 2.486913 3.718367 1.402650 26 C 3.865293 6.247910 5.756129 10.290414 6.763004 27 C 4.872033 7.236121 6.550274 10.519527 7.365494 28 C 6.126821 8.529476 7.903287 11.853610 8.745249 29 C 6.579276 8.992568 8.553384 12.907201 9.546563 30 C 5.875450 8.224460 7.967938 12.730877 9.097431 31 C 4.534346 6.862831 6.616152 11.491684 7.770011 32 H 6.777562 7.956534 7.074056 8.928448 7.173722 33 H 5.731543 7.623346 7.225607 11.307134 8.092892 34 H 2.423353 4.173130 3.158020 7.099950 3.772031 35 H 2.119437 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607629 2.940740 37 H 4.829009 2.741434 2.729872 4.583051 2.163401 38 H 6.866407 5.069145 4.648093 2.675482 3.408061 39 H 6.187466 5.883547 4.634032 2.675958 3.408618 40 H 3.784488 4.035282 2.687840 4.592437 2.152616 41 H 4.888033 7.130788 6.269200 9.752760 6.897553 42 H 7.643361 10.059197 9.629632 13.924180 10.616590 43 H 6.521824 8.787496 8.671943 13.627235 9.876279 44 H 3.379878 5.139691 5.008898 9.885327 6.130762 45 H 2.556637 3.927254 3.540247 8.132805 4.485810 46 H 2.766987 4.796135 4.187589 8.573793 5.083948 47 H 2.690420 4.482087 4.395359 9.435877 5.582057 48 H 3.436362 5.706844 5.403194 10.241524 6.526181 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077346 9.031117 7.922398 6.712247 27 C 8.698124 9.605311 9.359053 8.136741 7.052743 28 C 10.081373 10.988530 10.717462 9.472964 8.413598 29 C 10.846739 11.853575 11.708566 10.518373 9.377573 30 C 10.332326 11.439319 11.457323 10.361684 9.131647 31 C 8.978977 10.109974 10.189792 9.146834 7.884960 32 H 7.949520 8.401491 8.133992 7.370512 6.859959 33 H 9.105782 10.072968 10.137839 9.239483 8.180884 34 H 5.103133 5.998766 5.846272 4.729825 3.535628 35 H 6.804420 8.074364 8.403189 7.546274 6.171287 36 H 2.932185 4.252796 5.275710 5.289004 4.291967 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247589 9.040147 8.662794 7.388715 6.406043 42 H 11.923804 12.919535 12.745450 11.534549 10.415745 43 H 11.065136 12.224326 12.325076 11.274986 10.012233 44 H 7.095260 8.253992 8.567299 7.791107 6.554739 45 H 5.426167 6.526793 6.825704 6.107294 4.917463 46 H 6.440699 7.428293 7.307536 6.150631 4.920056 47 H 6.779498 7.936295 8.091819 7.127135 5.814775 48 H 7.831957 8.934997 8.935015 7.822221 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430622 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385690 32 H 5.627557 5.616157 6.435952 7.197619 7.207241 33 H 3.174635 3.708419 4.122304 4.110063 3.623828 34 H 3.195848 3.611659 4.996596 5.879351 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302185 8.312434 9.600724 10.033392 9.220720 37 H 8.340719 9.143867 10.514491 11.166436 10.527532 38 H 10.055672 10.629305 12.014891 12.850672 12.390306 39 H 8.144541 8.173852 9.455354 10.592939 10.578252 40 H 5.893355 6.117191 7.455043 8.467697 8.313699 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745764 3.997080 4.937865 4.995766 4.060097 45 H 3.463044 4.490918 5.717379 6.142570 5.438083 46 H 3.324185 3.653414 4.731923 5.436431 5.219756 47 H 4.007320 4.726407 5.637007 5.956926 5.402371 48 H 2.666400 3.192203 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471488 0.000000 33 H 3.117151 4.163198 0.000000 34 H 4.434949 5.041095 4.991196 0.000000 35 H 2.835412 7.123693 4.775356 3.474570 0.000000 36 H 7.860998 8.761277 8.544449 5.215898 5.207855 37 H 9.150455 8.404902 9.278473 5.631483 6.818164 38 H 11.044725 9.156591 10.911033 7.022252 8.942659 39 H 9.441069 7.424435 9.518352 5.019098 8.084067 40 H 7.126753 6.495548 7.597862 2.752057 5.630500 41 H 3.369655 5.280509 4.270809 3.172620 4.523839 42 H 3.390749 7.978792 4.877143 6.933499 6.066686 43 H 2.136508 7.995325 4.120220 6.556890 4.579165 44 H 2.813192 5.156273 2.673715 3.644920 2.556428 45 H 4.109456 4.603106 3.785190 2.558541 3.022970 46 H 4.246879 7.426935 6.270708 2.645819 3.063032 47 H 4.426060 8.601742 6.839908 3.874006 2.512152 48 H 3.062202 7.887408 5.749578 3.741669 2.475644 36 37 38 39 40 36 H 0.000000 37 H 2.312198 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302939 4.960194 4.306954 0.000000 40 H 4.764182 4.301309 4.959136 2.472251 0.000000 41 H 8.207819 8.804049 10.085866 7.324220 5.425730 42 H 11.096142 12.249484 13.922015 11.567501 9.485527 43 H 9.734760 11.177388 13.144227 11.543565 9.235685 44 H 6.030591 7.107227 9.061273 8.306229 6.113456 45 H 4.832630 5.528776 7.345077 6.678497 4.606658 46 H 5.807052 6.876306 8.453207 6.377333 4.041526 47 H 5.372194 6.965008 8.864997 7.545817 5.158476 48 H 6.702989 8.111931 9.924028 8.087226 5.702675 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482345 5.996189 4.538672 0.000000 45 H 4.566521 7.201937 6.089806 1.771797 0.000000 46 H 3.494513 6.390538 6.054297 4.766683 4.410544 47 H 4.896101 6.869958 5.981326 4.904932 4.824721 48 H 3.557344 5.128178 4.538682 4.413863 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1652998401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000013 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000053 0.000000672 0.000000377 2 9 0.000000207 0.000001108 0.000000618 3 9 -0.000000512 0.000000355 -0.000000115 4 8 0.000000078 0.000000239 -0.000000610 5 7 0.000000894 -0.000000189 0.000000091 6 7 0.000000651 -0.000000477 0.000000277 7 7 0.000001111 -0.000000452 0.000000240 8 7 -0.000000126 0.000000032 -0.000000206 9 7 -0.000000464 -0.000002032 -0.000001219 10 6 0.000000879 -0.000000951 0.000000311 11 6 0.000000838 -0.000000151 0.000000721 12 6 0.000000482 0.000000180 0.000000385 13 6 0.000000032 0.000000652 0.000000025 14 6 -0.000000358 0.000000275 0.000000078 15 6 -0.000000513 0.000000869 0.000000052 16 6 -0.000000368 0.000000672 0.000000190 17 6 -0.000000072 0.000000417 0.000000079 18 6 -0.000000100 -0.000000051 -0.000000095 19 6 -0.000000295 -0.000001747 -0.000000856 20 6 -0.000000124 -0.000000541 -0.000000308 21 6 -0.000000086 -0.000000566 -0.000000394 22 6 -0.000000008 -0.000001121 -0.000000519 23 6 -0.000000350 -0.000001289 -0.000000773 24 6 -0.000000444 -0.000001116 -0.000000749 25 6 -0.000000475 -0.000000720 -0.000000571 26 6 0.000000012 0.000000440 0.000000404 27 6 -0.000000240 0.000000360 0.000000030 28 6 -0.000000239 0.000000515 0.000000111 29 6 -0.000000126 0.000000889 0.000000375 30 6 0.000000090 0.000001109 0.000000480 31 6 0.000000174 0.000000999 0.000000439 32 1 0.000001055 -0.000001128 0.000000067 33 1 0.000000928 0.000000150 0.000000579 34 1 -0.000000231 -0.000000489 0.000000341 35 1 -0.000000089 0.000000866 0.000000437 36 1 0.000000037 0.000000242 0.000000110 37 1 0.000000130 -0.000000468 -0.000000120 38 1 0.000000036 -0.000001186 -0.000000501 39 1 -0.000000621 -0.000001333 -0.000000942 40 1 -0.000000530 -0.000000592 -0.000000596 41 1 -0.000000309 -0.000000002 -0.000000149 42 1 -0.000000158 0.000001022 0.000000387 43 1 0.000000197 0.000001386 0.000000725 44 1 0.000000670 0.000000462 0.000000660 45 1 0.000000624 0.000000063 0.000000350 46 1 -0.000000830 0.000000549 -0.000000266 47 1 -0.000000818 0.000001042 -0.000000011 48 1 -0.000000692 0.000001038 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000078 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -1.91D-11 DEPred=-2.92D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 6.81D-05 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00191 0.00273 0.00307 0.00390 0.00625 Eigenvalues --- 0.00800 0.00948 0.01218 0.01364 0.01619 Eigenvalues --- 0.01794 0.01889 0.02043 0.02067 0.02079 Eigenvalues --- 0.02128 0.02137 0.02173 0.02174 0.02179 Eigenvalues --- 0.02186 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02253 0.02258 0.02286 0.02414 Eigenvalues --- 0.02484 0.02495 0.03109 0.04539 0.04617 Eigenvalues --- 0.04906 0.05085 0.05422 0.05534 0.05608 Eigenvalues --- 0.05695 0.05921 0.06421 0.06594 0.07004 Eigenvalues --- 0.07399 0.08460 0.08540 0.09737 0.12669 Eigenvalues --- 0.14963 0.15523 0.15759 0.15879 0.15953 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16014 0.16043 0.16150 0.16835 0.18283 Eigenvalues --- 0.18907 0.19365 0.20660 0.22001 0.22055 Eigenvalues --- 0.22537 0.22901 0.23312 0.23384 0.23914 Eigenvalues --- 0.24128 0.24431 0.24661 0.24952 0.25003 Eigenvalues --- 0.25052 0.25236 0.25768 0.25874 0.27032 Eigenvalues --- 0.27804 0.28816 0.29365 0.29508 0.30800 Eigenvalues --- 0.31772 0.33356 0.34260 0.34466 0.34553 Eigenvalues --- 0.34563 0.34694 0.34757 0.34812 0.35326 Eigenvalues --- 0.35415 0.35451 0.35474 0.35489 0.35493 Eigenvalues --- 0.35671 0.35860 0.35963 0.36297 0.36390 Eigenvalues --- 0.39884 0.40037 0.41018 0.41667 0.42323 Eigenvalues --- 0.42905 0.43969 0.45363 0.45824 0.46589 Eigenvalues --- 0.46760 0.46804 0.47170 0.47537 0.47631 Eigenvalues --- 0.47896 0.48006 0.49897 0.51388 0.52117 Eigenvalues --- 0.52501 0.54088 0.54652 0.56993 0.59257 Eigenvalues --- 0.62789 0.67664 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.78446095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90884771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95951 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.810954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979458 6.699239 2 9 0 -1.993314 10.817174 2.790038 3 9 0 2.391331 9.345232 -0.041476 4 8 0 1.083779 8.428246 4.480556 5 7 0 1.110908 11.214542 5.090707 6 7 0 2.125542 10.941211 5.939038 7 7 0 2.681275 12.651160 4.565556 8 7 0 -0.489326 7.380106 6.492310 9 7 0 3.766283 4.199798 11.972327 10 6 0 3.039752 11.827498 5.584251 11 6 0 1.459759 12.231663 4.281608 12 6 0 -0.109692 10.439040 5.114166 13 6 0 -0.053193 9.196321 4.182571 14 6 0 -1.352529 8.344517 4.379680 15 6 0 -1.369753 7.119394 3.455923 16 6 0 -1.475308 7.895679 5.810245 17 6 0 -2.183652 7.277648 8.054295 18 6 0 -0.864031 7.030400 7.772167 19 6 0 2.981165 4.681846 11.262198 20 6 0 0.123639 6.433671 8.681929 21 6 0 -0.110585 6.362878 10.063664 22 6 0 0.820020 5.787029 10.912856 23 6 0 2.016333 5.273701 10.389930 24 6 0 2.265927 5.345702 9.012292 25 6 0 1.325501 5.920959 8.171949 26 6 0 0.071828 9.645959 2.730735 27 6 0 1.188356 9.284798 1.974631 28 6 0 1.303025 9.709452 0.659612 29 6 0 0.339176 10.493153 0.044167 30 6 0 -0.779362 10.860560 0.785698 31 6 0 -0.891910 10.436120 2.099973 32 1 0 3.997302 11.884479 6.084704 33 1 0 0.801781 12.632178 3.523102 34 1 0 0.898481 7.980575 5.330078 35 1 0 -2.210877 8.979448 4.143994 36 1 0 -2.733849 7.070000 8.960866 37 1 0 -1.020686 6.776252 10.485665 38 1 0 0.630830 5.739742 11.979822 39 1 0 3.190892 4.948698 8.607851 40 1 0 1.514010 5.969828 7.105391 41 1 0 1.960987 8.672027 2.421736 42 1 0 0.462297 10.806135 -0.986512 43 1 0 -1.565885 11.471811 0.357053 44 1 0 -0.941700 11.087866 4.836179 45 1 0 -0.251732 10.115176 6.146554 46 1 0 -0.490053 6.497025 3.635558 47 1 0 -2.265133 6.519473 3.637552 48 1 0 -1.371483 7.427383 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927433 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639020 4.246567 4.795762 0.000000 5 N 5.447029 3.884220 5.610089 2.852449 0.000000 6 N 5.938724 5.186189 6.195510 3.086655 1.350503 7 N 7.633040 5.326138 5.677848 4.515775 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384990 9 N 9.349224 12.699490 13.141440 9.011228 10.179113 10 C 7.218966 5.844666 6.183114 4.074173 2.083204 11 C 6.596132 4.018615 5.280944 3.827130 1.345686 12 C 4.088710 3.015391 5.833711 2.422629 1.446312 13 C 4.036808 2.886240 4.882668 1.404080 2.500611 14 C 2.848727 3.008587 5.879162 2.439832 3.848522 15 C 3.715531 3.808649 5.597491 2.963576 5.059291 16 C 1.737227 4.233806 7.162034 2.932682 4.268618 17 C 1.714637 6.346406 9.526116 4.977107 5.927573 18 C 2.543225 6.358973 8.775469 4.072179 5.347678 19 C 8.188864 11.582969 12.242063 7.976606 9.179394 20 C 3.982864 7.642707 9.471928 4.748867 6.060389 21 C 4.699270 8.734475 10.829030 6.071519 7.054147 22 C 6.073827 9.959788 11.624423 6.958454 7.964919 23 C 6.764675 10.225737 11.204116 6.763247 8.012187 24 C 6.297186 9.316360 9.898620 5.606797 7.152354 25 C 4.981853 7.997026 8.962254 4.468926 6.128795 26 C 5.267970 2.374883 3.627077 2.359818 3.018213 27 C 6.424969 3.624374 2.348508 2.650336 3.666039 28 C 7.595403 4.078187 1.344839 4.035984 4.683674 29 C 7.844070 3.617362 2.352956 4.949730 5.155923 30 C 6.931800 2.343703 3.610226 4.799940 4.715032 31 C 5.611430 1.354431 4.068847 3.688100 3.682622 32 H 8.006700 6.919642 6.823269 4.796609 3.125399 33 H 6.777016 3.412356 5.102637 4.320798 2.136033 34 H 4.099370 4.781273 5.739729 0.977974 3.249764 35 H 2.845820 2.292982 6.231555 3.357358 4.114142 36 H 2.448618 7.257329 10.605957 6.040885 6.851096 37 H 4.423457 8.746298 11.360555 6.574131 7.303950 38 H 6.770109 10.822133 12.673221 7.979487 8.812708 39 H 7.122449 9.755098 9.735485 5.794975 7.480470 40 H 4.926404 7.377015 7.952406 3.621971 5.632803 41 H 6.561007 4.513735 2.589559 2.251147 3.782912 42 H 8.877531 4.504717 2.597788 5.994116 6.125364 43 H 7.374193 2.555516 4.510069 5.769513 5.444161 44 H 4.150770 2.316432 6.159333 3.361936 2.072204 45 H 3.497314 3.846051 6.772762 2.721189 2.044555 46 H 4.208504 4.651707 5.471311 2.630700 5.189942 47 H 3.463521 4.388895 6.572886 3.945793 5.962632 48 H 4.611338 3.467517 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452540 6.445859 0.000000 9 N 9.194523 11.289952 7.632506 0.000000 10 C 1.321801 1.358184 5.749631 9.975830 0.000000 11 C 2.203544 1.322386 5.676596 11.356851 2.087248 12 C 2.434926 3.603324 3.376459 10.049164 3.473873 13 C 3.297985 4.422658 2.970479 10.011690 4.295824 14 C 4.612092 5.903667 2.477582 10.051329 5.733609 15 C 5.743626 6.945685 3.172187 10.364944 6.792625 16 C 4.717836 6.437471 1.305062 8.894103 5.991330 17 C 6.038639 8.044467 2.306737 7.760532 7.354332 18 C 5.252843 7.378651 1.378670 6.862467 6.560385 19 C 8.261221 10.413688 6.486659 1.163213 9.127040 20 C 5.643491 7.883096 2.462904 5.393122 6.869694 21 C 6.555451 8.807166 3.732662 4.832392 7.736397 22 C 7.280717 9.532512 4.877859 3.510305 8.355149 23 C 7.207151 9.422971 5.089863 2.592214 8.191104 24 C 6.385477 8.562458 4.252120 3.510837 7.373191 25 C 5.552377 7.754985 2.871219 4.833496 6.672484 26 C 4.023510 4.382581 4.427011 11.345338 4.659425 27 C 4.397562 4.502676 5.181882 11.508991 4.787729 28 C 5.483257 5.080316 6.531366 12.821913 5.635105 29 C 6.175870 5.530405 7.208053 13.915186 6.306038 30 C 5.916240 5.428589 6.690524 13.790189 6.208600 31 C 4.909028 4.873720 5.365997 12.571947 5.434527 32 H 2.101061 2.151172 6.370663 9.683584 1.081944 33 H 3.232408 2.149318 6.169880 12.299704 3.147119 34 H 3.262189 5.057392 1.907185 8.163212 4.410041 35 H 5.086770 6.131258 3.322081 10.947799 6.144496 36 H 6.908792 8.932618 3.350793 7.717426 8.207910 37 H 6.922243 9.125062 4.073557 5.635898 8.125645 38 H 8.110519 10.341342 5.835951 3.493214 9.152431 39 H 6.645882 8.713654 4.891959 3.494514 7.515510 40 H 5.142859 7.242476 2.525492 5.647372 6.241318 41 H 4.188997 4.576929 4.923685 10.699239 4.595893 42 H 7.123755 6.257271 8.281066 14.916150 7.131717 43 H 6.713176 6.094319 7.452678 14.704720 6.975815 44 H 3.262787 3.955132 4.085938 10.978852 4.118085 45 H 2.525239 4.187278 2.767057 9.223653 3.752612 46 H 5.647845 6.985384 2.990128 9.638224 6.683627 47 H 6.642789 7.932574 3.470421 10.546437 7.752843 48 H 6.086687 6.954839 4.179223 11.326932 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554160 0.000000 14 C 4.798800 2.543843 1.566108 0.000000 15 C 5.901117 3.918874 2.564171 1.534455 0.000000 16 C 5.454549 2.969531 2.522578 1.504342 2.481248 17 C 7.214560 4.789579 4.817718 3.915581 4.672527 18 C 6.681103 4.387804 4.270114 3.670763 4.346681 19 C 10.394375 8.972010 8.927985 8.919927 9.263372 20 C 7.400321 5.369019 5.282777 4.933533 5.478283 21 C 8.386941 6.411913 6.528319 6.146299 6.769052 22 C 9.269089 7.492021 7.594900 7.344597 7.885186 23 C 9.275484 7.683384 7.628970 7.543357 7.934268 24 C 8.393195 6.839666 6.597862 6.599030 6.872946 25 C 7.414699 5.641177 5.342652 5.237059 5.562513 26 C 3.319251 2.518466 1.525002 2.538023 2.997929 27 C 3.752309 3.588020 2.534615 3.622773 3.664303 28 C 4.416443 4.729812 3.809707 4.770106 4.655264 29 C 4.715298 5.090118 4.354551 5.125932 5.093404 30 C 4.372067 4.400202 3.851722 4.424444 4.634111 31 C 3.676119 3.114038 2.564715 3.127944 3.614914 32 H 3.132223 4.460789 5.220231 6.637705 7.643416 33 H 1.081055 2.858693 3.601527 4.874301 5.925442 34 H 4.414303 2.665911 1.923667 2.470375 3.065775 35 H 4.906058 2.736169 2.168899 1.093365 2.154236 36 H 8.131701 5.747498 5.877011 4.951737 5.671649 37 H 8.625800 6.564977 6.820687 6.312894 7.046763 38 H 10.104190 8.352784 8.556456 8.275308 8.863557 39 H 8.646084 7.296817 6.938983 7.074722 7.214830 40 H 6.869299 5.155118 4.627014 4.613642 4.791264 41 H 4.047390 3.828737 2.726233 3.862667 3.817596 42 H 5.547986 6.138420 5.438442 6.176502 6.056706 43 H 5.013385 5.081067 4.701136 5.099707 5.346493 44 H 2.717135 1.091095 2.189655 2.811251 4.223399 45 H 3.299506 1.091278 2.177370 2.732915 4.179016 46 H 6.091405 4.227344 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515002 2.171264 1.092978 48 H 5.882960 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270266 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247910 5.756128 10.290408 6.763001 27 C 4.872031 7.236118 6.550269 10.519517 7.365487 28 C 6.126819 8.529474 7.903283 11.853598 8.745242 29 C 6.579276 8.992569 8.553382 12.907192 9.546559 30 C 5.875452 8.224464 7.967939 12.730873 9.097430 31 C 4.534348 6.862834 6.616154 11.491681 7.770012 32 H 6.777560 7.956530 7.074049 8.928432 7.173713 33 H 5.731543 7.623353 7.225607 11.307126 8.092890 34 H 2.423353 4.173129 3.158018 7.099945 3.772028 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883549 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888029 7.130782 6.269193 9.752747 6.897544 42 H 7.643361 10.059198 9.629630 13.924170 10.616586 43 H 6.521827 8.787501 8.671946 13.627232 9.876280 44 H 3.379882 5.139696 5.008901 9.885326 6.130764 45 H 2.556640 3.927258 3.540250 8.132804 4.485812 46 H 2.766987 4.796132 4.187586 8.573789 5.083945 47 H 2.690420 4.482085 4.395358 9.435875 5.582054 48 H 3.436361 5.706843 5.403192 10.241521 6.526178 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036401 9.077347 9.031113 7.922388 6.712237 27 C 8.698122 9.605308 9.359044 8.136726 7.052729 28 C 10.081371 10.988526 10.717452 9.472948 8.413584 29 C 10.846741 11.853574 11.708559 10.518360 9.377561 30 C 10.332331 11.439322 11.457320 10.361674 9.131639 31 C 8.978983 10.109978 10.189790 9.146826 7.884953 32 H 7.949524 8.401492 8.133978 7.370484 6.859933 33 H 9.105794 10.072977 10.137832 9.239462 8.180864 34 H 5.103136 5.998767 5.846269 4.729816 3.535618 35 H 6.804422 8.074365 8.403189 7.546271 6.171285 36 H 2.932183 4.252795 5.275712 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247584 9.040140 8.662782 7.388698 6.406026 42 H 11.923805 12.919534 12.745442 11.534535 10.415733 43 H 11.065143 12.224331 12.325075 11.274979 10.012226 44 H 7.095270 8.254001 8.567299 7.791099 6.554730 45 H 5.426178 6.526802 6.825704 6.107285 4.917453 46 H 6.440694 7.428287 7.307532 6.150629 4.920054 47 H 6.779492 7.936289 8.091817 7.127136 5.814777 48 H 7.831954 8.934993 8.935011 7.822218 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385690 32 H 5.627560 5.616158 6.435954 7.197623 7.207246 33 H 3.174616 3.708391 4.122275 4.110039 3.623814 34 H 3.195848 3.611655 4.996591 5.879348 5.635678 35 H 2.766274 4.044027 5.002132 5.059906 4.106820 36 H 7.302186 8.312431 9.600722 10.033393 9.220724 37 H 8.340728 9.143871 10.514495 11.166444 10.527544 38 H 10.055676 10.629304 12.014890 12.850675 12.390312 39 H 8.144526 8.173832 9.455333 10.592920 10.578238 40 H 5.893339 6.117171 7.455023 8.467679 8.313684 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937866 4.995769 4.060101 45 H 3.463044 4.490916 5.717378 6.142570 5.438085 46 H 3.324184 3.653411 4.731920 5.436428 5.219755 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666400 3.192203 3.926325 4.232111 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471493 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434950 5.041093 4.991185 0.000000 35 H 2.835416 7.123696 4.775359 3.474571 0.000000 36 H 7.861002 8.761274 8.544460 5.215897 5.207855 37 H 9.150467 8.404918 9.278499 5.631489 6.818169 38 H 11.044732 9.156601 10.911050 7.022255 8.942662 39 H 9.441056 7.424394 9.518319 5.019086 8.084063 40 H 7.126740 6.495509 7.597827 2.752039 5.630495 41 H 3.369655 5.280508 4.270781 3.172614 4.523840 42 H 3.390749 7.978796 4.877120 6.933496 6.066690 43 H 2.136509 7.995332 4.120213 6.556890 4.579171 44 H 2.813197 5.156273 2.673723 3.644922 2.556434 45 H 4.109458 4.603102 3.785194 2.558543 3.022974 46 H 4.246879 7.426933 6.270693 2.645816 3.063032 47 H 4.426061 8.601741 6.839900 3.874005 2.512152 48 H 3.062201 7.887408 5.749564 3.741667 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712191 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804050 10.085862 7.324197 5.425707 42 H 11.096143 12.249492 13.922017 11.567480 9.485508 43 H 9.734767 11.177401 13.144236 11.543552 9.235672 44 H 6.030596 7.107246 9.061286 8.306215 6.113440 45 H 4.832634 5.528796 7.345090 6.678483 4.606639 46 H 5.807049 6.876300 8.453200 6.377333 4.041528 47 H 5.372192 6.965001 8.864990 7.545821 5.158482 48 H 6.702987 8.111928 9.924024 8.087224 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482344 5.996191 4.538677 0.000000 45 H 4.566516 7.201937 6.089809 1.771797 0.000000 46 H 3.494509 6.390535 6.054296 4.766686 4.410545 47 H 4.896100 6.869958 5.981328 4.904936 4.824723 48 H 3.557344 5.128177 4.538681 4.413865 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658025314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000009 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000000735 0.000000391 2 9 0.000000433 0.000001053 0.000000721 3 9 -0.000000442 0.000000354 -0.000000155 4 8 -0.000000050 -0.000000063 -0.000000175 5 7 0.000000665 -0.000000111 0.000000316 6 7 0.000000864 -0.000000595 0.000000240 7 7 0.000001041 -0.000000508 0.000000370 8 7 -0.000000204 0.000000069 -0.000000115 9 7 -0.000000431 -0.000002083 -0.000001164 10 6 0.000000872 -0.000000834 0.000000224 11 6 0.000000972 -0.000000115 0.000000528 12 6 0.000000499 0.000000040 0.000000310 13 6 0.000000167 0.000000530 0.000000086 14 6 -0.000000146 0.000000440 0.000000228 15 6 -0.000000611 0.000000859 -0.000000004 16 6 -0.000000329 0.000000515 0.000000069 17 6 -0.000000042 0.000000358 0.000000025 18 6 -0.000000138 -0.000000160 0.000000049 19 6 -0.000000434 -0.000001619 -0.000001047 20 6 -0.000000164 -0.000000441 -0.000000299 21 6 -0.000000051 -0.000000636 -0.000000364 22 6 0.000000098 -0.000001105 -0.000000581 23 6 -0.000000338 -0.000001314 -0.000000700 24 6 -0.000000534 -0.000001145 -0.000000695 25 6 -0.000000339 -0.000000762 -0.000000527 26 6 -0.000000110 0.000000549 0.000000149 27 6 -0.000000141 0.000000334 -0.000000065 28 6 -0.000000305 0.000000488 0.000000142 29 6 -0.000000087 0.000000940 0.000000279 30 6 0.000000088 0.000001098 0.000000523 31 6 -0.000000030 0.000000913 0.000000515 32 1 0.000001014 -0.000001126 0.000000090 33 1 0.000000928 0.000000203 0.000000619 34 1 -0.000000292 -0.000000223 0.000000078 35 1 -0.000000011 0.000000999 0.000000350 36 1 0.000000041 0.000000256 0.000000169 37 1 0.000000125 -0.000000429 -0.000000119 38 1 0.000000028 -0.000001160 -0.000000518 39 1 -0.000000646 -0.000001347 -0.000000948 40 1 -0.000000538 -0.000000635 -0.000000589 41 1 -0.000000392 0.000000085 -0.000000191 42 1 -0.000000152 0.000001038 0.000000357 43 1 0.000000183 0.000001397 0.000000728 44 1 0.000000613 0.000000494 0.000000571 45 1 0.000000545 0.000000068 0.000000371 46 1 -0.000000817 0.000000562 -0.000000246 47 1 -0.000000807 0.000001028 -0.000000023 48 1 -0.000000693 0.000001004 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000059 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= -5.46D-12 DEPred=-6.81D-12 R= 8.01D-01 Trust test= 8.01D-01 RLast= 4.36D-05 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00271 0.00305 0.00393 0.00585 Eigenvalues --- 0.00803 0.00950 0.01240 0.01346 0.01620 Eigenvalues --- 0.01794 0.01892 0.02045 0.02067 0.02080 Eigenvalues --- 0.02128 0.02138 0.02174 0.02175 0.02180 Eigenvalues --- 0.02186 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02288 0.02421 Eigenvalues --- 0.02484 0.02497 0.03095 0.04566 0.04607 Eigenvalues --- 0.04906 0.05069 0.05393 0.05535 0.05602 Eigenvalues --- 0.05652 0.05936 0.06508 0.06598 0.06993 Eigenvalues --- 0.07408 0.08498 0.08546 0.09746 0.12655 Eigenvalues --- 0.14889 0.15540 0.15770 0.15897 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16010 Eigenvalues --- 0.16014 0.16044 0.16133 0.16831 0.18327 Eigenvalues --- 0.18975 0.19444 0.20689 0.22025 0.22134 Eigenvalues --- 0.22652 0.22903 0.23308 0.23404 0.23926 Eigenvalues --- 0.24174 0.24375 0.24668 0.24946 0.24999 Eigenvalues --- 0.25056 0.25304 0.25768 0.25878 0.26947 Eigenvalues --- 0.27844 0.28880 0.29351 0.29444 0.30812 Eigenvalues --- 0.31827 0.33348 0.34292 0.34463 0.34553 Eigenvalues --- 0.34574 0.34699 0.34771 0.34808 0.35326 Eigenvalues --- 0.35415 0.35452 0.35475 0.35489 0.35492 Eigenvalues --- 0.35670 0.35860 0.35962 0.36337 0.36414 Eigenvalues --- 0.39917 0.39979 0.40953 0.41670 0.42325 Eigenvalues --- 0.42889 0.43964 0.45362 0.45905 0.46588 Eigenvalues --- 0.46740 0.46810 0.47223 0.47487 0.47637 Eigenvalues --- 0.47911 0.48014 0.49522 0.51387 0.52130 Eigenvalues --- 0.52609 0.54030 0.54732 0.57009 0.59241 Eigenvalues --- 0.62711 0.67740 1.26047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.02222318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88765283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 -0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.088189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979468 6.699238 2 9 0 -1.993314 10.817166 2.790040 3 9 0 2.391336 9.345247 -0.041478 4 8 0 1.083784 8.428246 4.480556 5 7 0 1.110900 11.214544 5.090709 6 7 0 2.125538 10.941214 5.939038 7 7 0 2.681256 12.651178 4.565569 8 7 0 -0.489324 7.380098 6.492306 9 7 0 3.766274 4.199784 11.972329 10 6 0 3.039740 11.827510 5.584257 11 6 0 1.459743 12.231675 4.281619 12 6 0 -0.109696 10.439035 5.114165 13 6 0 -0.053189 9.196318 4.182569 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369740 7.119386 3.455919 16 6 0 -1.475303 7.895674 5.810240 17 6 0 -2.183646 7.277659 8.054297 18 6 0 -0.864027 7.030400 7.772165 19 6 0 2.981159 4.681836 11.262198 20 6 0 0.123641 6.433669 8.681928 21 6 0 -0.110567 6.362914 10.063668 22 6 0 0.820036 5.787062 10.912860 23 6 0 2.016329 5.273694 10.389930 24 6 0 2.265907 5.345658 9.012287 25 6 0 1.325484 5.920918 8.171944 26 6 0 0.071831 9.645958 2.730733 27 6 0 1.188361 9.284803 1.974628 28 6 0 1.303028 9.709460 0.659611 29 6 0 0.339176 10.493159 0.044167 30 6 0 -0.779364 10.860560 0.785698 31 6 0 -0.891910 10.436116 2.099973 32 1 0 3.997290 11.884495 6.084711 33 1 0 0.801761 12.632192 3.523117 34 1 0 0.898484 7.980573 5.330077 35 1 0 -2.210872 8.979438 4.143986 36 1 0 -2.733841 7.070017 8.960870 37 1 0 -1.020652 6.776321 10.485671 38 1 0 0.630860 5.739805 11.979830 39 1 0 3.190857 4.948622 8.607843 40 1 0 1.513980 5.969759 7.105382 41 1 0 1.960995 8.672035 2.421732 42 1 0 0.462296 10.806144 -0.986512 43 1 0 -1.565889 11.471809 0.357055 44 1 0 -0.941706 11.087858 4.836176 45 1 0 -0.251736 10.115169 6.146552 46 1 0 -0.490040 6.497019 3.635558 47 1 0 -2.265120 6.519462 3.637546 48 1 0 -1.371468 7.427374 2.407521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795767 0.000000 5 N 5.447012 3.884217 5.610093 2.852452 0.000000 6 N 5.938710 5.186185 6.195509 3.086653 1.350503 7 N 7.633022 5.326135 5.677862 4.515784 2.192192 8 N 2.556052 5.270883 7.406103 2.760511 4.384994 9 N 9.349223 12.699489 13.141454 9.011232 10.179123 10 C 7.218951 5.844663 6.183119 4.074177 2.083204 11 C 6.596114 4.018613 5.280957 3.827139 1.345687 12 C 4.088694 3.015387 5.833712 2.422629 1.446312 13 C 4.036803 2.886238 4.882669 1.404080 2.500612 14 C 2.848728 3.008585 5.879163 2.439832 3.848522 15 C 3.715540 3.808650 5.597494 2.963575 5.059292 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526119 4.977105 5.927558 18 C 2.543225 6.358967 8.775474 4.072178 5.347673 19 C 8.188862 11.582967 12.242075 7.976609 9.179402 20 C 3.982864 7.642702 9.471935 4.748867 6.060388 21 C 4.699271 8.734458 10.829026 6.071508 7.054120 22 C 6.073827 9.959774 11.624423 6.958445 7.964898 23 C 6.764674 10.225735 11.204127 6.763249 8.012193 24 C 6.297185 9.316369 9.898643 5.606813 7.152387 25 C 4.981852 7.997035 8.962275 4.468943 6.128828 26 C 5.267966 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650340 3.666042 28 C 7.595401 4.078187 1.344839 4.035989 4.683677 29 C 7.844065 3.617362 2.352956 4.949734 5.155924 30 C 6.931792 2.343703 3.610226 4.799943 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682622 32 H 8.006686 6.919638 6.823273 4.796612 3.125399 33 H 6.776996 3.412355 5.102656 4.320809 2.136033 34 H 4.099366 4.781270 5.739735 0.977974 3.249767 35 H 2.845819 2.292977 6.231552 3.357358 4.114141 36 H 2.448618 7.257317 10.605960 6.040882 6.851079 37 H 4.423458 8.746270 11.360542 6.574109 7.303899 38 H 6.770110 10.822113 12.673214 7.979472 8.812672 39 H 7.122448 9.755116 9.735518 5.795001 7.480523 40 H 4.926401 7.377035 7.952439 3.622007 5.632864 41 H 6.561009 4.513734 2.589559 2.251152 3.782916 42 H 8.877527 4.504718 2.597788 5.994120 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444159 44 H 4.150752 2.316426 6.159332 3.361936 2.072204 45 H 3.497295 3.846046 6.772764 2.721189 2.044556 46 H 4.208513 4.651710 5.471318 2.630700 5.189944 47 H 3.463535 4.388896 6.572889 3.945793 5.962633 48 H 4.611346 3.467521 4.882063 3.365633 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445865 0.000000 9 N 9.194536 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975847 0.000000 11 C 2.203544 1.322386 5.676601 11.356864 2.087248 12 C 2.434926 3.603324 3.376461 10.049169 3.473873 13 C 3.297984 4.422662 2.970481 10.011694 4.295825 14 C 4.612091 5.903670 2.477582 10.051329 5.733610 15 C 5.743624 6.945691 3.172184 10.364939 6.792627 16 C 4.717834 6.437470 1.305062 8.894103 5.991329 17 C 6.038627 8.044451 2.306737 7.760530 7.354318 18 C 5.252839 7.378647 1.378670 6.862467 6.560381 19 C 8.261231 10.413703 6.486659 1.163213 9.127054 20 C 5.643491 7.883097 2.462904 5.393121 6.869696 21 C 6.555422 8.807135 3.732659 4.832392 7.736366 22 C 7.280695 9.532488 4.877857 3.510305 8.355125 23 C 7.207160 9.422981 5.089863 2.592214 8.191115 24 C 6.385516 8.562502 4.252123 3.510836 7.373237 25 C 5.552416 7.755028 2.871222 4.833495 6.672528 26 C 4.023508 4.382588 4.427013 11.345343 4.659427 27 C 4.397561 4.502688 5.181886 11.509000 4.787733 28 C 5.483256 5.080328 6.531370 12.821923 5.635109 29 C 6.175868 5.530413 7.208056 13.915194 6.306041 30 C 5.916237 5.428594 6.690524 13.790194 6.208600 31 C 4.909026 4.873724 5.365997 12.571950 5.434527 32 H 2.101061 2.151171 6.370670 9.683605 1.081944 33 H 3.232408 2.149318 6.169885 12.299716 3.147119 34 H 3.262190 5.057400 1.907185 8.163216 4.410047 35 H 5.086769 6.131258 3.322082 10.947800 6.144495 36 H 6.908776 8.932598 3.350793 7.717423 8.207892 37 H 6.922190 9.125003 4.073551 5.635898 8.125586 38 H 8.110480 10.341299 5.835948 3.493214 9.152388 39 H 6.645945 8.713727 4.891963 3.494513 7.515585 40 H 5.142930 7.242551 2.525499 5.647372 6.241395 41 H 4.188996 4.576942 4.923691 10.699250 4.595899 42 H 7.123753 6.257279 8.281068 14.916159 7.131719 43 H 6.713173 6.094321 7.452677 14.704723 6.975814 44 H 3.262789 3.955130 4.085939 10.978857 4.118084 45 H 2.525241 4.187277 2.767058 9.223658 3.752613 46 H 5.647843 6.985393 2.990124 9.638218 6.683630 47 H 6.642787 7.932579 3.470418 10.546431 7.752845 48 H 6.086685 6.954846 4.179220 11.326927 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392958 1.554160 0.000000 14 C 4.798802 2.543842 1.566108 0.000000 15 C 5.901123 3.918873 2.564171 1.534455 0.000000 16 C 5.454547 2.969528 2.522578 1.504342 2.481249 17 C 7.214544 4.789566 4.817715 3.915581 4.672534 18 C 6.681098 4.387798 4.270113 3.670763 4.346682 19 C 10.394386 8.972015 8.927988 8.919927 9.263367 20 C 7.400321 5.369016 5.282777 4.933533 5.478282 21 C 8.386913 6.411891 6.528307 6.146295 6.769056 22 C 9.269067 7.492004 7.594891 7.344594 7.885188 23 C 9.275492 7.683387 7.628972 7.543357 7.934265 24 C 8.393232 6.839689 6.597876 6.599033 6.872938 25 C 7.414735 5.641200 5.342668 5.237062 5.562505 26 C 3.319259 2.518466 1.525002 2.538023 2.997930 27 C 3.752321 3.588021 2.534616 3.622774 3.664305 28 C 4.416455 4.729812 3.809708 4.770107 4.655267 29 C 4.715306 5.090118 4.354552 5.125931 5.093407 30 C 4.372072 4.400200 3.851722 4.424443 4.634113 31 C 3.676123 3.114036 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220232 6.637705 7.643417 33 H 1.081055 2.858693 3.601534 4.874305 5.925451 34 H 4.414311 2.665911 1.923666 2.470373 3.065771 35 H 4.906057 2.736167 2.168898 1.093365 2.154236 36 H 8.131681 5.747483 5.877007 4.951738 5.671657 37 H 8.625746 6.564937 6.820665 6.312886 7.046770 38 H 10.104151 8.352757 8.556441 8.275303 8.863561 39 H 8.646145 7.296854 6.939007 7.074727 7.214818 40 H 6.869364 5.155163 4.627044 4.613649 4.791249 41 H 4.047403 3.828739 2.726234 3.862669 3.817598 42 H 5.547995 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081064 4.701135 5.099706 5.346496 44 H 2.717132 1.091095 2.189655 2.811249 4.223398 45 H 3.299504 1.091278 2.177370 2.732914 4.179014 46 H 6.091414 4.227343 2.788597 2.170440 1.092467 47 H 6.849730 4.710553 3.515003 2.171265 1.092978 48 H 5.882968 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327704 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161937 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756128 10.290413 6.763002 27 C 4.872033 7.236119 6.550272 10.519525 7.365492 28 C 6.126821 8.529474 7.903286 11.853607 8.745247 29 C 6.579276 8.992566 8.553383 12.907199 9.546562 30 C 5.875450 8.224458 7.967937 12.730877 9.097430 31 C 4.534345 6.862828 6.616151 11.491683 7.770011 32 H 6.777559 7.956518 7.074047 8.928449 7.173716 33 H 5.731541 7.623337 7.225603 11.307136 8.092890 34 H 2.423351 4.173126 3.158016 7.099948 3.772029 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583050 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883546 4.634032 2.675958 3.408617 40 H 3.784489 4.035279 2.687839 4.592437 2.152616 41 H 4.888033 7.130786 6.269198 9.752757 6.897551 42 H 7.643361 10.059196 9.629631 13.924178 10.616589 43 H 6.521823 8.787494 8.671942 13.627235 9.876278 44 H 3.379877 5.139681 5.008895 9.885330 6.130762 45 H 2.556635 3.927242 3.540243 8.132808 4.485809 46 H 2.766988 4.796139 4.187587 8.573783 5.083943 47 H 2.690421 4.482096 4.395360 9.435869 5.582054 48 H 3.436362 5.706848 5.403193 10.241516 6.526177 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036390 9.077339 9.031116 7.922403 6.712253 27 C 8.698116 9.605303 9.359051 8.136745 7.052748 28 C 10.081365 10.988522 10.717460 9.472968 8.413603 29 C 10.846732 11.853568 11.708565 10.518377 9.377578 30 C 10.332320 11.439313 11.457323 10.361689 9.131652 31 C 8.978971 10.109968 10.189792 9.146839 7.884966 32 H 7.949493 8.401467 8.133991 7.370535 6.859981 33 H 9.105767 10.072956 10.137839 9.239496 8.180897 34 H 5.103125 5.998759 5.846271 4.729831 3.535635 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247581 9.040139 8.662792 7.388719 6.406048 42 H 11.923797 12.919529 12.745448 11.534553 10.415749 43 H 11.065130 12.224321 12.325076 11.274991 10.012238 44 H 7.095248 8.253984 8.567301 7.791119 6.554751 45 H 5.426154 6.526784 6.825706 6.107308 4.917477 46 H 6.440698 7.428289 7.307527 6.150618 4.920043 47 H 6.779502 7.936296 8.091812 7.127121 5.814762 48 H 7.831956 8.934994 8.935008 7.822211 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385690 32 H 5.627561 5.616161 6.435956 7.197624 7.207246 33 H 3.174629 3.708408 4.122293 4.110054 3.623824 34 H 3.195849 3.611659 4.996595 5.879351 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302182 8.312431 9.600723 10.033391 9.220717 37 H 8.340707 9.143854 10.514478 11.166424 10.527521 38 H 10.055662 10.629294 12.014880 12.850662 12.390297 39 H 8.144551 8.173861 9.455363 10.592948 10.578262 40 H 5.893368 6.117204 7.455055 8.467708 8.313710 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745764 3.997080 4.937865 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142570 5.438083 46 H 3.324187 3.653417 4.731927 5.436435 5.219760 47 H 4.007321 4.726408 5.637009 5.956929 5.402374 48 H 2.666401 3.192204 3.926326 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471492 0.000000 33 H 3.117148 4.163198 0.000000 34 H 4.434949 5.041099 4.991194 0.000000 35 H 2.835412 7.123696 4.775358 3.474570 0.000000 36 H 7.860995 8.761256 8.544438 5.215894 5.207855 37 H 9.150443 8.404858 9.278446 5.631470 6.818161 38 H 11.044716 9.156555 10.911013 7.022242 8.942657 39 H 9.441078 7.424477 9.518375 5.019109 8.084069 40 H 7.126765 6.495591 7.597887 2.752075 5.630502 41 H 3.369655 5.280513 4.270798 3.172620 4.523839 42 H 3.390749 7.978797 4.877134 6.933499 6.066686 43 H 2.136509 7.995330 4.120219 6.556890 4.579166 44 H 2.813193 5.156273 2.673718 3.644921 2.556432 45 H 4.109456 4.603104 3.785191 2.558542 3.022973 46 H 4.246882 7.426936 6.270705 2.645813 3.063032 47 H 4.426062 8.601742 6.839907 3.874002 2.512152 48 H 3.062204 7.887409 5.749575 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207817 8.804036 10.085855 7.324229 5.425744 42 H 11.096140 12.249473 13.922005 11.567509 9.485537 43 H 9.734758 11.177377 13.144218 11.543574 9.235695 44 H 6.030579 7.107205 9.061259 8.306248 6.113479 45 H 4.832616 5.528751 7.345061 6.678519 4.606684 46 H 5.807058 6.876308 8.453205 6.377316 4.041507 47 H 5.372205 6.965019 8.865002 7.545799 5.158455 48 H 6.702995 8.111932 9.924027 8.087214 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494515 6.390542 6.054301 4.766685 4.410543 47 H 4.896102 6.869960 5.981328 4.904934 4.824721 48 H 3.557343 5.128181 4.538686 4.413865 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1655659142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2968 905. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000051 0.000000684 0.000000389 2 9 0.000000316 0.000001090 0.000000598 3 9 -0.000000454 0.000000327 -0.000000135 4 8 -0.000000052 0.000000085 -0.000000389 5 7 0.000000763 -0.000000203 0.000000283 6 7 0.000000672 -0.000000498 0.000000206 7 7 0.000001143 -0.000000506 0.000000304 8 7 -0.000000085 -0.000000014 -0.000000142 9 7 -0.000000437 -0.000002044 -0.000001189 10 6 0.000000940 -0.000000855 0.000000276 11 6 0.000000794 -0.000000175 0.000000568 12 6 0.000000562 0.000000246 0.000000332 13 6 0.000000060 0.000000489 0.000000172 14 6 -0.000000307 0.000000418 0.000000127 15 6 -0.000000615 0.000000891 0.000000024 16 6 -0.000000345 0.000000586 0.000000194 17 6 -0.000000065 0.000000359 0.000000055 18 6 -0.000000089 0.000000003 -0.000000101 19 6 -0.000000268 -0.000001772 -0.000000865 20 6 -0.000000187 -0.000000494 -0.000000379 21 6 -0.000000062 -0.000000597 -0.000000312 22 6 -0.000000157 -0.000001048 -0.000000499 23 6 -0.000000311 -0.000001302 -0.000000768 24 6 -0.000000456 -0.000001099 -0.000000852 25 6 -0.000000421 -0.000000739 -0.000000580 26 6 0.000000041 0.000000475 0.000000298 27 6 -0.000000235 0.000000319 0.000000073 28 6 -0.000000271 0.000000545 0.000000071 29 6 -0.000000117 0.000000894 0.000000348 30 6 0.000000064 0.000001089 0.000000583 31 6 0.000000055 0.000000996 0.000000446 32 1 0.000001054 -0.000001140 0.000000094 33 1 0.000000934 0.000000188 0.000000603 34 1 -0.000000154 -0.000000318 0.000000047 35 1 -0.000000065 0.000000905 0.000000419 36 1 0.000000002 0.000000252 0.000000131 37 1 0.000000131 -0.000000478 -0.000000113 38 1 0.000000013 -0.000001183 -0.000000488 39 1 -0.000000604 -0.000001332 -0.000000961 40 1 -0.000000504 -0.000000595 -0.000000579 41 1 -0.000000326 0.000000015 -0.000000144 42 1 -0.000000156 0.000001033 0.000000369 43 1 0.000000203 0.000001387 0.000000726 44 1 0.000000657 0.000000459 0.000000656 45 1 0.000000564 0.000000066 0.000000327 46 1 -0.000000795 0.000000540 -0.000000237 47 1 -0.000000790 0.000001046 -0.000000014 48 1 -0.000000691 0.000001007 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000055 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -1.05D-11 DEPred=-1.09D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 6.45D-05 DXMaxT set to 7.56D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00267 0.00306 0.00391 0.00582 Eigenvalues --- 0.00797 0.00946 0.01210 0.01363 0.01618 Eigenvalues --- 0.01794 0.01891 0.02044 0.02067 0.02078 Eigenvalues --- 0.02128 0.02137 0.02174 0.02175 0.02181 Eigenvalues --- 0.02187 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02290 0.02414 Eigenvalues --- 0.02484 0.02498 0.03096 0.04558 0.04621 Eigenvalues --- 0.04884 0.05067 0.05403 0.05536 0.05599 Eigenvalues --- 0.05702 0.05937 0.06459 0.06602 0.07016 Eigenvalues --- 0.07419 0.08479 0.08531 0.09745 0.12652 Eigenvalues --- 0.14914 0.15521 0.15767 0.15898 0.15956 Eigenvalues --- 0.15998 0.16000 0.16001 0.16008 0.16009 Eigenvalues --- 0.16015 0.16046 0.16128 0.16825 0.18325 Eigenvalues --- 0.18878 0.19415 0.20679 0.22015 0.22066 Eigenvalues --- 0.22583 0.22900 0.23325 0.23421 0.23933 Eigenvalues --- 0.24171 0.24424 0.24677 0.24943 0.24994 Eigenvalues --- 0.25056 0.25351 0.25771 0.25879 0.27091 Eigenvalues --- 0.27878 0.28858 0.29379 0.29498 0.30810 Eigenvalues --- 0.31870 0.33358 0.34317 0.34461 0.34553 Eigenvalues --- 0.34582 0.34694 0.34762 0.34806 0.35326 Eigenvalues --- 0.35414 0.35453 0.35476 0.35489 0.35492 Eigenvalues --- 0.35671 0.35859 0.35962 0.36339 0.36473 Eigenvalues --- 0.39899 0.39949 0.40952 0.41671 0.42318 Eigenvalues --- 0.42890 0.44014 0.45366 0.45768 0.46573 Eigenvalues --- 0.46739 0.46807 0.47275 0.47463 0.47652 Eigenvalues --- 0.47922 0.48021 0.49297 0.51370 0.52111 Eigenvalues --- 0.52635 0.53985 0.54793 0.57015 0.59248 Eigenvalues --- 0.62728 0.67700 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.85839990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90973514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87230 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15701 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55465 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00001 -0.00001 2.58235 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54388 D17 1.55455 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59162 -0.00000 0.00000 -0.00002 -0.00002 -0.59164 D19 -2.63009 -0.00000 0.00000 -0.00002 -0.00002 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00000 -0.00000 3.04398 D32 -1.12504 0.00000 0.00000 -0.00000 -0.00000 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00000 -0.00000 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00333 0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00000 -0.00000 -1.13853 D37 0.97598 0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09014 0.00000 0.00000 -0.00000 -0.00000 3.09014 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 -0.00000 -0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80737 0.00000 0.00000 0.00000 0.00000 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 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0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.219652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979465 6.699241 2 9 0 -1.993317 10.817170 2.790037 3 9 0 2.391333 9.345236 -0.041475 4 8 0 1.083780 8.428249 4.480558 5 7 0 1.110905 11.214543 5.090709 6 7 0 2.125532 10.941217 5.939050 7 7 0 2.681277 12.651156 4.565561 8 7 0 -0.489327 7.380105 6.492309 9 7 0 3.766283 4.199793 11.972323 10 6 0 3.039745 11.827500 5.584264 11 6 0 1.459763 12.231658 4.281607 12 6 0 -0.109696 10.439042 5.114165 13 6 0 -0.053194 9.196322 4.182571 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369748 7.119392 3.455923 16 6 0 -1.475308 7.895679 5.810244 17 6 0 -2.183650 7.277655 8.054297 18 6 0 -0.864030 7.030402 7.772167 19 6 0 2.981165 4.681843 11.262194 20 6 0 0.123639 6.433671 8.681928 21 6 0 -0.110580 6.362887 10.063664 22 6 0 0.820026 5.787036 10.912855 23 6 0 2.016333 5.273699 10.389927 24 6 0 2.265922 5.345692 9.012288 25 6 0 1.325497 5.920950 8.171946 26 6 0 0.071827 9.645959 2.730735 27 6 0 1.188356 9.284800 1.974631 28 6 0 1.303025 9.709454 0.659612 29 6 0 0.339175 10.493153 0.044166 30 6 0 -0.779364 10.860558 0.785696 31 6 0 -0.891912 10.436118 2.099972 32 1 0 3.997292 11.884484 6.084725 33 1 0 0.801791 12.632169 3.523092 34 1 0 0.898480 7.980576 5.330079 35 1 0 -2.210877 8.979444 4.143990 36 1 0 -2.733846 7.070009 8.960869 37 1 0 -1.020676 6.776268 10.485666 38 1 0 0.630840 5.739756 11.979822 39 1 0 3.190884 4.948681 8.607845 40 1 0 1.514002 5.969813 7.105387 41 1 0 1.960988 8.672030 2.421737 42 1 0 0.462296 10.806135 -0.986513 43 1 0 -1.565888 11.471807 0.357051 44 1 0 -0.941703 11.087868 4.836175 45 1 0 -0.251739 10.115178 6.146552 46 1 0 -0.490047 6.497025 3.635561 47 1 0 -2.265127 6.519468 3.637551 48 1 0 -1.371477 7.427380 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639018 4.246566 4.795763 0.000000 5 N 5.447021 3.884223 5.610091 2.852447 0.000000 6 N 5.938712 5.186192 6.195522 3.086658 1.350503 7 N 7.633032 5.326145 5.677848 4.515768 2.192192 8 N 2.556052 5.270884 7.406097 2.760510 4.384990 9 N 9.349224 12.699490 13.141439 9.011227 10.179113 10 C 7.218955 5.844672 6.183124 4.074172 2.083204 11 C 6.596127 4.018621 5.280937 3.827122 1.345686 12 C 4.088704 3.015390 5.833711 2.422629 1.446312 13 C 4.036805 2.886239 4.882668 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848522 15 C 3.715536 3.808649 5.597491 2.963576 5.059291 16 C 1.737227 4.233804 7.162035 2.932682 4.268616 17 C 1.714637 6.346403 9.526116 4.977105 5.927565 18 C 2.543225 6.358971 8.775468 4.072177 5.347674 19 C 8.188863 11.582968 12.242062 7.976605 9.179393 20 C 3.982864 7.642706 9.471927 4.748865 6.060386 21 C 4.699271 8.734472 10.829027 6.071515 7.054139 22 C 6.073827 9.959785 11.624420 6.958450 7.964912 23 C 6.764675 10.225737 11.204115 6.763245 8.012186 24 C 6.297186 9.316362 9.898621 5.606799 7.152360 25 C 4.981852 7.997027 8.962256 4.468929 6.128800 26 C 5.267968 2.374883 3.627077 2.359819 3.018214 27 C 6.424968 3.624374 2.348508 2.650337 3.666040 28 C 7.595402 4.078187 1.344839 4.035985 4.683676 29 C 7.844068 3.617362 2.352956 4.949731 5.155925 30 C 6.931798 2.343703 3.610226 4.799941 4.715035 31 C 5.611427 1.354431 4.068847 3.688100 3.682625 32 H 8.006687 6.919647 6.823284 4.796610 3.125399 33 H 6.777015 3.412363 5.102618 4.320787 2.136033 34 H 4.099367 4.781272 5.739730 0.977974 3.249763 35 H 2.845820 2.292980 6.231554 3.357359 4.114143 36 H 2.448618 7.257325 10.605957 6.040883 6.851088 37 H 4.423458 8.746293 11.360551 6.574124 7.303936 38 H 6.770109 10.822130 12.673216 7.979481 8.812697 39 H 7.122449 9.755101 9.735488 5.794979 7.480480 40 H 4.926403 7.377018 7.952410 3.621978 5.632814 41 H 6.561007 4.513734 2.589559 2.251148 3.782912 42 H 8.877530 4.504718 2.597788 5.994117 6.125366 43 H 7.374191 2.555516 4.510069 5.769514 5.444164 44 H 4.150767 2.316431 6.159331 3.361936 2.072205 45 H 3.497305 3.846048 6.772763 2.721190 2.044555 46 H 4.208509 4.651708 5.471312 2.630699 5.189940 47 H 3.463529 4.388895 6.572885 3.945793 5.962632 48 H 4.611342 3.467517 4.882060 3.365633 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452539 6.445856 0.000000 9 N 9.194522 11.289946 7.632506 0.000000 10 C 1.321801 1.358184 5.749628 9.975824 0.000000 11 C 2.203544 1.322387 5.676594 11.356848 2.087248 12 C 2.434926 3.603324 3.376462 10.049168 3.473873 13 C 3.297988 4.422656 2.970479 10.011690 4.295826 14 C 4.612092 5.903667 2.477581 10.051328 5.733609 15 C 5.743627 6.945683 3.172184 10.364938 6.792625 16 C 4.717832 6.437468 1.305062 8.894103 5.991326 17 C 6.038626 8.044458 2.306737 7.760532 7.354319 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261218 10.413682 6.486658 1.163213 9.127033 20 C 5.643485 7.883089 2.462904 5.393122 6.869686 21 C 6.555436 8.807152 3.732661 4.832392 7.736380 22 C 7.280705 9.532499 4.877858 3.510305 8.355133 23 C 7.207148 9.422964 5.089863 2.592214 8.191097 24 C 6.385483 8.562458 4.252120 3.510837 7.373193 25 C 5.552383 7.754987 2.871219 4.833496 6.672486 26 C 4.023517 4.382582 4.427011 11.345337 4.659431 27 C 4.397572 4.502675 5.181882 11.508990 4.787737 28 C 5.483267 5.080317 6.531366 12.821912 5.635115 29 C 6.175880 5.530410 7.208053 13.915185 6.306049 30 C 5.916247 5.428596 6.690523 13.790189 6.208609 31 C 4.909034 4.873726 5.365996 12.571946 5.434535 32 H 2.101061 2.151171 6.370659 9.683576 1.081944 33 H 3.232408 2.149318 6.169879 12.299702 3.147119 34 H 3.262192 5.057387 1.907184 8.163211 4.410040 35 H 5.086771 6.131261 3.322081 10.947799 6.144497 36 H 6.908776 8.932608 3.350793 7.717426 8.207894 37 H 6.922221 9.125043 4.073556 5.635898 8.125621 38 H 8.110501 10.341325 5.835951 3.493214 9.152410 39 H 6.645895 8.713660 4.891959 3.494514 7.515520 40 H 5.142875 7.242484 2.525493 5.647372 6.241330 41 H 4.189006 4.576924 4.923685 10.699238 4.595899 42 H 7.123765 6.257276 8.281065 14.916149 7.131728 43 H 6.713183 6.094328 7.452677 14.704719 6.975825 44 H 3.262786 3.955134 4.085943 10.978857 4.118085 45 H 2.525235 4.187278 2.767060 9.223659 3.752610 46 H 5.647846 6.985380 2.990124 9.638217 6.683626 47 H 6.642789 7.932573 3.470418 10.546431 7.752842 48 H 6.086690 6.954838 4.179220 11.326926 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392950 1.554160 0.000000 14 C 4.798799 2.543843 1.566108 0.000000 15 C 5.901114 3.918874 2.564170 1.534455 0.000000 16 C 5.454547 2.969531 2.522578 1.504342 2.481248 17 C 7.214554 4.789575 4.817716 3.915581 4.672530 18 C 6.681099 4.387803 4.270113 3.670762 4.346680 19 C 10.394372 8.972013 8.927985 8.919926 9.263367 20 C 7.400318 5.369020 5.282776 4.933533 5.478280 21 C 8.386933 6.411910 6.528316 6.146298 6.769051 22 C 9.269081 7.492019 7.594898 7.344595 7.885184 23 C 9.275480 7.683387 7.628970 7.543356 7.934264 24 C 8.393197 6.839674 6.597864 6.599029 6.872940 25 C 7.414702 5.641184 5.342655 5.237058 5.562507 26 C 3.319249 2.518466 1.525002 2.538022 2.997928 27 C 3.752303 3.588020 2.534615 3.622773 3.664302 28 C 4.416438 4.729811 3.809707 4.770106 4.655264 29 C 4.715297 5.090118 4.354551 5.125931 5.093404 30 C 4.372070 4.400201 3.851722 4.424443 4.634111 31 C 3.676122 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637705 7.643416 33 H 1.081055 2.858693 3.601521 4.874300 5.925437 34 H 4.414298 2.665913 1.923667 2.470374 3.065772 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131695 5.747493 5.877009 4.951738 5.671652 37 H 8.625788 6.564970 6.820682 6.312892 7.046764 38 H 10.104179 8.352780 8.556453 8.275306 8.863555 39 H 8.646090 7.296827 6.938987 7.074721 7.214822 40 H 6.869307 5.155130 4.627020 4.613642 4.791256 41 H 4.047381 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138420 5.438442 6.176502 6.056706 43 H 5.013389 5.081066 4.701136 5.099707 5.346494 44 H 2.717138 1.091095 2.189656 2.811253 4.223401 45 H 3.299507 1.091278 2.177370 2.732914 4.179015 46 H 6.091400 4.227344 2.788596 2.170440 1.092467 47 H 6.849724 4.710554 3.515002 2.171264 1.092978 48 H 5.882958 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327703 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944584 3.764671 2.452416 2.425327 25 C 4.161934 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872031 7.236118 6.550269 10.519515 7.365487 28 C 6.126819 8.529473 7.903282 11.853597 8.745242 29 C 6.579276 8.992567 8.553381 12.907191 9.546558 30 C 5.875451 8.224462 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616152 11.491680 7.770011 32 H 6.777555 7.956515 7.074038 8.928423 7.173702 33 H 5.731542 7.623352 7.225606 11.307124 8.092889 34 H 2.423351 4.173127 3.158016 7.099944 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829011 2.741433 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883549 4.634032 2.675958 3.408617 40 H 3.784485 4.035283 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269192 9.752745 6.897543 42 H 7.643361 10.059197 9.629629 13.924169 10.616585 43 H 6.521826 8.787499 8.671944 13.627232 9.876279 44 H 3.379883 5.139695 5.008903 9.885331 6.130768 45 H 2.556638 3.927252 3.540249 8.132809 4.485814 46 H 2.766988 4.796135 4.187584 8.573782 5.083940 47 H 2.690421 4.482090 4.395358 9.435869 5.582052 48 H 3.436362 5.706845 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031112 7.922389 6.712239 27 C 8.698119 9.605304 9.359043 8.136727 7.052730 28 C 10.081368 10.988523 10.717451 9.472949 8.413585 29 C 10.846738 11.853571 11.708558 10.518361 9.377562 30 C 10.332328 11.439319 11.457319 10.361675 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949503 8.401472 8.133968 7.370486 6.859935 33 H 9.105789 10.072972 10.137830 9.239464 8.180866 34 H 5.103131 5.998764 5.846267 4.729818 3.535620 35 H 6.804422 8.074365 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291969 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247581 9.040137 8.662781 7.388699 6.406028 42 H 11.923802 12.919531 12.745441 11.534536 10.415734 43 H 11.065140 12.224328 12.325074 11.274980 10.012228 44 H 7.095270 8.254002 8.567304 7.791107 6.554739 45 H 5.426176 6.526801 6.825709 6.107295 4.917463 46 H 6.440691 7.428283 7.307526 6.150620 4.920046 47 H 6.779493 7.936288 8.091812 7.127128 5.814769 48 H 7.831952 8.934990 8.935006 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627568 5.616169 6.435967 7.197637 7.207258 33 H 3.174607 3.708375 4.122259 4.110028 3.623809 34 H 3.195848 3.611656 4.996592 5.879348 5.635678 35 H 2.766274 4.044026 5.002131 5.059905 4.106818 36 H 7.302184 8.312430 9.600721 10.033392 9.220721 37 H 8.340723 9.143866 10.514490 11.166439 10.527539 38 H 10.055672 10.629300 12.014886 12.850671 12.390308 39 H 8.144529 8.173835 9.455336 10.592923 10.578240 40 H 5.893343 6.117175 7.455027 8.467683 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463043 4.490916 5.717378 6.142569 5.438084 46 H 3.324184 3.653411 4.731921 5.436429 5.219756 47 H 4.007320 4.726405 5.637006 5.956927 5.402372 48 H 2.666399 3.192202 3.926324 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471502 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041093 4.991179 0.000000 35 H 2.835415 7.123697 4.775362 3.474571 0.000000 36 H 7.861000 8.761255 8.544458 5.215895 5.207855 37 H 9.150462 8.404889 9.278491 5.631483 6.818168 38 H 11.044729 9.156574 10.911043 7.022250 8.942662 39 H 9.441059 7.424405 9.518322 5.019089 8.084063 40 H 7.126744 6.495522 7.597833 2.752045 5.630495 41 H 3.369655 5.280518 4.270764 3.172615 4.523839 42 H 3.390749 7.978811 4.877109 6.933496 6.066689 43 H 2.136509 7.995343 4.120214 6.556890 4.579169 44 H 2.813195 5.156272 2.673728 3.644924 2.556437 45 H 4.109457 4.603099 3.785196 2.558545 3.022973 46 H 4.246879 7.426933 6.270685 2.645813 3.063032 47 H 4.426061 8.601741 6.839898 3.874002 2.512152 48 H 3.062201 7.887411 5.749558 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302942 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324200 5.425712 42 H 11.096142 12.249487 13.922013 11.567483 9.485511 43 H 9.734764 11.177397 13.144232 11.543555 9.235675 44 H 6.030594 7.107242 9.061285 8.306225 6.113452 45 H 4.832627 5.528788 7.345087 6.678496 4.606653 46 H 5.807052 6.876299 8.453197 6.377322 4.041517 47 H 5.372197 6.965004 8.864991 7.545810 5.158471 48 H 6.702990 8.111928 9.924022 8.087215 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766687 4.410544 47 H 4.896099 6.869958 5.981327 4.904939 4.824722 48 H 3.557342 5.128177 4.538682 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660168132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2296 2094. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 0.000000727 0.000000378 2 9 0.000000383 0.000001079 0.000000691 3 9 -0.000000462 0.000000353 -0.000000132 4 8 -0.000000117 -0.000000066 -0.000000121 5 7 0.000000554 -0.000000089 0.000000288 6 7 0.000001003 -0.000000707 0.000000391 7 7 0.000000901 -0.000000624 0.000000407 8 7 -0.000000149 0.000000100 -0.000000095 9 7 -0.000000450 -0.000002056 -0.000001182 10 6 0.000000857 -0.000000721 0.000000098 11 6 0.000001159 0.000000068 0.000000434 12 6 0.000000469 -0.000000010 0.000000315 13 6 0.000000177 0.000000390 0.000000174 14 6 -0.000000158 0.000000538 0.000000265 15 6 -0.000000658 0.000000823 -0.000000020 16 6 -0.000000366 0.000000505 -0.000000039 17 6 -0.000000026 0.000000347 0.000000016 18 6 -0.000000212 -0.000000208 0.000000161 19 6 -0.000000236 -0.000001771 -0.000000875 20 6 -0.000000184 -0.000000430 -0.000000302 21 6 -0.000000052 -0.000000639 -0.000000389 22 6 -0.000000079 -0.000001018 -0.000000519 23 6 -0.000000403 -0.000001263 -0.000000762 24 6 -0.000000497 -0.000001143 -0.000000869 25 6 -0.000000358 -0.000000745 -0.000000527 26 6 -0.000000023 0.000000548 0.000000137 27 6 -0.000000132 0.000000332 -0.000000078 28 6 -0.000000302 0.000000508 0.000000118 29 6 -0.000000084 0.000000911 0.000000300 30 6 0.000000097 0.000001099 0.000000505 31 6 -0.000000027 0.000000958 0.000000490 32 1 0.000000991 -0.000001155 0.000000097 33 1 0.000000921 0.000000185 0.000000662 34 1 -0.000000270 -0.000000128 -0.000000060 35 1 0.000000003 0.000000991 0.000000373 36 1 0.000000060 0.000000276 0.000000151 37 1 0.000000149 -0.000000435 -0.000000118 38 1 0.000000043 -0.000001166 -0.000000487 39 1 -0.000000614 -0.000001366 -0.000000941 40 1 -0.000000528 -0.000000646 -0.000000576 41 1 -0.000000387 0.000000081 -0.000000181 42 1 -0.000000157 0.000001040 0.000000365 43 1 0.000000184 0.000001398 0.000000729 44 1 0.000000626 0.000000480 0.000000568 45 1 0.000000523 0.000000072 0.000000397 46 1 -0.000000804 0.000000551 -0.000000240 47 1 -0.000000795 0.000001033 -0.000000021 48 1 -0.000000697 0.000000991 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000613 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 0.000000056 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= 4.87D-11 DEPred=-8.22D-12 R=-5.92D+00 Trust test=-5.92D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00271 0.00304 0.00393 0.00542 Eigenvalues --- 0.00804 0.00948 0.01239 0.01344 0.01620 Eigenvalues --- 0.01794 0.01893 0.02045 0.02067 0.02079 Eigenvalues --- 0.02128 0.02138 0.02173 0.02176 0.02182 Eigenvalues --- 0.02187 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02292 0.02417 Eigenvalues --- 0.02484 0.02498 0.03087 0.04583 0.04615 Eigenvalues --- 0.04891 0.05066 0.05386 0.05536 0.05596 Eigenvalues --- 0.05664 0.05952 0.06534 0.06605 0.07009 Eigenvalues --- 0.07423 0.08499 0.08532 0.09757 0.12641 Eigenvalues --- 0.14878 0.15532 0.15777 0.15914 0.15962 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16016 0.16048 0.16122 0.16823 0.18375 Eigenvalues --- 0.18944 0.19505 0.20692 0.22029 0.22135 Eigenvalues --- 0.22673 0.22897 0.23312 0.23418 0.23927 Eigenvalues --- 0.24187 0.24410 0.24683 0.24940 0.24991 Eigenvalues --- 0.25059 0.25369 0.25773 0.25910 0.27042 Eigenvalues --- 0.27863 0.28879 0.29368 0.29451 0.30810 Eigenvalues --- 0.31921 0.33377 0.34350 0.34461 0.34552 Eigenvalues --- 0.34604 0.34707 0.34772 0.34808 0.35326 Eigenvalues --- 0.35414 0.35454 0.35481 0.35489 0.35492 Eigenvalues --- 0.35671 0.35858 0.35962 0.36360 0.36540 Eigenvalues --- 0.39856 0.39977 0.40966 0.41678 0.42322 Eigenvalues --- 0.42879 0.44041 0.45364 0.45759 0.46566 Eigenvalues --- 0.46736 0.46810 0.47313 0.47450 0.47667 Eigenvalues --- 0.47926 0.48025 0.49111 0.51401 0.52167 Eigenvalues --- 0.52677 0.53933 0.54867 0.56982 0.59219 Eigenvalues --- 0.62611 0.67790 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.94562467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89142790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 -0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 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2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 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 0.000028 0.000004 NO Predicted change in Energy=-1.397498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979476 6.699241 2 9 0 -1.993316 10.817162 2.790037 3 9 0 2.391342 9.345253 -0.041474 4 8 0 1.083786 8.428248 4.480558 5 7 0 1.110895 11.214547 5.090709 6 7 0 2.125533 10.941221 5.939038 7 7 0 2.681247 12.651186 4.565569 8 7 0 -0.489324 7.380095 6.492305 9 7 0 3.766271 4.199772 11.972325 10 6 0 3.039733 11.827520 5.584258 11 6 0 1.459735 12.231678 4.281619 12 6 0 -0.109699 10.439035 5.114165 13 6 0 -0.053189 9.196318 4.182569 14 6 0 -1.352521 8.344507 4.379675 15 6 0 -1.369735 7.119382 3.455919 16 6 0 -1.475303 7.895673 5.810240 17 6 0 -2.183643 7.277667 8.054299 18 6 0 -0.864026 7.030402 7.772166 19 6 0 2.981157 4.681827 11.262196 20 6 0 0.123641 6.433669 8.681928 21 6 0 -0.110559 6.362928 10.063670 22 6 0 0.820044 5.787073 10.912861 23 6 0 2.016328 5.273688 10.389928 24 6 0 2.265898 5.345638 9.012283 25 6 0 1.325477 5.920901 8.171941 26 6 0 0.071832 9.645958 2.730734 27 6 0 1.188363 9.284806 1.974630 28 6 0 1.303032 9.709464 0.659613 29 6 0 0.339179 10.493160 0.044168 30 6 0 -0.779362 10.860559 0.785698 31 6 0 -0.891910 10.436115 2.099972 32 1 0 3.997282 11.884507 6.084711 33 1 0 0.801753 12.632193 3.523115 34 1 0 0.898484 7.980573 5.330078 35 1 0 -2.210871 8.979433 4.143983 36 1 0 -2.733837 7.070029 8.960874 37 1 0 -1.020637 6.776348 10.485674 38 1 0 0.630873 5.739827 11.979833 39 1 0 3.190842 4.948589 8.607837 40 1 0 1.513966 5.969731 7.105377 41 1 0 1.960998 8.672039 2.421736 42 1 0 0.462300 10.806145 -0.986510 43 1 0 -1.565888 11.471806 0.357053 44 1 0 -0.941711 11.087855 4.836178 45 1 0 -0.251738 10.115169 6.146553 46 1 0 -0.490033 6.497017 3.635560 47 1 0 -2.265113 6.519456 3.637546 48 1 0 -1.371461 7.427369 2.407521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927416 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795766 0.000000 5 N 5.447004 3.884216 5.610090 2.852452 0.000000 6 N 5.938703 5.186185 6.195506 3.086654 1.350503 7 N 7.633013 5.326134 5.677859 4.515785 2.192192 8 N 2.556052 5.270884 7.406102 2.760512 4.384997 9 N 9.349223 12.699492 13.141452 9.011232 10.179132 10 C 7.218943 5.844662 6.183115 4.074178 2.083204 11 C 6.596105 4.018611 5.280954 3.827139 1.345687 12 C 4.088686 3.015388 5.833711 2.422628 1.446312 13 C 4.036799 2.886239 4.882669 1.404080 2.500612 14 C 2.848728 3.008586 5.879163 2.439832 3.848522 15 C 3.715546 3.808652 5.597496 2.963575 5.059292 16 C 1.737227 4.233800 7.162038 2.932682 4.268615 17 C 1.714637 6.346393 9.526119 4.977103 5.927552 18 C 2.543225 6.358966 8.775473 4.072177 5.347672 19 C 8.188862 11.582970 12.242074 7.976610 9.179410 20 C 3.982864 7.642702 9.471934 4.748867 6.060390 21 C 4.699271 8.734455 10.829021 6.071503 7.054112 22 C 6.073827 9.959772 11.624418 6.958440 7.964893 23 C 6.764674 10.225737 11.204125 6.763249 8.012199 24 C 6.297184 9.316374 9.898645 5.606818 7.152403 25 C 4.981851 7.997040 8.962278 4.468950 6.128844 26 C 5.267963 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650340 3.666040 28 C 7.595400 4.078187 1.344839 4.035988 4.683674 29 C 7.844064 3.617362 2.352956 4.949733 5.155922 30 C 6.931791 2.343703 3.610226 4.799943 4.715030 31 C 5.611419 1.354431 4.068847 3.688101 3.682621 32 H 8.006679 6.919637 6.823269 4.796613 3.125399 33 H 6.776987 3.412353 5.102653 4.320809 2.136033 34 H 4.099364 4.781271 5.739734 0.977974 3.249770 35 H 2.845819 2.292978 6.231552 3.357358 4.114141 36 H 2.448619 7.257314 10.605959 6.040880 6.851071 37 H 4.423459 8.746263 11.360534 6.574100 7.303882 38 H 6.770110 10.822109 12.673206 7.979465 8.812662 39 H 7.122447 9.755124 9.735524 5.795010 7.480548 40 H 4.926399 7.377044 7.952447 3.622021 5.632890 41 H 6.561008 4.513734 2.589559 2.251152 3.782914 42 H 8.877526 4.504718 2.597788 5.994120 6.125362 43 H 7.374182 2.555516 4.510069 5.769515 5.444158 44 H 4.150741 2.316428 6.159334 3.361936 2.072204 45 H 3.497287 3.846048 6.772763 2.721188 2.044555 46 H 4.208519 4.651711 5.471321 2.630699 5.189944 47 H 3.463544 4.388897 6.572890 3.945792 5.962633 48 H 4.611351 3.467523 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452550 6.445869 0.000000 9 N 9.194547 11.289982 7.632506 0.000000 10 C 1.321801 1.358184 5.749642 9.975861 0.000000 11 C 2.203545 1.322386 5.676604 11.356874 2.087248 12 C 2.434926 3.603324 3.376463 10.049174 3.473873 13 C 3.297984 4.422662 2.970481 10.011695 4.295826 14 C 4.612092 5.903670 2.477581 10.051328 5.733611 15 C 5.743625 6.945691 3.172181 10.364933 6.792627 16 C 4.717835 6.437470 1.305063 8.894103 5.991330 17 C 6.038621 8.044445 2.306737 7.760530 7.354313 18 C 5.252839 7.378647 1.378670 6.862467 6.560382 19 C 8.261241 10.413714 6.486659 1.163213 9.127067 20 C 5.643495 7.883101 2.462904 5.393121 6.869700 21 C 6.555414 8.807127 3.732658 4.832392 7.736358 22 C 7.280691 9.532484 4.877856 3.510305 8.355120 23 C 7.207168 9.422991 5.089863 2.592214 8.191126 24 C 6.385537 8.562524 4.252123 3.510837 7.373261 25 C 5.552437 7.755048 2.871223 4.833496 6.672550 26 C 4.023507 4.382586 4.427013 11.345344 4.659425 27 C 4.397559 4.502686 5.181886 11.508999 4.787731 28 C 5.483253 5.080324 6.531370 12.821922 5.635106 29 C 6.175866 5.530409 7.208056 13.915194 6.306037 30 C 5.916236 5.428590 6.690525 13.790195 6.208597 31 C 4.909025 4.873721 5.365997 12.571951 5.434525 32 H 2.101061 2.151171 6.370675 9.683621 1.081944 33 H 3.232408 2.149318 6.169887 12.299724 3.147119 34 H 3.262195 5.057404 1.907186 8.163217 4.410051 35 H 5.086771 6.131258 3.322082 10.947800 6.144496 36 H 6.908769 8.932589 3.350793 7.717423 8.207884 37 H 6.922171 9.124983 4.073549 5.635899 8.125566 38 H 8.110468 10.341287 5.835947 3.493214 9.152376 39 H 6.645977 8.713760 4.891964 3.494513 7.515621 40 H 5.142963 7.242583 2.525501 5.647372 6.241431 41 H 4.188995 4.576941 4.923691 10.699249 4.595897 42 H 7.123750 6.257274 8.281068 14.916159 7.131715 43 H 6.713171 6.094317 7.452678 14.704725 6.975811 44 H 3.262788 3.955130 4.085939 10.978860 4.118084 45 H 2.525240 4.187277 2.767060 9.223661 3.752612 46 H 5.647844 6.985393 2.990120 9.638210 6.683631 47 H 6.642789 7.932579 3.470414 10.546424 7.752845 48 H 6.086685 6.954845 4.179217 11.326921 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392958 1.554159 0.000000 14 C 4.798802 2.543842 1.566108 0.000000 15 C 5.901123 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969526 2.522577 1.504342 2.481249 17 C 7.214537 4.789559 4.817712 3.915581 4.672537 18 C 6.681097 4.387796 4.270112 3.670762 4.346682 19 C 10.394395 8.972018 8.927989 8.919926 9.263362 20 C 7.400323 5.369016 5.282777 4.933533 5.478279 21 C 8.386905 6.411883 6.528302 6.146294 6.769055 22 C 9.269063 7.491999 7.594888 7.344592 7.885186 23 C 9.275498 7.683389 7.628973 7.543356 7.934260 24 C 8.393250 6.839699 6.597881 6.599033 6.872930 25 C 7.414752 5.641210 5.342673 5.237062 5.562497 26 C 3.319257 2.518466 1.525002 2.538023 2.997931 27 C 3.752319 3.588021 2.534616 3.622774 3.664306 28 C 4.416452 4.729812 3.809708 4.770107 4.655269 29 C 4.715303 5.090118 4.354552 5.125932 5.093409 30 C 4.372069 4.400201 3.851722 4.424443 4.634115 31 C 3.676121 3.114037 2.564714 3.127943 3.614917 32 H 3.132222 4.460790 5.220233 6.637707 7.643418 33 H 1.081055 2.858693 3.601533 4.874304 5.925450 34 H 4.414313 2.665912 1.923666 2.470372 3.065768 35 H 4.906057 2.736169 2.168898 1.093365 2.154236 36 H 8.131673 5.747475 5.877004 4.951739 5.671661 37 H 8.625728 6.564921 6.820656 6.312884 7.046772 38 H 10.104140 8.352747 8.556436 8.275301 8.863560 39 H 8.646172 7.296870 6.939015 7.074727 7.214808 40 H 6.869391 5.155181 4.627056 4.613650 4.791239 41 H 4.047402 3.828739 2.726234 3.862669 3.817599 42 H 5.547991 6.138420 5.438442 6.176502 6.056712 43 H 5.013384 5.081065 4.701136 5.099706 5.346498 44 H 2.717133 1.091095 2.189655 2.811249 4.223398 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091414 4.227343 2.788597 2.170440 1.092467 47 H 6.849730 4.710553 3.515003 2.171264 1.092978 48 H 5.882967 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944581 3.764671 2.452416 2.425327 25 C 4.161937 3.764116 2.486913 3.718368 1.402650 26 C 3.865292 6.247905 5.756127 10.290413 6.763002 27 C 4.872033 7.236118 6.550272 10.519524 7.365491 28 C 6.126821 8.529473 7.903285 11.853607 8.745246 29 C 6.579276 8.992565 8.553382 12.907199 9.546561 30 C 5.875450 8.224457 7.967936 12.730878 9.097430 31 C 4.534345 6.862826 6.616150 11.491685 7.770011 32 H 6.777560 7.956512 7.074049 8.928464 7.173721 33 H 5.731539 7.623330 7.225601 11.307143 8.092891 34 H 2.423351 4.173124 3.158016 7.099949 3.772028 35 H 2.119436 4.264660 4.333177 9.802833 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741439 2.729871 4.583051 2.163400 38 H 6.866405 5.069148 4.648093 2.675481 3.408060 39 H 6.187468 5.883544 4.634031 2.675958 3.408617 40 H 3.784490 4.035277 2.687839 4.592438 2.152616 41 H 4.888033 7.130785 6.269197 9.752756 6.897550 42 H 7.643361 10.059195 9.629631 13.924177 10.616588 43 H 6.521823 8.787492 8.671942 13.627236 9.876279 44 H 3.379874 5.139673 5.008891 9.885333 6.130760 45 H 2.556634 3.927234 3.540240 8.132811 4.485809 46 H 2.766988 4.796142 4.187586 8.573776 5.083939 47 H 2.690422 4.482101 4.395360 9.435863 5.582052 48 H 3.436362 5.706851 5.403192 10.241511 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077336 9.031116 7.922407 6.712258 27 C 8.698111 9.605299 9.359050 8.136749 7.052752 28 C 10.081360 10.988518 10.717459 9.472971 8.413607 29 C 10.846728 11.853564 11.708564 10.518380 9.377581 30 C 10.332316 11.439310 11.457323 10.361693 9.131657 31 C 8.978967 10.109965 10.189792 9.146844 7.884971 32 H 7.949485 8.401463 8.134003 7.370562 6.860005 33 H 9.105759 10.072951 10.137845 9.239511 8.180911 34 H 5.103120 5.998756 5.846271 4.729835 3.535641 35 H 6.804418 8.074362 8.403189 7.546276 6.171290 36 H 2.932190 4.252799 5.275709 5.289000 4.291962 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040134 8.662790 7.388723 6.406052 42 H 11.923792 12.919524 12.745448 11.534556 10.415753 43 H 11.065126 12.224318 12.325077 11.274996 10.012243 44 H 7.095240 8.253978 8.567303 7.791128 6.554759 45 H 5.426145 6.526778 6.825708 6.107317 4.917487 46 H 6.440696 7.428286 7.307521 6.150608 4.920034 47 H 6.779504 7.936296 8.091807 7.127111 5.814752 48 H 7.831955 8.934991 8.935002 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446008 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627560 5.616159 6.435953 7.197620 7.207243 33 H 3.174626 3.708406 4.122290 4.110050 3.623820 34 H 3.195849 3.611659 4.996595 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302180 8.312430 9.600722 10.033389 9.220715 37 H 8.340698 9.143846 10.514470 11.166416 10.527513 38 H 10.055656 10.629287 12.014873 12.850656 12.390291 39 H 8.144559 8.173869 9.455370 10.592954 10.578269 40 H 5.893377 6.117213 7.455063 8.467716 8.313717 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745766 3.997081 4.937866 4.995768 4.060100 45 H 3.463044 4.490916 5.717378 6.142570 5.438084 46 H 3.324188 3.653419 4.731929 5.436437 5.219763 47 H 4.007322 4.726409 5.637010 5.956931 5.402376 48 H 2.666402 3.192204 3.926328 4.232116 3.842875 31 32 33 34 35 31 C 0.000000 32 H 6.471490 0.000000 33 H 3.117145 4.163198 0.000000 34 H 4.434949 5.041104 4.991196 0.000000 35 H 2.835412 7.123697 4.775357 3.474569 0.000000 36 H 7.860993 8.761249 8.544429 5.215892 5.207855 37 H 9.150435 8.404837 9.278429 5.631462 6.818159 38 H 11.044711 9.156542 10.911002 7.022236 8.942656 39 H 9.441086 7.424519 9.518398 5.019117 8.084071 40 H 7.126774 6.495629 7.597910 2.752089 5.630504 41 H 3.369655 5.280511 4.270797 3.172619 4.523839 42 H 3.390749 7.978793 4.877131 6.933498 6.066686 43 H 2.136509 7.995327 4.120215 6.556890 4.579166 44 H 2.813195 5.156272 2.673720 3.644922 2.556432 45 H 4.109458 4.603103 3.785191 2.558542 3.022976 46 H 4.246884 7.426937 6.270704 2.645809 3.063032 47 H 4.426063 8.601743 6.839905 3.874000 2.512152 48 H 3.062206 7.887409 5.749574 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712199 2.456496 0.000000 39 H 6.302933 4.960194 4.306954 0.000000 40 H 4.764174 4.301308 4.959136 2.472252 0.000000 41 H 8.207816 8.804027 10.085847 7.324237 5.425753 42 H 11.096139 12.249465 13.921999 11.567515 9.485544 43 H 9.734756 11.177369 13.144213 11.543581 9.235703 44 H 6.030569 7.107189 9.061249 8.306263 6.113494 45 H 4.832608 5.528735 7.345051 6.678534 4.606702 46 H 5.807061 6.876309 8.453203 6.377304 4.041494 47 H 5.372212 6.965025 8.865005 7.545784 5.158439 48 H 6.702999 8.111933 9.924026 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482345 5.996191 4.538675 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494516 6.390545 6.054304 4.766685 4.410542 47 H 4.896103 6.869962 5.981330 4.904934 4.824722 48 H 3.557343 5.128183 4.538688 4.413866 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1655863104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2613 448. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000013 0.000000674 0.000000415 2 9 0.000000328 0.000001090 0.000000641 3 9 -0.000000433 0.000000320 -0.000000146 4 8 -0.000000064 0.000000009 -0.000000354 5 7 0.000000706 -0.000000228 0.000000375 6 7 0.000000628 -0.000000454 0.000000114 7 7 0.000001243 -0.000000488 0.000000334 8 7 -0.000000121 -0.000000028 -0.000000188 9 7 -0.000000458 -0.000002037 -0.000001202 10 6 0.000000962 -0.000000848 0.000000280 11 6 0.000000725 -0.000000271 0.000000582 12 6 0.000000622 0.000000275 0.000000315 13 6 0.000000030 0.000000505 0.000000157 14 6 -0.000000271 0.000000440 0.000000111 15 6 -0.000000622 0.000000912 0.000000026 16 6 -0.000000206 0.000000545 0.000000282 17 6 -0.000000102 0.000000337 0.000000057 18 6 -0.000000077 0.000000069 -0.000000147 19 6 -0.000000292 -0.000001744 -0.000000905 20 6 -0.000000170 -0.000000503 -0.000000391 21 6 -0.000000047 -0.000000608 -0.000000300 22 6 -0.000000111 -0.000001079 -0.000000515 23 6 -0.000000319 -0.000001303 -0.000000751 24 6 -0.000000459 -0.000001097 -0.000000795 25 6 -0.000000437 -0.000000731 -0.000000582 26 6 -0.000000013 0.000000500 0.000000276 27 6 -0.000000245 0.000000318 0.000000088 28 6 -0.000000315 0.000000567 0.000000048 29 6 -0.000000101 0.000000894 0.000000345 30 6 0.000000078 0.000001075 0.000000601 31 6 0.000000097 0.000000939 0.000000430 32 1 0.000001061 -0.000001135 0.000000102 33 1 0.000000917 0.000000219 0.000000582 34 1 -0.000000143 -0.000000305 0.000000044 35 1 -0.000000063 0.000000928 0.000000403 36 1 -0.000000010 0.000000251 0.000000138 37 1 0.000000119 -0.000000483 -0.000000107 38 1 0.000000011 -0.000001188 -0.000000498 39 1 -0.000000604 -0.000001323 -0.000000959 40 1 -0.000000497 -0.000000589 -0.000000575 41 1 -0.000000329 0.000000018 -0.000000150 42 1 -0.000000160 0.000001033 0.000000372 43 1 0.000000201 0.000001387 0.000000726 44 1 0.000000654 0.000000474 0.000000636 45 1 0.000000550 0.000000067 0.000000308 46 1 -0.000000795 0.000000545 -0.000000232 47 1 -0.000000790 0.000001045 -0.000000012 48 1 -0.000000689 0.000001006 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000057 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -2.41D-11 DEPred=-1.40D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00263 0.00306 0.00392 0.00559 Eigenvalues --- 0.00796 0.00942 0.01199 0.01369 0.01618 Eigenvalues --- 0.01795 0.01891 0.02044 0.02067 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02176 0.02182 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02293 0.02410 Eigenvalues --- 0.02484 0.02498 0.03086 0.04570 0.04625 Eigenvalues --- 0.04863 0.05067 0.05402 0.05537 0.05594 Eigenvalues --- 0.05707 0.05946 0.06483 0.06609 0.07030 Eigenvalues --- 0.07432 0.08485 0.08531 0.09751 0.12643 Eigenvalues --- 0.14924 0.15511 0.15770 0.15908 0.15957 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16017 0.16050 0.16126 0.16832 0.18336 Eigenvalues --- 0.18849 0.19462 0.20657 0.22018 0.22064 Eigenvalues --- 0.22583 0.22899 0.23328 0.23420 0.23928 Eigenvalues --- 0.24187 0.24421 0.24691 0.24938 0.24988 Eigenvalues --- 0.25059 0.25376 0.25779 0.25915 0.27116 Eigenvalues --- 0.27860 0.28896 0.29384 0.29491 0.30831 Eigenvalues --- 0.31950 0.33416 0.34358 0.34462 0.34551 Eigenvalues --- 0.34607 0.34713 0.34765 0.34809 0.35326 Eigenvalues --- 0.35414 0.35454 0.35487 0.35489 0.35493 Eigenvalues --- 0.35673 0.35861 0.35962 0.36348 0.36604 Eigenvalues --- 0.39817 0.39985 0.40949 0.41681 0.42314 Eigenvalues --- 0.42873 0.44045 0.45368 0.45699 0.46564 Eigenvalues --- 0.46751 0.46808 0.47334 0.47473 0.47695 Eigenvalues --- 0.47927 0.48019 0.49081 0.51360 0.52127 Eigenvalues --- 0.52685 0.53912 0.54888 0.56956 0.59240 Eigenvalues --- 0.62695 0.67729 1.25980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.06259460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91247804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.523793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979469 6.699242 2 9 0 -1.993318 10.817169 2.790036 3 9 0 2.391332 9.345236 -0.041476 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125527 10.941220 5.939057 7 7 0 2.681281 12.651152 4.565563 8 7 0 -0.489327 7.380105 6.492309 9 7 0 3.766284 4.199791 11.972320 10 6 0 3.039743 11.827501 5.584272 11 6 0 1.459767 12.231655 4.281605 12 6 0 -0.109698 10.439044 5.114163 13 6 0 -0.053194 9.196323 4.182571 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119392 3.455924 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110579 6.362887 10.063664 22 6 0 0.820027 5.787035 10.912854 23 6 0 2.016334 5.273698 10.389925 24 6 0 2.265922 5.345692 9.012286 25 6 0 1.325497 5.920951 8.171945 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188355 9.284800 1.974630 28 6 0 1.303024 9.709453 0.659612 29 6 0 0.339173 10.493152 0.044165 30 6 0 -0.779366 10.860557 0.785695 31 6 0 -0.891913 10.436117 2.099971 32 1 0 3.997287 11.884485 6.084737 33 1 0 0.801800 12.632163 3.523085 34 1 0 0.898479 7.980578 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733845 7.070013 8.960870 37 1 0 -1.020675 6.776268 10.485667 38 1 0 0.630841 5.739755 11.979821 39 1 0 3.190884 4.948680 8.607843 40 1 0 1.514002 5.969814 7.105385 41 1 0 1.960988 8.672031 2.421737 42 1 0 0.462294 10.806133 -0.986514 43 1 0 -1.565890 11.471805 0.357050 44 1 0 -0.941704 11.087870 4.836171 45 1 0 -0.251743 10.115181 6.146551 46 1 0 -0.490045 6.497025 3.635562 47 1 0 -2.265125 6.519467 3.637552 48 1 0 -1.371474 7.427379 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795764 0.000000 5 N 5.447018 3.884225 5.610093 2.852445 0.000000 6 N 5.938706 5.186194 6.195530 3.086659 1.350503 7 N 7.633030 5.326149 5.677848 4.515764 2.192192 8 N 2.556052 5.270884 7.406097 2.760510 4.384990 9 N 9.349224 12.699490 13.141438 9.011226 10.179113 10 C 7.218950 5.844675 6.183132 4.074171 2.083204 11 C 6.596127 4.018625 5.280933 3.827117 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882668 1.404080 2.500611 14 C 2.848728 3.008586 5.879161 2.439833 3.848522 15 C 3.715538 3.808649 5.597489 2.963575 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268615 17 C 1.714637 6.346402 9.526116 4.977104 5.927563 18 C 2.543225 6.358971 8.775468 4.072177 5.347672 19 C 8.188863 11.582968 12.242061 7.976604 9.179393 20 C 3.982864 7.642705 9.471927 4.748865 6.060385 21 C 4.699271 8.734472 10.829026 6.071514 7.054138 22 C 6.073827 9.959785 11.624420 6.958449 7.964911 23 C 6.764675 10.225736 11.204114 6.763244 8.012186 24 C 6.297185 9.316361 9.898620 5.606798 7.152359 25 C 4.981852 7.997026 8.962255 4.468928 6.128799 26 C 5.267968 2.374883 3.627077 2.359819 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595401 4.078187 1.344839 4.035986 4.683678 29 C 7.844067 3.617362 2.352956 4.949731 5.155927 30 C 6.931797 2.343703 3.610226 4.799941 4.715037 31 C 5.611426 1.354431 4.068847 3.688100 3.682627 32 H 8.006680 6.919651 6.823296 4.796609 3.125399 33 H 6.777016 3.412367 5.102607 4.320780 2.136033 34 H 4.099366 4.781272 5.739731 0.977974 3.249762 35 H 2.845821 2.292979 6.231553 3.357359 4.114144 36 H 2.448618 7.257324 10.605956 6.040882 6.851085 37 H 4.423458 8.746293 11.360551 6.574123 7.303935 38 H 6.770109 10.822130 12.673216 7.979480 8.812697 39 H 7.122449 9.755100 9.735486 5.794978 7.480480 40 H 4.926402 7.377017 7.952409 3.621977 5.632814 41 H 6.561006 4.513734 2.589559 2.251149 3.782913 42 H 8.877529 4.504718 2.597788 5.994118 6.125369 43 H 7.374190 2.555517 4.510069 5.769514 5.444166 44 H 4.150767 2.316429 6.159330 3.361936 2.072205 45 H 3.497301 3.846045 6.772764 2.721191 2.044554 46 H 4.208511 4.651708 5.471311 2.630699 5.189939 47 H 3.463532 4.388895 6.572884 3.945793 5.962632 48 H 4.611344 3.467518 4.882058 3.365633 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452537 6.445854 0.000000 9 N 9.194520 11.289941 7.632506 0.000000 10 C 1.321801 1.358184 5.749625 9.975819 0.000000 11 C 2.203544 1.322387 5.676593 11.356846 2.087248 12 C 2.434926 3.603325 3.376464 10.049170 3.473873 13 C 3.297990 4.422655 2.970480 10.011690 4.295826 14 C 4.612092 5.903667 2.477581 10.051327 5.733609 15 C 5.743627 6.945681 3.172183 10.364935 6.792624 16 C 4.717829 6.437466 1.305063 8.894102 5.991323 17 C 6.038619 8.044454 2.306737 7.760532 7.354313 18 C 5.252830 7.378641 1.378670 6.862467 6.560371 19 C 8.261216 10.413677 6.486658 1.163213 9.127028 20 C 5.643481 7.883086 2.462904 5.393122 6.869681 21 C 6.555431 8.807148 3.732661 4.832392 7.736374 22 C 7.280700 9.532495 4.877858 3.510305 8.355127 23 C 7.207145 9.422959 5.089862 2.592214 8.191092 24 C 6.385482 8.562453 4.252119 3.510837 7.373189 25 C 5.552381 7.754982 2.871218 4.833496 6.672482 26 C 4.023522 4.382583 4.427011 11.345337 4.659435 27 C 4.397579 4.502675 5.181882 11.508989 4.787742 28 C 5.483275 5.080319 6.531366 12.821911 5.635122 29 C 6.175887 5.530414 7.208053 13.915184 6.306056 30 C 5.916253 5.428601 6.690523 13.790188 6.208616 31 C 4.909038 4.873730 5.365996 12.571946 5.434540 32 H 2.101061 2.151171 6.370656 9.683569 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262193 5.057384 1.907184 8.163211 4.410039 35 H 5.086771 6.131262 3.322081 10.947799 6.144498 36 H 6.908769 8.932604 3.350793 7.717427 8.207887 37 H 6.922215 9.125040 4.073556 5.635898 8.125614 38 H 8.110496 10.341322 5.835951 3.493214 9.152404 39 H 6.645895 8.713655 4.891959 3.494514 7.515517 40 H 5.142875 7.242480 2.525492 5.647372 6.241327 41 H 4.189014 4.576922 4.923685 10.699237 4.595904 42 H 7.123772 6.257280 8.281065 14.916148 7.131736 43 H 6.713188 6.094334 7.452677 14.704719 6.975831 44 H 3.262785 3.955135 4.085946 10.978861 4.118085 45 H 2.525234 4.187278 2.767063 9.223663 3.752609 46 H 5.647846 6.985376 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546428 7.752842 48 H 6.086691 6.954837 4.179219 11.326922 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798799 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481248 17 C 7.214553 4.789574 4.817716 3.915581 4.672530 18 C 6.681098 4.387804 4.270113 3.670762 4.346680 19 C 10.394370 8.972016 8.927985 8.919925 9.263364 20 C 7.400316 5.369021 5.282776 4.933532 5.478278 21 C 8.386932 6.411911 6.528316 6.146298 6.769050 22 C 9.269080 7.492021 7.594898 7.344595 7.885182 23 C 9.275478 7.683389 7.628970 7.543355 7.934261 24 C 8.393194 6.839676 6.597864 6.599028 6.872936 25 C 7.414699 5.641186 5.342655 5.237057 5.562504 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752299 3.588020 2.534615 3.622773 3.664301 28 C 4.416436 4.729811 3.809707 4.770106 4.655263 29 C 4.715296 5.090117 4.354551 5.125931 5.093403 30 C 4.372071 4.400200 3.851721 4.424443 4.634111 31 C 3.676123 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637705 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925434 34 H 4.414295 2.665914 1.923667 2.470373 3.065770 35 H 4.906062 2.736170 2.168899 1.093365 2.154236 36 H 8.131694 5.747492 5.877009 4.951738 5.671653 37 H 8.625788 6.564971 6.820682 6.312892 7.046763 38 H 10.104178 8.352782 8.556453 8.275306 8.863553 39 H 8.646086 7.296830 6.938987 7.074719 7.214818 40 H 6.869303 5.155131 4.627020 4.613640 4.791252 41 H 4.047376 3.828738 2.726233 3.862667 3.817593 42 H 5.547985 6.138419 5.438442 6.176501 6.056706 43 H 5.013392 5.081065 4.701135 5.099706 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732914 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882956 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610912 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327703 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290407 6.763000 27 C 4.872031 7.236117 6.550268 10.519515 7.365486 28 C 6.126819 8.529473 7.903282 11.853596 8.745241 29 C 6.579275 8.992567 8.553381 12.907191 9.546558 30 C 5.875450 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777551 7.956506 7.074032 8.928416 7.173695 33 H 5.731543 7.623353 7.225607 11.307122 8.092889 34 H 2.423351 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741433 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883549 4.634031 2.675958 3.408618 40 H 3.784485 4.035283 2.687839 4.592438 2.152616 41 H 4.888030 7.130781 6.269192 9.752744 6.897542 42 H 7.643360 10.059196 9.629629 13.924168 10.616584 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139697 5.008906 9.885335 6.130771 45 H 2.556638 3.927251 3.540251 8.132814 4.485817 46 H 2.766988 4.796135 4.187583 8.573778 5.083938 47 H 2.690421 4.482091 4.395357 9.435866 5.582050 48 H 3.436362 5.706845 5.403190 10.241512 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031111 7.922389 6.712239 27 C 8.698119 9.605304 9.359042 8.136726 7.052730 28 C 10.081368 10.988522 10.717450 9.472948 8.413585 29 C 10.846738 11.853571 11.708557 10.518360 9.377561 30 C 10.332328 11.439319 11.457318 10.361675 9.131639 31 C 8.978980 10.109976 10.189789 9.146827 7.884954 32 H 7.949495 8.401463 8.133961 7.370480 6.859930 33 H 9.105791 10.072973 10.137829 9.239461 8.180863 34 H 5.103131 5.998763 5.846266 4.729817 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932184 4.252797 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040136 8.662780 7.388698 6.406027 42 H 11.923802 12.919531 12.745440 11.534535 10.415733 43 H 11.065140 12.224329 12.325074 11.274979 10.012227 44 H 7.095274 8.254006 8.567308 7.791111 6.554742 45 H 5.426178 6.526805 6.825712 6.107299 4.917466 46 H 6.440689 7.428280 7.307522 6.150616 4.920042 47 H 6.779491 7.936286 8.091809 7.127124 5.814766 48 H 7.831951 8.934988 8.935003 7.822207 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197646 7.207266 33 H 3.174602 3.708366 4.122249 4.110022 3.623807 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220721 37 H 8.340723 9.143866 10.514490 11.166439 10.527539 38 H 10.055672 10.629300 12.014886 12.850671 12.390309 39 H 8.144529 8.173834 9.455334 10.592921 10.578239 40 H 5.893342 6.117174 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937863 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438082 46 H 3.324183 3.653411 4.731920 5.436429 5.219756 47 H 4.007319 4.726404 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926322 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471507 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041092 4.991174 0.000000 35 H 2.835414 7.123698 4.775364 3.474571 0.000000 36 H 7.860999 8.761245 8.544460 5.215894 5.207856 37 H 9.150462 8.404880 9.278494 5.631482 6.818170 38 H 11.044729 9.156565 10.911045 7.022249 8.942663 39 H 9.441058 7.424401 9.518318 5.019089 8.084062 40 H 7.126743 6.495519 7.597829 2.752045 5.630494 41 H 3.369655 5.280525 4.270753 3.172616 4.523839 42 H 3.390749 7.978822 4.877103 6.933497 6.066688 43 H 2.136509 7.995351 4.120214 6.556890 4.579168 44 H 2.813193 5.156272 2.673732 3.644926 2.556439 45 H 4.109456 4.603098 3.785198 2.558548 3.022972 46 H 4.246879 7.426932 6.270680 2.645811 3.063032 47 H 4.426060 8.601740 6.839896 3.874001 2.512152 48 H 3.062201 7.887413 5.749554 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085857 7.324199 5.425711 42 H 11.096141 12.249487 13.922013 11.567482 9.485510 43 H 9.734763 11.177397 13.144232 11.543554 9.235674 44 H 6.030596 7.107246 9.061289 8.306228 6.113454 45 H 4.832626 5.528790 7.345090 6.678500 4.606656 46 H 5.807052 6.876298 8.453195 6.377317 4.041513 47 H 5.372199 6.965004 8.864989 7.545806 5.158467 48 H 6.702991 8.111927 9.924021 8.087211 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566519 7.201935 6.089806 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896097 6.869957 5.981327 4.904940 4.824722 48 H 3.557340 5.128176 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660985440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000023 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1697. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2945 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000006 0.000000762 0.000000320 2 9 0.000000346 0.000001096 0.000000653 3 9 -0.000000448 0.000000347 -0.000000139 4 8 -0.000000175 -0.000000041 -0.000000124 5 7 0.000000776 0.000000004 0.000000303 6 7 0.000000872 -0.000000679 0.000000296 7 7 0.000000887 -0.000000462 0.000000226 8 7 -0.000000283 0.000000174 0.000000012 9 7 -0.000000403 -0.000002078 -0.000001142 10 6 0.000000833 -0.000000928 0.000000280 11 6 0.000000966 -0.000000067 0.000000483 12 6 0.000000530 0.000000013 0.000000357 13 6 0.000000173 0.000000391 0.000000180 14 6 -0.000000175 0.000000618 0.000000252 15 6 -0.000000666 0.000000775 -0.000000035 16 6 -0.000000164 0.000000397 -0.000000031 17 6 0.000000055 0.000000338 0.000000049 18 6 -0.000000145 -0.000000254 0.000000030 19 6 -0.000000360 -0.000001713 -0.000000982 20 6 -0.000000216 -0.000000420 -0.000000291 21 6 -0.000000037 -0.000000658 -0.000000401 22 6 -0.000000022 -0.000001035 -0.000000531 23 6 -0.000000371 -0.000001275 -0.000000734 24 6 -0.000000506 -0.000001152 -0.000000822 25 6 -0.000000343 -0.000000745 -0.000000504 26 6 0.000000022 0.000000522 0.000000157 27 6 -0.000000176 0.000000342 -0.000000038 28 6 -0.000000284 0.000000492 0.000000153 29 6 -0.000000106 0.000000919 0.000000286 30 6 0.000000065 0.000001108 0.000000516 31 6 0.000000042 0.000000952 0.000000495 32 1 0.000001045 -0.000001130 0.000000104 33 1 0.000000963 0.000000185 0.000000687 34 1 -0.000000261 -0.000000082 -0.000000123 35 1 -0.000000003 0.000000982 0.000000391 36 1 0.000000058 0.000000286 0.000000168 37 1 0.000000140 -0.000000434 -0.000000121 38 1 0.000000038 -0.000001170 -0.000000501 39 1 -0.000000627 -0.000001351 -0.000000935 40 1 -0.000000534 -0.000000642 -0.000000563 41 1 -0.000000373 0.000000079 -0.000000189 42 1 -0.000000156 0.000001042 0.000000358 43 1 0.000000187 0.000001399 0.000000727 44 1 0.000000646 0.000000452 0.000000568 45 1 0.000000516 0.000000084 0.000000376 46 1 -0.000000812 0.000000550 -0.000000242 47 1 -0.000000807 0.000001023 -0.000000022 48 1 -0.000000702 0.000000985 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 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 0.000000198 RMS 0.000000047 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= -1.59D-11 DEPred=-1.52D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00267 0.00304 0.00394 0.00528 Eigenvalues --- 0.00803 0.00945 0.01230 0.01348 0.01620 Eigenvalues --- 0.01794 0.01896 0.02045 0.02067 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02177 0.02183 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02236 0.02254 0.02260 0.02294 0.02412 Eigenvalues --- 0.02484 0.02498 0.03085 0.04591 0.04621 Eigenvalues --- 0.04878 0.05070 0.05390 0.05537 0.05592 Eigenvalues --- 0.05685 0.05956 0.06524 0.06613 0.07027 Eigenvalues --- 0.07436 0.08495 0.08535 0.09758 0.12635 Eigenvalues --- 0.14887 0.15528 0.15786 0.15919 0.15961 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16018 0.16053 0.16124 0.16833 0.18382 Eigenvalues --- 0.18934 0.19521 0.20698 0.22029 0.22116 Eigenvalues --- 0.22632 0.22896 0.23311 0.23398 0.23913 Eigenvalues --- 0.24182 0.24432 0.24694 0.24936 0.24987 Eigenvalues --- 0.25063 0.25343 0.25785 0.25947 0.27085 Eigenvalues --- 0.27813 0.28894 0.29369 0.29459 0.30828 Eigenvalues --- 0.31997 0.33434 0.34390 0.34463 0.34550 Eigenvalues --- 0.34626 0.34725 0.34776 0.34814 0.35326 Eigenvalues --- 0.35414 0.35455 0.35488 0.35490 0.35496 Eigenvalues --- 0.35673 0.35857 0.35963 0.36359 0.36667 Eigenvalues --- 0.39789 0.40022 0.40935 0.41686 0.42320 Eigenvalues --- 0.42875 0.44060 0.45364 0.45703 0.46561 Eigenvalues --- 0.46761 0.46813 0.47372 0.47476 0.47714 Eigenvalues --- 0.47933 0.48026 0.49026 0.51408 0.52164 Eigenvalues --- 0.52679 0.53866 0.54916 0.56843 0.59234 Eigenvalues --- 0.62595 0.67801 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.56759523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89606570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 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0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 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3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.762153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979476 6.699242 2 9 0 -1.993318 10.817162 2.790036 3 9 0 2.391341 9.345251 -0.041474 4 8 0 1.083784 8.428250 4.480558 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125530 10.941221 5.939044 7 7 0 2.681255 12.651177 4.565567 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766273 4.199775 11.972323 10 6 0 3.039734 11.827516 5.584261 11 6 0 1.459742 12.231672 4.281615 12 6 0 -0.109699 10.439037 5.114165 13 6 0 -0.053190 9.196319 4.182569 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455920 16 6 0 -1.475304 7.895674 5.810241 17 6 0 -2.183643 7.277667 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981158 4.681829 11.262194 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362920 10.063668 22 6 0 0.820041 5.787066 10.912860 23 6 0 2.016329 5.273690 10.389927 24 6 0 2.265903 5.345648 9.012283 25 6 0 1.325481 5.920911 8.171941 26 6 0 0.071830 9.645958 2.730734 27 6 0 1.188362 9.284805 1.974631 28 6 0 1.303031 9.709462 0.659613 29 6 0 0.339178 10.493159 0.044167 30 6 0 -0.779363 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884503 6.084718 33 1 0 0.801764 12.632184 3.523107 34 1 0 0.898483 7.980575 5.330078 35 1 0 -2.210873 8.979435 4.143984 36 1 0 -2.733838 7.070028 8.960874 37 1 0 -1.020644 6.776332 10.485673 38 1 0 0.630867 5.739813 11.979830 39 1 0 3.190850 4.948606 8.607838 40 1 0 1.513973 5.969747 7.105379 41 1 0 1.960996 8.672039 2.421737 42 1 0 0.462299 10.806143 -0.986511 43 1 0 -1.565889 11.471805 0.357052 44 1 0 -0.941710 11.087858 4.836176 45 1 0 -0.251739 10.115172 6.146552 46 1 0 -0.490035 6.497019 3.635561 47 1 0 -2.265114 6.519458 3.637547 48 1 0 -1.371464 7.427370 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927418 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795766 0.000000 5 N 5.447006 3.884219 5.610090 2.852450 0.000000 6 N 5.938702 5.186188 6.195512 3.086656 1.350503 7 N 7.633016 5.326138 5.677853 4.515778 2.192192 8 N 2.556052 5.270884 7.406101 2.760511 4.384995 9 N 9.349223 12.699492 13.141449 9.011231 10.179128 10 C 7.218943 5.844666 6.183118 4.074176 2.083204 11 C 6.596109 4.018615 5.280946 3.827133 1.345686 12 C 4.088688 3.015389 5.833711 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597495 2.963575 5.059292 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927553 18 C 2.543225 6.358968 8.775472 4.072177 5.347672 19 C 8.188863 11.582970 12.242071 7.976609 9.179407 20 C 3.982864 7.642703 9.471932 4.748866 6.060388 21 C 4.699271 8.734459 10.829022 6.071505 7.054117 22 C 6.073827 9.959775 11.624418 6.958442 7.964897 23 C 6.764674 10.225737 11.204123 6.763248 8.012197 24 C 6.297184 9.316372 9.898640 5.606814 7.152395 25 C 4.981851 7.997037 8.962274 4.468946 6.128835 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035988 4.683675 29 C 7.844065 3.617362 2.352956 4.949733 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919641 6.823274 4.796612 3.125399 33 H 6.776992 3.412357 5.102638 4.320800 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845819 2.292978 6.231553 3.357358 4.114142 36 H 2.448618 7.257316 10.605959 6.040880 6.851072 37 H 4.423458 8.746269 11.360537 6.574104 7.303892 38 H 6.770110 10.822114 12.673208 7.979468 8.812668 39 H 7.122447 9.755120 9.735517 5.795005 7.480535 40 H 4.926400 7.377039 7.952440 3.622013 5.632875 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994120 6.125364 43 H 7.374183 2.555516 4.510069 5.769515 5.444160 44 H 4.150745 2.316429 6.159332 3.361935 2.072204 45 H 3.497289 3.846048 6.772763 2.721188 2.044555 46 H 4.208518 4.651710 5.471319 2.630699 5.189942 47 H 3.463543 4.388897 6.572890 3.945792 5.962633 48 H 4.611350 3.467522 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194542 11.289974 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975852 0.000000 11 C 2.203545 1.322386 5.676601 11.356868 2.087248 12 C 2.434926 3.603324 3.376463 10.049174 3.473873 13 C 3.297986 4.422660 2.970481 10.011694 4.295826 14 C 4.612093 5.903669 2.477581 10.051328 5.733610 15 C 5.743626 6.945688 3.172181 10.364933 6.792626 16 C 4.717834 6.437468 1.305063 8.894103 5.991328 17 C 6.038619 8.044445 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560379 19 C 8.261236 10.413706 6.486659 1.163213 9.127058 20 C 5.643492 7.883097 2.462904 5.393121 6.869695 21 C 6.555416 8.807130 3.732659 4.832392 7.736360 22 C 7.280692 9.532485 4.877856 3.510305 8.355120 23 C 7.207163 9.422984 5.089863 2.592214 8.191118 24 C 6.385526 8.562509 4.252123 3.510837 7.373246 25 C 5.552426 7.755034 2.871222 4.833496 6.672536 26 C 4.023511 4.382584 4.427013 11.345343 4.659427 27 C 4.397564 4.502681 5.181885 11.508997 4.787733 28 C 5.483259 5.080321 6.531369 12.821920 5.635109 29 C 6.175871 5.530409 7.208055 13.915192 6.306041 30 C 5.916240 5.428592 6.690525 13.790194 6.208602 31 C 4.909029 4.873723 5.365997 12.571951 5.434529 32 H 2.101061 2.151171 6.370671 9.683610 1.081944 33 H 3.232408 2.149318 6.169885 12.299720 3.147119 34 H 3.262195 5.057398 1.907185 8.163216 4.410048 35 H 5.086771 6.131259 3.322082 10.947800 6.144496 36 H 6.908766 8.932591 3.350793 7.717423 8.207882 37 H 6.922178 9.124994 4.073550 5.635899 8.125574 38 H 8.110473 10.341293 5.835948 3.493214 9.152380 39 H 6.645962 8.713739 4.891963 3.494513 7.515600 40 H 5.142946 7.242561 2.525499 5.647372 6.241410 41 H 4.188999 4.576933 4.923690 10.699246 4.595897 42 H 7.123756 6.257274 8.281068 14.916157 7.131719 43 H 6.713176 6.094321 7.452678 14.704724 6.975816 44 H 3.262787 3.955132 4.085941 10.978861 4.118084 45 H 2.525238 4.187277 2.767061 9.223663 3.752611 46 H 5.647844 6.985388 2.990120 9.638210 6.683629 47 H 6.642789 7.932576 3.470414 10.546424 7.752844 48 H 6.086687 6.954843 4.179218 11.326921 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392955 1.554159 0.000000 14 C 4.798801 2.543842 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522578 1.504342 2.481249 17 C 7.214539 4.789561 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270112 3.670762 4.346681 19 C 10.394390 8.972019 8.927989 8.919926 9.263362 20 C 7.400321 5.369018 5.282777 4.933532 5.478279 21 C 8.386910 6.411889 6.528305 6.146294 6.769054 22 C 9.269066 7.492004 7.594890 7.344593 7.885185 23 C 9.275494 7.683390 7.628973 7.543356 7.934260 24 C 8.393238 6.839695 6.597878 6.599032 6.872931 25 C 7.414741 5.641206 5.342670 5.237061 5.562498 26 C 3.319254 2.518466 1.525002 2.538023 2.997931 27 C 3.752312 3.588020 2.534616 3.622774 3.664306 28 C 4.416446 4.729811 3.809707 4.770107 4.655268 29 C 4.715300 5.090118 4.354551 5.125932 5.093408 30 C 4.372069 4.400201 3.851722 4.424443 4.634115 31 C 3.676121 3.114037 2.564714 3.127944 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925445 34 H 4.414308 2.665912 1.923666 2.470372 3.065768 35 H 4.906058 2.736169 2.168898 1.093365 2.154236 36 H 8.131676 5.747477 5.877004 4.951738 5.671660 37 H 8.625740 6.564931 6.820661 6.312885 7.046770 38 H 10.104147 8.352755 8.556439 8.275302 8.863559 39 H 8.646155 7.296863 6.939010 7.074726 7.214810 40 H 6.869373 5.155172 4.627049 4.613648 4.791241 41 H 4.047393 3.828738 2.726234 3.862669 3.817598 42 H 5.547988 6.138420 5.438442 6.176502 6.056711 43 H 5.013386 5.081065 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811250 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091408 4.227343 2.788597 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171265 1.092978 48 H 5.882964 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161937 3.764117 2.486913 3.718368 1.402650 26 C 3.865292 6.247905 5.756127 10.290413 6.763002 27 C 4.872033 7.236118 6.550271 10.519523 7.365490 28 C 6.126821 8.529473 7.903284 11.853605 8.745245 29 C 6.579276 8.992566 8.553382 12.907198 9.546561 30 C 5.875450 8.224457 7.967936 12.730877 9.097430 31 C 4.534345 6.862827 6.616150 11.491684 7.770011 32 H 6.777558 7.956509 7.074044 8.928454 7.173715 33 H 5.731540 7.623334 7.225602 11.307139 8.092890 34 H 2.423350 4.173124 3.158015 7.099948 3.772028 35 H 2.119436 4.264660 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729871 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634032 2.675958 3.408617 40 H 3.784489 4.035279 2.687839 4.592438 2.152616 41 H 4.888033 7.130784 6.269196 9.752753 6.897548 42 H 7.643361 10.059196 9.629630 13.924175 10.616587 43 H 6.521824 8.787493 8.671942 13.627236 9.876279 44 H 3.379876 5.139677 5.008894 9.885334 6.130763 45 H 2.556635 3.927237 3.540242 8.132813 4.485811 46 H 2.766988 4.796142 4.187585 8.573776 5.083939 47 H 2.690422 4.482100 4.395359 9.435863 5.582051 48 H 3.436362 5.706850 5.403191 10.241510 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031116 7.922404 6.712254 27 C 8.698112 9.605300 9.359049 8.136745 7.052748 28 C 10.081361 10.988519 10.717457 9.472967 8.413602 29 C 10.846730 11.853566 11.708563 10.518376 9.377577 30 C 10.332318 11.439312 11.457322 10.361689 9.131653 31 C 8.978969 10.109967 10.189792 9.146841 7.884968 32 H 7.949485 8.401462 8.133994 7.370545 6.859990 33 H 9.105765 10.072955 10.137842 9.239501 8.180901 34 H 5.103122 5.998757 5.846271 4.729832 3.535637 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247576 9.040134 8.662788 7.388718 6.406047 42 H 11.923794 12.919526 12.745446 11.534552 10.415749 43 H 11.065129 12.224320 12.325076 11.274993 10.012240 44 H 7.095247 8.253984 8.567304 7.791125 6.554757 45 H 5.426152 6.526784 6.825710 6.107315 4.917484 46 H 6.440695 7.428284 7.307521 6.150609 4.920035 47 H 6.779501 7.936293 8.091806 7.127113 5.814754 48 H 7.831954 8.934990 8.935002 7.822204 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197626 7.207249 33 H 3.174619 3.708393 4.122277 4.110041 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302180 8.312430 9.600721 10.033390 9.220716 37 H 8.340703 9.143849 10.514474 11.166421 10.527519 38 H 10.055659 10.629289 12.014876 12.850659 12.390295 39 H 8.144553 8.173862 9.455363 10.592948 10.578264 40 H 5.893371 6.117206 7.455056 8.467709 8.313712 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653417 4.731927 5.436436 5.219761 47 H 4.007322 4.726409 5.637010 5.956930 5.402375 48 H 2.666401 3.192204 3.926328 4.232115 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434949 5.041101 4.991189 0.000000 35 H 2.835413 7.123697 4.775358 3.474569 0.000000 36 H 7.860994 8.761245 8.544435 5.215891 5.207856 37 H 9.150441 8.404843 9.278442 5.631465 6.818161 38 H 11.044715 9.156545 10.911011 7.022239 8.942658 39 H 9.441081 7.424495 9.518382 5.019113 8.084070 40 H 7.126768 6.495607 7.597893 2.752081 5.630502 41 H 3.369655 5.280513 4.270783 3.172619 4.523839 42 H 3.390749 7.978800 4.877122 6.933498 6.066687 43 H 2.136509 7.995334 4.120215 6.556890 4.579167 44 H 2.813195 5.156272 2.673723 3.644922 2.556434 45 H 4.109457 4.603101 3.785193 2.558543 3.022976 46 H 4.246883 7.426935 6.270697 2.645809 3.063032 47 H 4.426063 8.601742 6.839903 3.873999 2.512152 48 H 3.062205 7.887410 5.749568 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804030 10.085849 7.324230 5.425745 42 H 11.096140 12.249469 13.922001 11.567509 9.485537 43 H 9.734757 11.177375 13.144217 11.543576 9.235697 44 H 6.030573 7.107201 9.061257 8.306257 6.113487 45 H 4.832610 5.528746 7.345059 6.678529 4.606694 46 H 5.807061 6.876307 8.453201 6.377306 4.041497 47 H 5.372210 6.965021 8.865001 7.545788 5.158443 48 H 6.702998 8.111932 9.924024 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494515 6.390543 6.054302 4.766686 4.410543 47 H 4.896102 6.869962 5.981330 4.904936 4.824722 48 H 3.557343 5.128182 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657419489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1291 863. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2461 581. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000039 0.000000670 0.000000406 2 9 0.000000324 0.000001100 0.000000677 3 9 -0.000000444 0.000000324 -0.000000131 4 8 -0.000000081 -0.000000056 -0.000000233 5 7 0.000000595 -0.000000312 0.000000428 6 7 0.000000678 -0.000000455 0.000000091 7 7 0.000001279 -0.000000542 0.000000475 8 7 -0.000000135 -0.000000049 -0.000000244 9 7 -0.000000455 -0.000002037 -0.000001193 10 6 0.000001000 -0.000000731 0.000000185 11 6 0.000000837 -0.000000217 0.000000538 12 6 0.000000557 0.000000274 0.000000327 13 6 -0.000000008 0.000000409 0.000000147 14 6 -0.000000242 0.000000537 0.000000131 15 6 -0.000000631 0.000000899 0.000000015 16 6 -0.000000146 0.000000554 0.000000239 17 6 -0.000000154 0.000000295 0.000000092 18 6 -0.000000112 0.000000117 -0.000000110 19 6 -0.000000316 -0.000001735 -0.000000936 20 6 -0.000000164 -0.000000514 -0.000000360 21 6 -0.000000058 -0.000000620 -0.000000264 22 6 -0.000000110 -0.000001079 -0.000000517 23 6 -0.000000290 -0.000001318 -0.000000728 24 6 -0.000000443 -0.000001114 -0.000000768 25 6 -0.000000426 -0.000000727 -0.000000602 26 6 -0.000000051 0.000000524 0.000000255 27 6 -0.000000234 0.000000324 0.000000058 28 6 -0.000000306 0.000000566 0.000000038 29 6 -0.000000098 0.000000891 0.000000347 30 6 0.000000092 0.000001079 0.000000566 31 6 0.000000112 0.000000908 0.000000446 32 1 0.000001012 -0.000001144 0.000000083 33 1 0.000000886 0.000000226 0.000000565 34 1 -0.000000122 -0.000000253 -0.000000041 35 1 -0.000000052 0.000000934 0.000000395 36 1 0.000000005 0.000000263 0.000000124 37 1 0.000000129 -0.000000474 -0.000000114 38 1 0.000000013 -0.000001179 -0.000000500 39 1 -0.000000608 -0.000001326 -0.000000965 40 1 -0.000000504 -0.000000588 -0.000000587 41 1 -0.000000326 0.000000022 -0.000000159 42 1 -0.000000161 0.000001034 0.000000374 43 1 0.000000199 0.000001389 0.000000730 44 1 0.000000644 0.000000485 0.000000613 45 1 0.000000542 0.000000052 0.000000324 46 1 -0.000000793 0.000000539 -0.000000230 47 1 -0.000000787 0.000001052 -0.000000007 48 1 -0.000000689 0.000001002 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 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 0.000000191 RMS 0.000000046 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= -2.77D-11 DEPred=-9.76D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00260 0.00306 0.00394 0.00546 Eigenvalues --- 0.00797 0.00940 0.01198 0.01369 0.01619 Eigenvalues --- 0.01795 0.01894 0.02043 0.02067 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02177 0.02183 Eigenvalues --- 0.02188 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02253 0.02260 0.02294 0.02408 Eigenvalues --- 0.02484 0.02498 0.03084 0.04580 0.04627 Eigenvalues --- 0.04857 0.05069 0.05404 0.05538 0.05590 Eigenvalues --- 0.05713 0.05950 0.06494 0.06618 0.07043 Eigenvalues --- 0.07443 0.08492 0.08538 0.09758 0.12635 Eigenvalues --- 0.14929 0.15516 0.15779 0.15909 0.15956 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16019 0.16055 0.16128 0.16847 0.18341 Eigenvalues --- 0.18847 0.19473 0.20650 0.22020 0.22070 Eigenvalues --- 0.22567 0.22901 0.23320 0.23399 0.23913 Eigenvalues --- 0.24189 0.24430 0.24698 0.24933 0.24984 Eigenvalues --- 0.25064 0.25330 0.25789 0.25948 0.27108 Eigenvalues --- 0.27777 0.28924 0.29381 0.29479 0.30856 Eigenvalues --- 0.32037 0.33466 0.34385 0.34467 0.34548 Eigenvalues --- 0.34617 0.34733 0.34785 0.34818 0.35326 Eigenvalues --- 0.35414 0.35455 0.35489 0.35491 0.35498 Eigenvalues --- 0.35675 0.35868 0.35964 0.36361 0.36708 Eigenvalues --- 0.39768 0.40030 0.40915 0.41687 0.42315 Eigenvalues --- 0.42870 0.44057 0.45369 0.45681 0.46567 Eigenvalues --- 0.46743 0.46810 0.47373 0.47495 0.47735 Eigenvalues --- 0.47940 0.48019 0.49044 0.51359 0.52122 Eigenvalues --- 0.52694 0.53856 0.54910 0.56783 0.59230 Eigenvalues --- 0.62694 0.67737 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=-3.20000672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91357909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63011 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13853 D37 0.97598 0.00000 0.00000 -0.00001 -0.00001 0.97598 D38 3.09014 0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11579 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02638 -0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.653001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979470 6.699242 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391331 9.345236 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090711 6 7 0 2.125525 10.941219 5.939060 7 7 0 2.681283 12.651150 4.565565 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766284 4.199791 11.972319 10 6 0 3.039742 11.827499 5.584276 11 6 0 1.459769 12.231653 4.281605 12 6 0 -0.109699 10.439044 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369745 7.119391 3.455923 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183649 7.277659 8.054298 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981167 4.681842 11.262191 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362888 10.063664 22 6 0 0.820028 5.787037 10.912854 23 6 0 2.016334 5.273699 10.389925 24 6 0 2.265922 5.345692 9.012286 25 6 0 1.325497 5.920950 8.171944 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188355 9.284800 1.974630 28 6 0 1.303023 9.709453 0.659611 29 6 0 0.339172 10.493152 0.044165 30 6 0 -0.779367 10.860556 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997285 11.884484 6.084742 33 1 0 0.801804 12.632161 3.523084 34 1 0 0.898479 7.980578 5.330080 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070015 8.960871 37 1 0 -1.020674 6.776270 10.485667 38 1 0 0.630842 5.739757 11.979821 39 1 0 3.190883 4.948680 8.607842 40 1 0 1.514001 5.969813 7.105385 41 1 0 1.960988 8.672032 2.421736 42 1 0 0.462293 10.806133 -0.986514 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941704 11.087871 4.836170 45 1 0 -0.251745 10.115181 6.146550 46 1 0 -0.490044 6.497025 3.635562 47 1 0 -2.265124 6.519466 3.637552 48 1 0 -1.371474 7.427378 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884225 5.610094 2.852444 0.000000 6 N 5.938703 5.186195 6.195534 3.086659 1.350503 7 N 7.633028 5.326151 5.677849 4.515762 2.192192 8 N 2.556052 5.270884 7.406097 2.760510 4.384989 9 N 9.349224 12.699489 13.141438 9.011225 10.179112 10 C 7.218947 5.844676 6.183135 4.074170 2.083204 11 C 6.596126 4.018626 5.280933 3.827115 1.345686 12 C 4.088701 3.015388 5.833711 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715539 3.808649 5.597489 2.963575 5.059290 16 C 1.737227 4.233802 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526116 4.977104 5.927561 18 C 2.543225 6.358970 8.775468 4.072176 5.347671 19 C 8.188863 11.582968 12.242061 7.976603 9.179392 20 C 3.982864 7.642705 9.471927 4.748864 6.060383 21 C 4.699271 8.734471 10.829027 6.071514 7.054136 22 C 6.073827 9.959785 11.624420 6.958448 7.964909 23 C 6.764675 10.225736 11.204114 6.763244 8.012184 24 C 6.297185 9.316361 9.898621 5.606798 7.152358 25 C 4.981852 7.997026 8.962256 4.468928 6.128799 26 C 5.267968 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682628 32 H 8.006677 6.919652 6.823300 4.796609 3.125399 33 H 6.777017 3.412369 5.102604 4.320778 2.136033 34 H 4.099366 4.781272 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357359 4.114144 36 H 2.448618 7.257323 10.605957 6.040882 6.851083 37 H 4.423458 8.746292 11.360551 6.574123 7.303933 38 H 6.770109 10.822129 12.673216 7.979480 8.812694 39 H 7.122449 9.755100 9.735487 5.794978 7.480479 40 H 4.926402 7.377017 7.952410 3.621978 5.632813 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994118 6.125370 43 H 7.374189 2.555517 4.510069 5.769514 5.444168 44 H 4.150768 2.316428 6.159329 3.361936 2.072205 45 H 3.497299 3.846044 6.772765 2.721191 2.044554 46 H 4.208511 4.651708 5.471311 2.630699 5.189938 47 H 3.463533 4.388895 6.572884 3.945792 5.962632 48 H 4.611345 3.467518 4.882058 3.365633 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194518 11.289938 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975816 0.000000 11 C 2.203544 1.322387 5.676593 11.356844 2.087248 12 C 2.434926 3.603325 3.376464 10.049170 3.473873 13 C 3.297990 4.422655 2.970480 10.011690 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172182 10.364934 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038616 8.044453 2.306737 7.760532 7.354310 18 C 5.252827 7.378639 1.378670 6.862467 6.560368 19 C 8.261214 10.413673 6.486658 1.163213 9.127024 20 C 5.643478 7.883083 2.462904 5.393122 6.869677 21 C 6.555428 8.807145 3.732661 4.832392 7.736369 22 C 7.280697 9.532491 4.877858 3.510305 8.355122 23 C 7.207143 9.422956 5.089862 2.592214 8.191088 24 C 6.385480 8.562451 4.252119 3.510837 7.373186 25 C 5.552380 7.754980 2.871218 4.833496 6.672480 26 C 4.023523 4.382584 4.427011 11.345337 4.659436 27 C 4.397581 4.502676 5.181882 11.508989 4.787744 28 C 5.483278 5.080320 6.531366 12.821911 5.635125 29 C 6.175890 5.530416 7.208053 13.915184 6.306060 30 C 5.916255 5.428603 6.690523 13.790188 6.208619 31 C 4.909040 4.873732 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370654 9.683565 1.081944 33 H 3.232408 2.149318 6.169879 12.299698 3.147119 34 H 3.262192 5.057382 1.907184 8.163210 4.410037 35 H 5.086771 6.131263 3.322081 10.947799 6.144498 36 H 6.908765 8.932602 3.350793 7.717427 8.207884 37 H 6.922211 9.125037 4.073556 5.635898 8.125610 38 H 8.110492 10.341318 5.835951 3.493214 9.152399 39 H 6.645895 8.713652 4.891959 3.494514 7.515515 40 H 5.142874 7.242478 2.525492 5.647372 6.241326 41 H 4.189016 4.576921 4.923685 10.699237 4.595905 42 H 7.123775 6.257283 8.281065 14.916148 7.131740 43 H 6.713190 6.094337 7.452677 14.704719 6.975834 44 H 3.262785 3.955136 4.085947 10.978862 4.118085 45 H 2.525233 4.187278 2.767063 9.223664 3.752609 46 H 5.647846 6.985375 2.990121 9.638212 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752841 48 H 6.086692 6.954837 4.179219 11.326922 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798799 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681096 4.387804 4.270113 3.670762 4.346680 19 C 10.394368 8.972016 8.927985 8.919925 9.263363 20 C 7.400314 5.369021 5.282776 4.933532 5.478278 21 C 8.386930 6.411911 6.528316 6.146298 6.769050 22 C 9.269078 7.492021 7.594898 7.344595 7.885182 23 C 9.275476 7.683389 7.628970 7.543355 7.934260 24 C 8.393192 6.839676 6.597864 6.599028 6.872936 25 C 7.414697 5.641186 5.342655 5.237057 5.562503 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752299 3.588021 2.534615 3.622773 3.664301 28 C 4.416435 4.729812 3.809707 4.770106 4.655263 29 C 4.715297 5.090117 4.354551 5.125931 5.093403 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414293 2.665914 1.923667 2.470373 3.065770 35 H 4.906063 2.736169 2.168899 1.093365 2.154236 36 H 8.131693 5.747492 5.877008 4.951738 5.671653 37 H 8.625786 6.564971 6.820682 6.312892 7.046764 38 H 10.104176 8.352782 8.556453 8.275306 8.863553 39 H 8.646085 7.296830 6.938987 7.074719 7.214817 40 H 6.869302 5.155132 4.627020 4.613640 4.791252 41 H 4.047374 3.828738 2.726234 3.862667 3.817593 42 H 5.547986 6.138419 5.438442 6.176501 6.056706 43 H 5.013394 5.081065 4.701135 5.099706 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882956 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327703 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290407 6.763000 27 C 4.872031 7.236117 6.550269 10.519515 7.365486 28 C 6.126819 8.529473 7.903282 11.853596 8.745241 29 C 6.579275 8.992567 8.553381 12.907191 9.546558 30 C 5.875450 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777550 7.956503 7.074028 8.928411 7.173691 33 H 5.731543 7.623353 7.225606 11.307120 8.092888 34 H 2.423351 4.173125 3.158015 7.099943 3.772025 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741433 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883549 4.634032 2.675958 3.408618 40 H 3.784485 4.035283 2.687840 4.592438 2.152616 41 H 4.888030 7.130782 6.269192 9.752744 6.897543 42 H 7.643360 10.059196 9.629629 13.924168 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139697 5.008907 9.885336 6.130772 45 H 2.556637 3.927249 3.540250 8.132815 4.485818 46 H 2.766988 4.796135 4.187583 8.573778 5.083938 47 H 2.690421 4.482092 4.395357 9.435865 5.582050 48 H 3.436362 5.706846 5.403190 10.241511 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031111 7.922389 6.712239 27 C 8.698119 9.605304 9.359042 8.136727 7.052730 28 C 10.081368 10.988523 10.717450 9.472949 8.413585 29 C 10.846737 11.853571 11.708557 10.518360 9.377562 30 C 10.332328 11.439319 11.457318 10.361675 9.131639 31 C 8.978980 10.109975 10.189789 9.146827 7.884954 32 H 7.949489 8.401458 8.133956 7.370477 6.859927 33 H 9.105790 10.072972 10.137828 9.239459 8.180862 34 H 5.103130 5.998762 5.846266 4.729817 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932185 4.252797 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662780 7.388698 6.406028 42 H 11.923802 12.919531 12.745440 11.534535 10.415733 43 H 11.065140 12.224328 12.325073 11.274979 10.012227 44 H 7.095274 8.254007 8.567308 7.791112 6.554743 45 H 5.426178 6.526805 6.825713 6.107300 4.917467 46 H 6.440689 7.428280 7.307522 6.150616 4.920042 47 H 6.779491 7.936286 8.091808 7.127123 5.814765 48 H 7.831951 8.934988 8.935003 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197650 7.207269 33 H 3.174601 3.708363 4.122247 4.110021 3.623807 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340723 9.143866 10.514490 11.166439 10.527539 38 H 10.055672 10.629300 12.014886 12.850670 12.390308 39 H 8.144529 8.173834 9.455335 10.592922 10.578240 40 H 5.893343 6.117175 7.455027 8.467682 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653410 4.731920 5.436429 5.219756 47 H 4.007319 4.726404 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926322 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041091 4.991172 0.000000 35 H 2.835414 7.123698 4.775365 3.474570 0.000000 36 H 7.860999 8.761241 8.544460 5.215893 5.207856 37 H 9.150462 8.404874 9.278493 5.631482 6.818170 38 H 11.044729 9.156559 10.911043 7.022248 8.942663 39 H 9.441059 7.424399 9.518317 5.019089 8.084062 40 H 7.126743 6.495517 7.597828 2.752045 5.630494 41 H 3.369655 5.280527 4.270750 3.172617 4.523839 42 H 3.390749 7.978827 4.877102 6.933497 6.066687 43 H 2.136509 7.995355 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644926 2.556439 45 H 4.109455 4.603098 3.785198 2.558548 3.022971 46 H 4.246879 7.426932 6.270679 2.645811 3.063032 47 H 4.426060 8.601739 6.839896 3.874001 2.512152 48 H 3.062201 7.887413 5.749554 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085857 7.324200 5.425712 42 H 11.096141 12.249487 13.922013 11.567482 9.485511 43 H 9.734763 11.177396 13.144232 11.543554 9.235674 44 H 6.030596 7.107246 9.061290 8.306230 6.113455 45 H 4.832624 5.528790 7.345090 6.678502 4.606658 46 H 5.807053 6.876298 8.453195 6.377317 4.041512 47 H 5.372199 6.965004 8.864989 7.545805 5.158466 48 H 6.702992 8.111928 9.924021 8.087211 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896097 6.869957 5.981327 4.904941 4.824721 48 H 3.557340 5.128176 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661229107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2595 459. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3511 3364. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000034 0.000000766 0.000000303 2 9 0.000000316 0.000001105 0.000000651 3 9 -0.000000452 0.000000344 -0.000000131 4 8 -0.000000175 -0.000000015 -0.000000148 5 7 0.000000820 0.000000015 0.000000273 6 7 0.000000848 -0.000000700 0.000000320 7 7 0.000000858 -0.000000493 0.000000242 8 7 -0.000000261 0.000000198 0.000000027 9 7 -0.000000395 -0.000002078 -0.000001137 10 6 0.000000855 -0.000000907 0.000000260 11 6 0.000000943 -0.000000040 0.000000462 12 6 0.000000515 0.000000044 0.000000372 13 6 0.000000128 0.000000360 0.000000182 14 6 -0.000000174 0.000000644 0.000000234 15 6 -0.000000665 0.000000770 -0.000000034 16 6 -0.000000137 0.000000369 0.000000004 17 6 0.000000065 0.000000340 0.000000059 18 6 -0.000000148 -0.000000259 -0.000000022 19 6 -0.000000371 -0.000001715 -0.000000983 20 6 -0.000000212 -0.000000431 -0.000000297 21 6 -0.000000032 -0.000000655 -0.000000381 22 6 -0.000000033 -0.000001037 -0.000000535 23 6 -0.000000359 -0.000001276 -0.000000748 24 6 -0.000000497 -0.000001151 -0.000000802 25 6 -0.000000351 -0.000000745 -0.000000510 26 6 0.000000027 0.000000516 0.000000197 27 6 -0.000000189 0.000000343 -0.000000022 28 6 -0.000000276 0.000000502 0.000000137 29 6 -0.000000118 0.000000913 0.000000303 30 6 0.000000070 0.000001105 0.000000513 31 6 0.000000085 0.000000949 0.000000479 32 1 0.000001057 -0.000001138 0.000000115 33 1 0.000000964 0.000000173 0.000000691 34 1 -0.000000255 -0.000000084 -0.000000142 35 1 -0.000000015 0.000000969 0.000000398 36 1 0.000000053 0.000000294 0.000000166 37 1 0.000000136 -0.000000436 -0.000000123 38 1 0.000000037 -0.000001169 -0.000000502 39 1 -0.000000630 -0.000001349 -0.000000940 40 1 -0.000000534 -0.000000637 -0.000000563 41 1 -0.000000358 0.000000067 -0.000000186 42 1 -0.000000158 0.000001042 0.000000362 43 1 0.000000192 0.000001395 0.000000730 44 1 0.000000657 0.000000450 0.000000572 45 1 0.000000528 0.000000077 0.000000371 46 1 -0.000000813 0.000000547 -0.000000241 47 1 -0.000000808 0.000001026 -0.000000018 48 1 -0.000000701 0.000000988 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 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 0.000000208 RMS 0.000000043 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= 2.73D-11 DEPred=-9.65D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00265 0.00304 0.00396 0.00519 Eigenvalues --- 0.00802 0.00944 0.01224 0.01350 0.01621 Eigenvalues --- 0.01795 0.01898 0.02044 0.02067 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02177 0.02183 Eigenvalues --- 0.02187 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02408 Eigenvalues --- 0.02484 0.02497 0.03087 0.04597 0.04624 Eigenvalues --- 0.04878 0.05074 0.05395 0.05538 0.05589 Eigenvalues --- 0.05698 0.05961 0.06520 0.06623 0.07037 Eigenvalues --- 0.07445 0.08492 0.08540 0.09765 0.12627 Eigenvalues --- 0.14895 0.15527 0.15790 0.15916 0.15959 Eigenvalues --- 0.15999 0.15999 0.16000 0.16003 0.16010 Eigenvalues --- 0.16019 0.16058 0.16127 0.16850 0.18386 Eigenvalues --- 0.18921 0.19501 0.20677 0.22028 0.22108 Eigenvalues --- 0.22600 0.22899 0.23303 0.23377 0.23898 Eigenvalues --- 0.24173 0.24457 0.24701 0.24931 0.24982 Eigenvalues --- 0.25066 0.25294 0.25793 0.25967 0.27089 Eigenvalues --- 0.27728 0.28912 0.29368 0.29461 0.30855 Eigenvalues --- 0.32068 0.33478 0.34412 0.34469 0.34547 Eigenvalues --- 0.34636 0.34737 0.34802 0.34826 0.35326 Eigenvalues --- 0.35414 0.35456 0.35488 0.35492 0.35502 Eigenvalues --- 0.35675 0.35862 0.35964 0.36370 0.36746 Eigenvalues --- 0.39755 0.40060 0.40904 0.41690 0.42320 Eigenvalues --- 0.42872 0.44069 0.45364 0.45683 0.46567 Eigenvalues --- 0.46766 0.46814 0.47393 0.47501 0.47748 Eigenvalues --- 0.47949 0.48023 0.49035 0.51413 0.52164 Eigenvalues --- 0.52639 0.53817 0.54908 0.56662 0.59237 Eigenvalues --- 0.62610 0.67787 1.25908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.85047785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89725579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 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0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.227326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979476 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345250 -0.041473 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110897 11.214546 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199776 11.972322 10 6 0 3.039734 11.827514 5.584262 11 6 0 1.459744 12.231670 4.281613 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369737 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277667 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681830 11.262194 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016329 5.273690 10.389927 24 6 0 2.265904 5.345651 9.012283 25 6 0 1.325482 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730734 27 6 0 1.188362 9.284805 1.974631 28 6 0 1.303031 9.709462 0.659614 29 6 0 0.339178 10.493158 0.044167 30 6 0 -0.779363 10.860558 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084720 33 1 0 0.801767 12.632181 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070028 8.960874 37 1 0 -1.020646 6.776327 10.485672 38 1 0 0.630865 5.739808 11.979829 39 1 0 3.190853 4.948612 8.607838 40 1 0 1.513975 5.969752 7.105379 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806142 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941710 11.087859 4.836176 45 1 0 -0.251740 10.115173 6.146552 46 1 0 -0.490035 6.497020 3.635561 47 1 0 -2.265115 6.519458 3.637548 48 1 0 -1.371465 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447006 3.884220 5.610089 2.852449 0.000000 6 N 5.938702 5.186189 6.195513 3.086656 1.350503 7 N 7.633016 5.326139 5.677851 4.515776 2.192192 8 N 2.556052 5.270884 7.406101 2.760511 4.384995 9 N 9.349223 12.699492 13.141447 9.011230 10.179127 10 C 7.218943 5.844667 6.183118 4.074175 2.083204 11 C 6.596110 4.018616 5.280944 3.827131 1.345686 12 C 4.088689 3.015390 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597495 2.963575 5.059292 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927553 18 C 2.543225 6.358968 8.775471 4.072177 5.347672 19 C 8.188863 11.582970 12.242069 7.976608 9.179406 20 C 3.982864 7.642704 9.471931 4.748866 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959777 11.624417 6.958442 7.964898 23 C 6.764674 10.225738 11.204121 6.763248 8.012196 24 C 6.297184 9.316372 9.898638 5.606813 7.152392 25 C 4.981851 7.997037 8.962271 4.468944 6.128832 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844066 3.617362 2.352956 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823275 4.796611 3.125399 33 H 6.776994 3.412358 5.102634 4.320798 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249767 35 H 2.845819 2.292978 6.231553 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851072 37 H 4.423458 8.746272 11.360537 6.574105 7.303895 38 H 6.770110 10.822115 12.673208 7.979468 8.812670 39 H 7.122448 9.755119 9.735513 5.795003 7.480531 40 H 4.926401 7.377037 7.952436 3.622010 5.632871 41 H 6.561008 4.513734 2.589559 2.251150 3.782912 42 H 8.877528 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150747 2.316430 6.159332 3.361935 2.072204 45 H 3.497289 3.846049 6.772763 2.721188 2.044555 46 H 4.208518 4.651710 5.471318 2.630699 5.189942 47 H 3.463543 4.388897 6.572890 3.945792 5.962633 48 H 4.611350 3.467521 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194540 11.289971 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975849 0.000000 11 C 2.203545 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376463 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011694 4.295825 14 C 4.612093 5.903668 2.477581 10.051328 5.733610 15 C 5.743626 6.945687 3.172181 10.364933 6.792626 16 C 4.717833 6.437468 1.305063 8.894103 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261235 10.413704 6.486659 1.163213 9.127056 20 C 5.643490 7.883096 2.462904 5.393121 6.869694 21 C 6.555417 8.807131 3.732659 4.832392 7.736360 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207162 9.422981 5.089863 2.592214 8.191116 24 C 6.385523 8.562504 4.252122 3.510837 7.373241 25 C 5.552422 7.755029 2.871222 4.833496 6.672531 26 C 4.023512 4.382583 4.427013 11.345342 4.659428 27 C 4.397565 4.502679 5.181885 11.508996 4.787733 28 C 5.483260 5.080319 6.531369 12.821918 5.635109 29 C 6.175873 5.530408 7.208055 13.915191 6.306042 30 C 5.916242 5.428592 6.690524 13.790193 6.208603 31 C 4.909030 4.873723 5.365997 12.571950 5.434530 32 H 2.101061 2.151171 6.370669 9.683607 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262195 5.057397 1.907185 8.163215 4.410047 35 H 5.086771 6.131259 3.322082 10.947800 6.144497 36 H 6.908765 8.932591 3.350793 7.717423 8.207882 37 H 6.922180 9.124997 4.073551 5.635899 8.125577 38 H 8.110474 10.341295 5.835948 3.493214 9.152382 39 H 6.645957 8.713732 4.891963 3.494513 7.515593 40 H 5.142941 7.242554 2.525499 5.647372 6.241403 41 H 4.189000 4.576930 4.923689 10.699245 4.595897 42 H 7.123757 6.257273 8.281067 14.916155 7.131720 43 H 6.713177 6.094322 7.452678 14.704723 6.975818 44 H 3.262787 3.955132 4.085942 10.978861 4.118085 45 H 2.525238 4.187277 2.767061 9.223663 3.752611 46 H 5.647844 6.985386 2.990120 9.638210 6.683628 47 H 6.642789 7.932576 3.470414 10.546424 7.752844 48 H 6.086688 6.954841 4.179217 11.326920 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270112 3.670762 4.346681 19 C 10.394388 8.972018 8.927989 8.919926 9.263362 20 C 7.400321 5.369018 5.282777 4.933532 5.478278 21 C 8.386911 6.411890 6.528306 6.146294 6.769053 22 C 9.269067 7.492005 7.594890 7.344593 7.885184 23 C 9.275493 7.683390 7.628972 7.543356 7.934259 24 C 8.393234 6.839693 6.597877 6.599032 6.872931 25 C 7.414737 5.641205 5.342669 5.237061 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997931 27 C 3.752309 3.588020 2.534615 3.622774 3.664306 28 C 4.416443 4.729811 3.809707 4.770107 4.655268 29 C 4.715299 5.090118 4.354551 5.125932 5.093408 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127944 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414306 2.665912 1.923667 2.470372 3.065768 35 H 4.906058 2.736169 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625743 6.564934 6.820662 6.312886 7.046769 38 H 10.104150 8.352757 8.556440 8.275303 8.863558 39 H 8.646149 7.296860 6.939009 7.074725 7.214810 40 H 6.869367 5.155169 4.627047 4.613647 4.791242 41 H 4.047390 3.828738 2.726234 3.862669 3.817598 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171265 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718368 1.402650 26 C 3.865292 6.247905 5.756127 10.290412 6.763001 27 C 4.872033 7.236118 6.550270 10.519521 7.365489 28 C 6.126821 8.529473 7.903284 11.853603 8.745244 29 C 6.579276 8.992566 8.553382 12.907196 9.546560 30 C 5.875450 8.224458 7.967937 12.730876 9.097429 31 C 4.534345 6.862827 6.616151 11.491684 7.770011 32 H 6.777557 7.956508 7.074043 8.928450 7.173713 33 H 5.731540 7.623335 7.225602 11.307137 8.092890 34 H 2.423350 4.173124 3.158015 7.099948 3.772027 35 H 2.119436 4.264660 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675482 3.408060 39 H 6.187467 5.883546 4.634032 2.675958 3.408617 40 H 3.784489 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752752 6.897547 42 H 7.643361 10.059196 9.629630 13.924174 10.616587 43 H 6.521824 8.787494 8.671943 13.627235 9.876279 44 H 3.379877 5.139678 5.008895 9.885334 6.130764 45 H 2.556636 3.927237 3.540243 8.132813 4.485811 46 H 2.766988 4.796141 4.187585 8.573776 5.083938 47 H 2.690422 4.482100 4.395359 9.435862 5.582050 48 H 3.436362 5.706850 5.403191 10.241510 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031115 7.922403 6.712253 27 C 8.698112 9.605299 9.359048 8.136742 7.052746 28 C 10.081361 10.988518 10.717456 9.472964 8.413600 29 C 10.846730 11.853566 11.708562 10.518375 9.377576 30 C 10.332319 11.439312 11.457322 10.361688 9.131652 31 C 8.978970 10.109968 10.189792 9.146840 7.884966 32 H 7.949486 8.401462 8.133991 7.370540 6.859985 33 H 9.105767 10.072957 10.137840 9.239497 8.180897 34 H 5.103122 5.998757 5.846270 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662787 7.388715 6.406045 42 H 11.923794 12.919526 12.745445 11.534550 10.415747 43 H 11.065130 12.224321 12.325076 11.274991 10.012239 44 H 7.095249 8.253986 8.567305 7.791124 6.554755 45 H 5.426154 6.526785 6.825710 6.107314 4.917483 46 H 6.440694 7.428284 7.307520 6.150609 4.920035 47 H 6.779500 7.936292 8.091806 7.127113 5.814754 48 H 7.831953 8.934990 8.935002 7.822204 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616163 6.435959 7.197627 7.207250 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766272 4.044026 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143850 10.514475 11.166422 10.527520 38 H 10.055660 10.629290 12.014876 12.850659 12.390296 39 H 8.144551 8.173859 9.455360 10.592945 10.578261 40 H 5.893368 6.117203 7.455053 8.467707 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219760 47 H 4.007322 4.726409 5.637010 5.956930 5.402375 48 H 2.666401 3.192204 3.926328 4.232115 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434949 5.041100 4.991187 0.000000 35 H 2.835413 7.123697 4.775359 3.474569 0.000000 36 H 7.860994 8.761244 8.544437 5.215891 5.207856 37 H 9.150443 8.404846 9.278447 5.631466 6.818162 38 H 11.044716 9.156546 10.911014 7.022239 8.942658 39 H 9.441079 7.424488 9.518376 5.019111 8.084069 40 H 7.126766 6.495600 7.597888 2.752078 5.630502 41 H 3.369655 5.280513 4.270779 3.172618 4.523839 42 H 3.390749 7.978801 4.877119 6.933497 6.066687 43 H 2.136509 7.995335 4.120214 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644923 2.556435 45 H 4.109458 4.603101 3.785194 2.558544 3.022976 46 H 4.246882 7.426934 6.270694 2.645809 3.063032 47 H 4.426063 8.601742 6.839901 3.873999 2.512152 48 H 3.062205 7.887410 5.749566 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085849 7.324226 5.425742 42 H 11.096140 12.249470 13.922002 11.567506 9.485535 43 H 9.734758 11.177377 13.144219 11.543574 9.235695 44 H 6.030575 7.107204 9.061260 8.306255 6.113485 45 H 4.832611 5.528749 7.345062 6.678527 4.606692 46 H 5.807060 6.876306 8.453201 6.377306 4.041498 47 H 5.372210 6.965019 8.865000 7.545788 5.158445 48 H 6.702997 8.111931 9.924024 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896102 6.869962 5.981330 4.904937 4.824722 48 H 3.557344 5.128182 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658190280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 1530. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000032 0.000000678 0.000000379 2 9 0.000000352 0.000001094 0.000000684 3 9 -0.000000438 0.000000322 -0.000000136 4 8 -0.000000116 -0.000000087 -0.000000154 5 7 0.000000636 -0.000000247 0.000000413 6 7 0.000000676 -0.000000465 0.000000083 7 7 0.000001215 -0.000000493 0.000000400 8 7 -0.000000168 -0.000000061 -0.000000223 9 7 -0.000000394 -0.000002077 -0.000001136 10 6 0.000000988 -0.000000795 0.000000253 11 6 0.000000847 -0.000000242 0.000000536 12 6 0.000000539 0.000000245 0.000000343 13 6 0.000000005 0.000000390 0.000000149 14 6 -0.000000213 0.000000587 0.000000142 15 6 -0.000000633 0.000000881 -0.000000001 16 6 -0.000000123 0.000000558 0.000000232 17 6 -0.000000123 0.000000266 0.000000096 18 6 -0.000000114 0.000000133 -0.000000108 19 6 -0.000000571 -0.000001577 -0.000001168 20 6 -0.000000183 -0.000000497 -0.000000375 21 6 -0.000000030 -0.000000648 -0.000000204 22 6 0.000000034 -0.000001142 -0.000000569 23 6 -0.000000214 -0.000001359 -0.000000674 24 6 -0.000000463 -0.000001130 -0.000000594 25 6 -0.000000366 -0.000000758 -0.000000580 26 6 -0.000000060 0.000000532 0.000000231 27 6 -0.000000230 0.000000325 0.000000051 28 6 -0.000000294 0.000000547 0.000000059 29 6 -0.000000102 0.000000900 0.000000326 30 6 0.000000078 0.000001087 0.000000569 31 6 0.000000095 0.000000900 0.000000468 32 1 0.000001032 -0.000001134 0.000000093 33 1 0.000000910 0.000000215 0.000000584 34 1 -0.000000113 -0.000000219 -0.000000087 35 1 -0.000000050 0.000000940 0.000000388 36 1 -0.000000001 0.000000261 0.000000134 37 1 0.000000108 -0.000000475 -0.000000119 38 1 -0.000000006 -0.000001178 -0.000000534 39 1 -0.000000637 -0.000001297 -0.000000971 40 1 -0.000000506 -0.000000574 -0.000000599 41 1 -0.000000338 0.000000034 -0.000000173 42 1 -0.000000161 0.000001037 0.000000366 43 1 0.000000199 0.000001391 0.000000729 44 1 0.000000638 0.000000491 0.000000602 45 1 0.000000538 0.000000051 0.000000312 46 1 -0.000000796 0.000000540 -0.000000229 47 1 -0.000000792 0.000001050 -0.000000005 48 1 -0.000000689 0.000001000 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 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 0.000000290 RMS 0.000000053 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= 4.46D-11 DEPred=-8.23D-12 R=-5.42D+00 Trust test=-5.42D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00255 0.00308 0.00395 0.00554 Eigenvalues --- 0.00795 0.00937 0.01184 0.01376 0.01619 Eigenvalues --- 0.01795 0.01895 0.02042 0.02068 0.02078 Eigenvalues --- 0.02128 0.02137 0.02173 0.02177 0.02183 Eigenvalues --- 0.02187 0.02202 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02405 Eigenvalues --- 0.02484 0.02497 0.03081 0.04587 0.04628 Eigenvalues --- 0.04843 0.05073 0.05409 0.05538 0.05587 Eigenvalues --- 0.05728 0.05948 0.06494 0.06628 0.07052 Eigenvalues --- 0.07452 0.08495 0.08542 0.09759 0.12630 Eigenvalues --- 0.14940 0.15515 0.15784 0.15891 0.15954 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16011 Eigenvalues --- 0.16020 0.16060 0.16132 0.16863 0.18307 Eigenvalues --- 0.18844 0.19453 0.20646 0.22008 0.22062 Eigenvalues --- 0.22528 0.22904 0.23304 0.23379 0.23901 Eigenvalues --- 0.24180 0.24445 0.24703 0.24928 0.24979 Eigenvalues --- 0.25066 0.25282 0.25796 0.25959 0.27086 Eigenvalues --- 0.27692 0.28956 0.29373 0.29471 0.30881 Eigenvalues --- 0.32097 0.33498 0.34403 0.34472 0.34546 Eigenvalues --- 0.34618 0.34740 0.34810 0.34846 0.35326 Eigenvalues --- 0.35414 0.35456 0.35488 0.35493 0.35504 Eigenvalues --- 0.35677 0.35871 0.35965 0.36367 0.36764 Eigenvalues --- 0.39743 0.40062 0.40808 0.41690 0.42317 Eigenvalues --- 0.42869 0.44041 0.45365 0.45736 0.46580 Eigenvalues --- 0.46755 0.46812 0.47393 0.47511 0.47754 Eigenvalues --- 0.47963 0.48019 0.49063 0.51359 0.52117 Eigenvalues --- 0.52631 0.53799 0.54867 0.56587 0.59238 Eigenvalues --- 0.62689 0.67735 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.25442615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90994264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 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2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 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D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.908374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979470 6.699243 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391325 9.345228 -0.041481 4 8 0 1.083779 8.428255 4.480560 5 7 0 1.110907 11.214543 5.090710 6 7 0 2.125524 10.941222 5.939066 7 7 0 2.681294 12.651141 4.565562 8 7 0 -0.489327 7.380109 6.492310 9 7 0 3.766285 4.199792 11.972319 10 6 0 3.039745 11.827497 5.584280 11 6 0 1.459780 12.231646 4.281598 12 6 0 -0.109698 10.439048 5.114161 13 6 0 -0.053195 9.196326 4.182570 14 6 0 -1.352529 8.344520 4.379681 15 6 0 -1.369748 7.119394 3.455926 16 6 0 -1.475308 7.895685 5.810246 17 6 0 -2.183650 7.277658 8.054299 18 6 0 -0.864030 7.030405 7.772168 19 6 0 2.981167 4.681843 11.262191 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110587 6.362869 10.063662 22 6 0 0.820019 5.787018 10.912852 23 6 0 2.016335 5.273699 10.389925 24 6 0 2.265932 5.345712 9.012289 25 6 0 1.325506 5.920970 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284797 1.974628 28 6 0 1.303018 9.709448 0.659608 29 6 0 0.339168 10.493147 0.044162 30 6 0 -0.779369 10.860555 0.785694 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997286 11.884482 6.084751 33 1 0 0.801820 12.632151 3.523071 34 1 0 0.898478 7.980581 5.330081 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733846 7.070012 8.960870 37 1 0 -1.020691 6.776235 10.485664 38 1 0 0.630826 5.739722 11.979817 39 1 0 3.190900 4.948715 8.607847 40 1 0 1.514017 5.969848 7.105390 41 1 0 1.960984 8.672028 2.421734 42 1 0 0.462288 10.806127 -0.986518 43 1 0 -1.565893 11.471804 0.357049 44 1 0 -0.941701 11.087876 4.836167 45 1 0 -0.251745 10.115187 6.146549 46 1 0 -0.490047 6.497028 3.635565 47 1 0 -2.265126 6.519470 3.637556 48 1 0 -1.371477 7.427380 2.407528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447021 3.884226 5.610097 2.852441 0.000000 6 N 5.938703 5.186196 6.195546 3.086661 1.350503 7 N 7.633033 5.326155 5.677850 4.515755 2.192192 8 N 2.556052 5.270884 7.406097 2.760510 4.384988 9 N 9.349224 12.699490 13.141439 9.011226 10.179111 10 C 7.218949 5.844680 6.183146 4.074168 2.083204 11 C 6.596132 4.018629 5.280928 3.827107 1.345686 12 C 4.088706 3.015387 5.833712 2.422628 1.446312 13 C 4.036806 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879160 2.439833 3.848521 15 C 3.715536 3.808649 5.597486 2.963576 5.059290 16 C 1.737227 4.233803 7.162034 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927566 18 C 2.543225 6.358972 8.775468 4.072177 5.347673 19 C 8.188863 11.582969 12.242061 7.976603 9.179392 20 C 3.982864 7.642706 9.471928 4.748865 6.060385 21 C 4.699270 8.734479 10.829032 6.071521 7.054151 22 C 6.073826 9.959791 11.624425 6.958454 7.964923 23 C 6.764675 10.225737 11.204115 6.763244 8.012185 24 C 6.297186 9.316356 9.898616 5.606792 7.152345 25 C 4.981853 7.997021 8.962250 4.468921 6.128784 26 C 5.267969 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666045 28 C 7.595401 4.078187 1.344839 4.035987 4.683682 29 C 7.844067 3.617362 2.352956 4.949732 5.155932 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006676 6.919656 6.823316 4.796609 3.125399 33 H 6.777026 3.412373 5.102589 4.320767 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249759 35 H 2.845821 2.292979 6.231552 3.357359 4.114145 36 H 2.448617 7.257326 10.605956 6.040883 6.851089 37 H 4.423457 8.746305 11.360561 6.574134 7.303960 38 H 6.770108 10.822139 12.673225 7.979488 8.812715 39 H 7.122450 9.755091 9.735477 5.794968 7.480456 40 H 4.926404 7.377007 7.952397 3.621961 5.632785 41 H 6.561006 4.513734 2.589559 2.251151 3.782915 42 H 8.877529 4.504718 2.597788 5.994119 6.125374 43 H 7.374190 2.555517 4.510069 5.769515 5.444170 44 H 4.150776 2.316426 6.159328 3.361936 2.072206 45 H 3.497303 3.846041 6.772766 2.721192 2.044554 46 H 4.208509 4.651707 5.471308 2.630700 5.189937 47 H 3.463528 4.388896 6.572880 3.945793 5.962631 48 H 4.611342 3.467518 4.882055 3.365634 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194516 11.289932 7.632505 0.000000 10 C 1.321801 1.358184 5.749620 9.975810 0.000000 11 C 2.203544 1.322387 5.676591 11.356841 2.087248 12 C 2.434925 3.603325 3.376466 10.049173 3.473873 13 C 3.297992 4.422653 2.970480 10.011691 4.295827 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743629 6.945678 3.172183 10.364934 6.792624 16 C 4.717826 6.437464 1.305063 8.894102 5.991320 17 C 6.038617 8.044457 2.306737 7.760532 7.354311 18 C 5.252826 7.378639 1.378670 6.862467 6.560366 19 C 8.261212 10.413668 6.486658 1.163213 9.127019 20 C 5.643477 7.883082 2.462904 5.393121 6.869675 21 C 6.555441 8.807160 3.732663 4.832392 7.736383 22 C 7.280709 9.532504 4.877860 3.510304 8.355133 23 C 7.207141 9.422952 5.089862 2.592214 8.191084 24 C 6.385464 8.562430 4.252118 3.510836 7.373165 25 C 5.552362 7.754959 2.871217 4.833495 6.672458 26 C 4.023529 4.382584 4.427011 11.345337 4.659441 27 C 4.397591 4.502675 5.181882 11.508990 4.787752 28 C 5.483289 5.080322 6.531366 12.821912 5.635134 29 C 6.175899 5.530420 7.208053 13.915185 6.306069 30 C 5.916262 5.428608 6.690523 13.790189 6.208626 31 C 4.909045 4.873735 5.365996 12.571947 5.434547 32 H 2.101061 2.151172 6.370650 9.683557 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262192 5.057375 1.907183 8.163211 4.410034 35 H 5.086770 6.131264 3.322081 10.947799 6.144498 36 H 6.908766 8.932608 3.350793 7.717428 8.207886 37 H 6.922235 9.125066 4.073559 5.635897 8.125636 38 H 8.110512 10.341340 5.835953 3.493214 9.152420 39 H 6.645868 8.713617 4.891957 3.494514 7.515480 40 H 5.142842 7.242440 2.525488 5.647371 6.241288 41 H 4.189026 4.576918 4.923685 10.699237 4.595912 42 H 7.123785 6.257288 8.281065 14.916149 7.131750 43 H 6.713195 6.094343 7.452677 14.704720 6.975842 44 H 3.262784 3.955137 4.085951 10.978866 4.118085 45 H 2.525231 4.187278 2.767065 9.223669 3.752607 46 H 5.647848 6.985370 2.990122 9.638211 6.683623 47 H 6.642789 7.932569 3.470416 10.546426 7.752841 48 H 6.086695 6.954835 4.179219 11.326921 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901108 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969533 2.522579 1.504342 2.481248 17 C 7.214558 4.789580 4.817718 3.915581 4.672528 18 C 6.681099 4.387809 4.270114 3.670762 4.346678 19 C 10.394365 8.972019 8.927986 8.919925 9.263363 20 C 7.400315 5.369026 5.282778 4.933532 5.478277 21 C 8.386946 6.411926 6.528324 6.146300 6.769047 22 C 9.269092 7.492034 7.594904 7.344597 7.885179 23 C 9.275475 7.683393 7.628971 7.543355 7.934260 24 C 8.393176 6.839670 6.597860 6.599027 6.872938 25 C 7.414680 5.641179 5.342649 5.237055 5.562506 26 C 3.319244 2.518466 1.525002 2.538022 2.997926 27 C 3.752293 3.588021 2.534616 3.622772 3.664299 28 C 4.416432 4.729812 3.809708 4.770105 4.655261 29 C 4.715296 5.090117 4.354551 5.125930 5.093401 30 C 4.372074 4.400200 3.851721 4.424442 4.634109 31 C 3.676125 3.114036 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220236 6.637704 7.643417 33 H 1.081055 2.858694 3.601511 4.874298 5.925428 34 H 4.414287 2.665914 1.923667 2.470373 3.065770 35 H 4.906064 2.736169 2.168899 1.093365 2.154236 36 H 8.131701 5.747498 5.877011 4.951738 5.671650 37 H 8.625815 6.564995 6.820695 6.312897 7.046759 38 H 10.104198 8.352800 8.556462 8.275309 8.863549 39 H 8.646056 7.296817 6.938978 7.074717 7.214821 40 H 6.869270 5.155113 4.627007 4.613637 4.791257 41 H 4.047367 3.828740 2.726234 3.862666 3.817591 42 H 5.547985 6.138419 5.438442 6.176500 6.056703 43 H 5.013397 5.081064 4.701135 5.099706 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179013 46 H 6.091390 4.227344 2.788595 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882952 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028526 2.502844 3.717696 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270265 1.429001 2.800908 24 C 5.545476 4.944586 3.764671 2.452416 2.425327 25 C 4.161933 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763002 27 C 4.872031 7.236118 6.550269 10.519515 7.365487 28 C 6.126819 8.529473 7.903283 11.853597 8.745242 29 C 6.579275 8.992567 8.553382 12.907191 9.546559 30 C 5.875450 8.224462 7.967938 12.730872 9.097430 31 C 4.534346 6.862833 6.616153 11.491681 7.770012 32 H 6.777547 7.956501 7.074025 8.928403 7.173687 33 H 5.731544 7.623363 7.225610 11.307119 8.092890 34 H 2.423351 4.173126 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408060 39 H 6.187463 5.883551 4.634032 2.675958 3.408617 40 H 3.784483 4.035286 2.687840 4.592437 2.152616 41 H 4.888029 7.130782 6.269193 9.752745 6.897543 42 H 7.643360 10.059197 9.629629 13.924168 10.616585 43 H 6.521825 8.787499 8.671945 13.627232 9.876280 44 H 3.379890 5.139706 5.008913 9.885340 6.130778 45 H 2.556638 3.927256 3.540256 8.132819 4.485823 46 H 2.766987 4.796132 4.187582 8.573777 5.083937 47 H 2.690420 4.482087 4.395355 9.435864 5.582048 48 H 3.436362 5.706843 5.403189 10.241511 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031112 7.922384 6.712233 27 C 8.698125 9.605310 9.359043 8.136722 7.052724 28 C 10.081374 10.988528 10.717451 9.472944 8.413579 29 C 10.846744 11.853577 11.708558 10.518355 9.377556 30 C 10.332335 11.439325 11.457319 10.361670 9.131634 31 C 8.978987 10.109982 10.189790 9.146823 7.884949 32 H 7.949501 8.401467 8.133949 7.370453 6.859903 33 H 9.105807 10.072986 10.137827 9.239444 8.180847 34 H 5.103136 5.998768 5.846267 4.729812 3.535613 35 H 6.804426 8.074368 8.403189 7.546269 6.171282 36 H 2.932182 4.252795 5.275714 5.289011 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040142 8.662781 7.388693 6.406022 42 H 11.923808 12.919537 12.745441 11.534530 10.415728 43 H 11.065147 12.224335 12.325074 11.274975 10.012222 44 H 7.095291 8.254021 8.567313 7.791107 6.554737 45 H 5.426195 6.526820 6.825718 6.107295 4.917461 46 H 6.440685 7.428277 7.307521 6.150618 4.920045 47 H 6.779484 7.936280 8.091807 7.127127 5.814770 48 H 7.831949 8.934986 8.935003 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627581 5.616189 6.435994 7.197663 7.207279 33 H 3.174592 3.708350 4.122233 4.110011 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106816 36 H 7.302185 8.312430 9.600722 10.033392 9.220722 37 H 8.340735 9.143877 10.514501 11.166450 10.527551 38 H 10.055681 10.629309 12.014895 12.850680 12.390318 39 H 8.144519 8.173824 9.455325 10.592912 10.578230 40 H 5.893330 6.117162 7.455014 8.467671 8.313676 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995761 4.060093 45 H 3.463043 4.490919 5.717380 6.142569 5.438081 46 H 3.324182 3.653408 4.731918 5.436427 5.219755 47 H 4.007318 4.726402 5.637002 5.956923 5.402371 48 H 2.666397 3.192197 3.926319 4.232107 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117133 4.163198 0.000000 34 H 4.434950 5.041089 4.991165 0.000000 35 H 2.835414 7.123698 4.775367 3.474570 0.000000 36 H 7.861000 8.761240 8.544472 5.215894 5.207856 37 H 9.150475 8.404898 9.278524 5.631492 6.818175 38 H 11.044738 9.156578 10.911067 7.022256 8.942666 39 H 9.441049 7.424360 9.518289 5.019080 8.084059 40 H 7.126732 6.495477 7.597797 2.752029 5.630490 41 H 3.369655 5.280538 4.270735 3.172617 4.523838 42 H 3.390749 7.978841 4.877092 6.933497 6.066687 43 H 2.136509 7.995364 4.120214 6.556890 4.579168 44 H 2.813190 5.156271 2.673737 3.644927 2.556441 45 H 4.109454 4.603096 3.785200 2.558549 3.022969 46 H 4.246878 7.426932 6.270670 2.645811 3.063032 47 H 4.426060 8.601739 6.839893 3.874001 2.512152 48 H 3.062200 7.887417 5.749547 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804055 10.085866 7.324189 5.425698 42 H 11.096141 12.249498 13.922022 11.567473 9.485500 43 H 9.734764 11.177409 13.144242 11.543545 9.235664 44 H 6.030606 7.107272 9.061310 8.306218 6.113440 45 H 4.832631 5.528816 7.345111 6.678490 4.606640 46 H 5.807050 6.876293 8.453190 6.377321 4.041520 47 H 5.372194 6.964993 8.864980 7.545812 5.158477 48 H 6.702989 8.111925 9.924018 8.087213 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996184 4.538669 0.000000 45 H 4.566522 7.201935 6.089803 1.771797 0.000000 46 H 3.494505 6.390534 6.054297 4.766689 4.410545 47 H 4.896094 6.869954 5.981326 4.904942 4.824721 48 H 3.557337 5.128174 4.538681 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660821863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000031 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000056 0.000000740 0.000000326 2 9 0.000000275 0.000001115 0.000000636 3 9 -0.000000451 0.000000350 -0.000000134 4 8 -0.000000120 -0.000000003 -0.000000297 5 7 0.000000687 -0.000000018 0.000000234 6 7 0.000000959 -0.000000693 0.000000407 7 7 0.000000885 -0.000000563 0.000000298 8 7 -0.000000318 0.000000266 -0.000000063 9 7 -0.000000453 -0.000002042 -0.000001191 10 6 0.000000826 -0.000000854 0.000000166 11 6 0.000001024 0.000000027 0.000000522 12 6 0.000000524 -0.000000043 0.000000344 13 6 0.000000097 0.000000449 0.000000168 14 6 -0.000000192 0.000000617 0.000000253 15 6 -0.000000662 0.000000763 -0.000000013 16 6 -0.000000042 0.000000324 -0.000000026 17 6 0.000000032 0.000000398 0.000000012 18 6 -0.000000161 -0.000000338 0.000000097 19 6 -0.000000174 -0.000001835 -0.000000804 20 6 -0.000000189 -0.000000435 -0.000000272 21 6 -0.000000069 -0.000000640 -0.000000468 22 6 -0.000000081 -0.000001001 -0.000000529 23 6 -0.000000418 -0.000001254 -0.000000732 24 6 -0.000000513 -0.000001138 -0.000000928 25 6 -0.000000385 -0.000000714 -0.000000520 26 6 0.000000054 0.000000486 0.000000236 27 6 -0.000000177 0.000000340 -0.000000039 28 6 -0.000000329 0.000000520 0.000000163 29 6 -0.000000096 0.000000905 0.000000310 30 6 0.000000100 0.000001093 0.000000480 31 6 0.000000086 0.000000976 0.000000471 32 1 0.000001019 -0.000001143 0.000000094 33 1 0.000000928 0.000000186 0.000000675 34 1 -0.000000284 -0.000000115 -0.000000037 35 1 -0.000000009 0.000000985 0.000000406 36 1 0.000000086 0.000000299 0.000000165 37 1 0.000000154 -0.000000426 -0.000000124 38 1 0.000000051 -0.000001165 -0.000000478 39 1 -0.000000611 -0.000001372 -0.000000933 40 1 -0.000000546 -0.000000650 -0.000000558 41 1 -0.000000342 0.000000060 -0.000000175 42 1 -0.000000159 0.000001037 0.000000379 43 1 0.000000187 0.000001395 0.000000735 44 1 0.000000669 0.000000457 0.000000555 45 1 0.000000531 0.000000092 0.000000411 46 1 -0.000000816 0.000000550 -0.000000245 47 1 -0.000000815 0.000001016 -0.000000024 48 1 -0.000000703 0.000000994 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000614 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 0.000000062 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= -2.64D-11 DEPred=-1.91D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00266 0.00304 0.00397 0.00512 Eigenvalues --- 0.00802 0.00944 0.01225 0.01352 0.01622 Eigenvalues --- 0.01795 0.01901 0.02044 0.02067 0.02078 Eigenvalues --- 0.02128 0.02139 0.02173 0.02179 0.02184 Eigenvalues --- 0.02186 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02406 Eigenvalues --- 0.02485 0.02496 0.03091 0.04604 0.04625 Eigenvalues --- 0.04889 0.05078 0.05399 0.05538 0.05587 Eigenvalues --- 0.05703 0.05966 0.06518 0.06633 0.07047 Eigenvalues --- 0.07451 0.08487 0.08543 0.09773 0.12618 Eigenvalues --- 0.14882 0.15532 0.15797 0.15906 0.15957 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16064 0.16130 0.16864 0.18396 Eigenvalues --- 0.18913 0.19463 0.20695 0.22028 0.22113 Eigenvalues --- 0.22579 0.22904 0.23276 0.23361 0.23884 Eigenvalues --- 0.24162 0.24488 0.24706 0.24926 0.24977 Eigenvalues --- 0.25068 0.25245 0.25797 0.25982 0.27071 Eigenvalues --- 0.27647 0.28917 0.29369 0.29465 0.30878 Eigenvalues --- 0.32133 0.33493 0.34424 0.34474 0.34545 Eigenvalues --- 0.34641 0.34736 0.34814 0.34863 0.35327 Eigenvalues --- 0.35414 0.35457 0.35488 0.35493 0.35501 Eigenvalues --- 0.35678 0.35868 0.35966 0.36385 0.36773 Eigenvalues --- 0.39746 0.40090 0.40863 0.41690 0.42322 Eigenvalues --- 0.42875 0.44082 0.45364 0.45669 0.46575 Eigenvalues --- 0.46772 0.46815 0.47399 0.47507 0.47763 Eigenvalues --- 0.47975 0.48026 0.49066 0.51429 0.52185 Eigenvalues --- 0.52551 0.53771 0.54846 0.56470 0.59232 Eigenvalues --- 0.62627 0.67776 1.25852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.75528076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89125289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.217895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391343 9.345251 -0.041472 4 8 0 1.083784 8.428249 4.480558 5 7 0 1.110896 11.214546 5.090710 6 7 0 2.125530 10.941221 5.939044 7 7 0 2.681254 12.651176 4.565566 8 7 0 -0.489325 7.380097 6.492305 9 7 0 3.766274 4.199777 11.972323 10 6 0 3.039734 11.827515 5.584261 11 6 0 1.459742 12.231671 4.281614 12 6 0 -0.109700 10.439037 5.114166 13 6 0 -0.053191 9.196319 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369737 7.119384 3.455920 16 6 0 -1.475305 7.895674 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030402 7.772166 19 6 0 2.981159 4.681830 11.262194 20 6 0 0.123641 6.433669 8.681928 21 6 0 -0.110562 6.362921 10.063668 22 6 0 0.820041 5.787067 10.912859 23 6 0 2.016329 5.273690 10.389927 24 6 0 2.265903 5.345648 9.012283 25 6 0 1.325480 5.920910 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284806 1.974632 28 6 0 1.303032 9.709463 0.659615 29 6 0 0.339179 10.493159 0.044168 30 6 0 -0.779362 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884503 6.084717 33 1 0 0.801764 12.632183 3.523107 34 1 0 0.898482 7.980574 5.330078 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020643 6.776334 10.485672 38 1 0 0.630868 5.739815 11.979830 39 1 0 3.190850 4.948606 8.607837 40 1 0 1.513972 5.969746 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462302 10.806143 -0.986510 43 1 0 -1.565888 11.471805 0.357051 44 1 0 -0.941710 11.087858 4.836177 45 1 0 -0.251739 10.115171 6.146553 46 1 0 -0.490036 6.497019 3.635560 47 1 0 -2.265115 6.519458 3.637547 48 1 0 -1.371465 7.427371 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246567 4.795765 0.000000 5 N 5.447006 3.884220 5.610088 2.852450 0.000000 6 N 5.938703 5.186189 6.195510 3.086656 1.350503 7 N 7.633016 5.326138 5.677850 4.515778 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141446 9.011230 10.179127 10 C 7.218944 5.844666 6.183115 4.074176 2.083204 11 C 6.596109 4.018615 5.280944 3.827132 1.345686 12 C 4.088689 3.015391 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882668 1.404080 2.500612 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597495 2.963575 5.059292 16 C 1.737227 4.233802 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977102 5.927553 18 C 2.543225 6.358968 8.775471 4.072177 5.347671 19 C 8.188863 11.582970 12.242068 7.976608 9.179405 20 C 3.982864 7.642704 9.471931 4.748866 6.060388 21 C 4.699271 8.734459 10.829020 6.071504 7.054115 22 C 6.073827 9.959776 11.624415 6.958441 7.964895 23 C 6.764674 10.225738 11.204120 6.763248 8.012196 24 C 6.297184 9.316373 9.898638 5.606814 7.152394 25 C 4.981851 7.997038 8.962272 4.468945 6.128835 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035987 4.683673 29 C 7.844066 3.617362 2.352956 4.949732 5.155922 30 C 6.931793 2.343703 3.610226 4.799942 4.715031 31 C 5.611421 1.354431 4.068847 3.688101 3.682622 32 H 8.006678 6.919641 6.823271 4.796612 3.125399 33 H 6.776993 3.412356 5.102636 4.320799 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249768 35 H 2.845819 2.292979 6.231553 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851072 37 H 4.423458 8.746269 11.360535 6.574103 7.303890 38 H 6.770110 10.822114 12.673205 7.979467 8.812666 39 H 7.122447 9.755120 9.735515 5.795005 7.480535 40 H 4.926400 7.377040 7.952438 3.622013 5.632876 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877528 4.504718 2.597788 5.994119 6.125363 43 H 7.374185 2.555516 4.510069 5.769515 5.444160 44 H 4.150745 2.316431 6.159333 3.361935 2.072204 45 H 3.497290 3.846050 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471319 2.630699 5.189942 47 H 3.463543 4.388897 6.572890 3.945793 5.962633 48 H 4.611350 3.467521 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194540 11.289972 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975850 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376463 10.049172 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051328 5.733610 15 C 5.743626 6.945687 3.172181 10.364933 6.792626 16 C 4.717834 6.437469 1.305063 8.894103 5.991329 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252837 7.378645 1.378670 6.862467 6.560379 19 C 8.261235 10.413705 6.486659 1.163213 9.127057 20 C 5.643491 7.883096 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732659 4.832392 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207162 9.422983 5.089863 2.592214 8.191117 24 C 6.385526 8.562509 4.252123 3.510836 7.373246 25 C 5.552426 7.755033 2.871223 4.833495 6.672536 26 C 4.023511 4.382583 4.427013 11.345341 4.659426 27 C 4.397563 4.502679 5.181884 11.508995 4.787731 28 C 5.483257 5.080318 6.531368 12.821918 5.635106 29 C 6.175870 5.530406 7.208055 13.915190 6.306039 30 C 5.916240 5.428590 6.690524 13.790193 6.208600 31 C 4.909028 4.873721 5.365997 12.571950 5.434528 32 H 2.101061 2.151171 6.370671 9.683609 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262195 5.057399 1.907185 8.163215 4.410048 35 H 5.086772 6.131259 3.322081 10.947800 6.144497 36 H 6.908766 8.932591 3.350793 7.717423 8.207883 37 H 6.922176 9.124992 4.073550 5.635899 8.125573 38 H 8.110471 10.341292 5.835948 3.493214 9.152379 39 H 6.645962 8.713738 4.891964 3.494513 7.515600 40 H 5.142947 7.242562 2.525499 5.647372 6.241411 41 H 4.188997 4.576931 4.923688 10.699244 4.595895 42 H 7.123754 6.257271 8.281067 14.916155 7.131717 43 H 6.713176 6.094319 7.452678 14.704723 6.975815 44 H 3.262787 3.955132 4.085940 10.978860 4.118085 45 H 2.525238 4.187277 2.767061 9.223661 3.752611 46 H 5.647845 6.985387 2.990120 9.638211 6.683629 47 H 6.642789 7.932576 3.470415 10.546425 7.752844 48 H 6.086687 6.954842 4.179218 11.326921 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522578 1.504342 2.481249 17 C 7.214539 4.789561 4.817712 3.915581 4.672536 18 C 6.681097 4.387797 4.270111 3.670762 4.346681 19 C 10.394388 8.972017 8.927988 8.919926 9.263362 20 C 7.400321 5.369017 5.282776 4.933532 5.478279 21 C 8.386908 6.411887 6.528304 6.146294 6.769054 22 C 9.269064 7.492002 7.594889 7.344593 7.885185 23 C 9.275493 7.683388 7.628972 7.543356 7.934260 24 C 8.393238 6.839694 6.597878 6.599032 6.872931 25 C 7.414740 5.641206 5.342670 5.237061 5.562499 26 C 3.319252 2.518466 1.525002 2.538023 2.997931 27 C 3.752310 3.588020 2.534615 3.622774 3.664306 28 C 4.416444 4.729811 3.809707 4.770108 4.655268 29 C 4.715298 5.090118 4.354551 5.125932 5.093408 30 C 4.372068 4.400201 3.851722 4.424444 4.634115 31 C 3.676120 3.114038 2.564715 3.127944 3.614916 32 H 3.132222 4.460789 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414308 2.665912 1.923667 2.470372 3.065768 35 H 4.906058 2.736169 2.168899 1.093365 2.154236 36 H 8.131676 5.747477 5.877004 4.951738 5.671660 37 H 8.625738 6.564929 6.820659 6.312885 7.046770 38 H 10.104146 8.352753 8.556438 8.275302 8.863559 39 H 8.646154 7.296862 6.939010 7.074726 7.214810 40 H 6.869373 5.155172 4.627049 4.613648 4.791241 41 H 4.047391 3.828737 2.726233 3.862669 3.817598 42 H 5.547986 6.138420 5.438442 6.176503 6.056711 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811250 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091408 4.227343 2.788597 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171265 1.092978 48 H 5.882963 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327704 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161937 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519521 7.365489 28 C 6.126821 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992566 8.553382 12.907196 9.546560 30 C 5.875450 8.224458 7.967937 12.730876 9.097429 31 C 4.534346 6.862827 6.616151 11.491684 7.770011 32 H 6.777559 7.956510 7.074044 8.928453 7.173715 33 H 5.731539 7.623334 7.225601 11.307137 8.092889 34 H 2.423350 4.173124 3.158015 7.099948 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741437 2.729871 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187468 5.883545 4.634031 2.675958 3.408617 40 H 3.784489 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059196 9.629630 13.924174 10.616586 43 H 6.521824 8.787494 8.671943 13.627235 9.876279 44 H 3.379876 5.139676 5.008893 9.885332 6.130762 45 H 2.556636 3.927236 3.540242 8.132811 4.485810 46 H 2.766988 4.796142 4.187585 8.573777 5.083939 47 H 2.690422 4.482100 4.395360 9.435863 5.582051 48 H 3.436362 5.706851 5.403192 10.241511 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031115 7.922403 6.712254 27 C 8.698110 9.605298 9.359047 8.136743 7.052746 28 C 10.081360 10.988517 10.717455 9.472965 8.413601 29 C 10.846728 11.853564 11.708561 10.518375 9.377576 30 C 10.332318 11.439311 11.457322 10.361689 9.131653 31 C 8.978969 10.109967 10.189792 9.146841 7.884968 32 H 7.949484 8.401461 8.133993 7.370545 6.859990 33 H 9.105764 10.072954 10.137840 9.239500 8.180900 34 H 5.103121 5.998756 5.846270 4.729832 3.535637 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662786 7.388716 6.406045 42 H 11.923793 12.919524 12.745444 11.534550 10.415748 43 H 11.065129 12.224320 12.325076 11.274992 10.012240 44 H 7.095245 8.253982 8.567303 7.791124 6.554756 45 H 5.426150 6.526782 6.825708 6.107314 4.917483 46 H 6.440695 7.428285 7.307521 6.150610 4.920035 47 H 6.779502 7.936294 8.091807 7.127113 5.814754 48 H 7.831954 8.934991 8.935003 7.822204 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446008 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616160 6.435955 7.197624 7.207247 33 H 3.174617 3.708392 4.122275 4.110039 3.623814 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340702 9.143847 10.514472 11.166419 10.527518 38 H 10.055658 10.629287 12.014874 12.850657 12.390294 39 H 8.144553 8.173861 9.455361 10.592947 10.578263 40 H 5.893371 6.117205 7.455055 8.467709 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745766 3.997080 4.937866 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142570 5.438085 46 H 3.324187 3.653417 4.731927 5.436435 5.219761 47 H 4.007322 4.726409 5.637010 5.956931 5.402376 48 H 2.666401 3.192205 3.926328 4.232115 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471494 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434949 5.041101 4.991189 0.000000 35 H 2.835414 7.123698 4.775358 3.474569 0.000000 36 H 7.860994 8.761246 8.544435 5.215891 5.207855 37 H 9.150440 8.404842 9.278441 5.631464 6.818161 38 H 11.044714 9.156544 10.911009 7.022238 8.942657 39 H 9.441081 7.424496 9.518381 5.019112 8.084070 40 H 7.126768 6.495608 7.597893 2.752081 5.630502 41 H 3.369655 5.280511 4.270781 3.172617 4.523839 42 H 3.390749 7.978797 4.877120 6.933497 6.066688 43 H 2.136509 7.995332 4.120213 6.556890 4.579168 44 H 2.813196 5.156272 2.673723 3.644922 2.556434 45 H 4.109458 4.603101 3.785193 2.558543 3.022977 46 H 4.246883 7.426935 6.270696 2.645809 3.063032 47 H 4.426063 8.601743 6.839902 3.873999 2.512152 48 H 3.062205 7.887410 5.749567 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804028 10.085846 7.324228 5.425744 42 H 11.096140 12.249468 13.922000 11.567507 9.485537 43 H 9.734759 11.177375 13.144217 11.543576 9.235697 44 H 6.030573 7.107198 9.061255 8.306256 6.113487 45 H 4.832610 5.528744 7.345057 6.678528 4.606694 46 H 5.807061 6.876307 8.453202 6.377307 4.041497 47 H 5.372210 6.965021 8.865002 7.545788 5.158444 48 H 6.702998 8.111932 9.924025 8.087206 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996191 4.538676 0.000000 45 H 4.566516 7.201936 6.089809 1.771797 0.000000 46 H 3.494515 6.390542 6.054302 4.766686 4.410543 47 H 4.896102 6.869962 5.981330 4.904936 4.824723 48 H 3.557344 5.128183 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658220571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000035 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2613 448. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000074 0.000000668 0.000000423 2 9 0.000000391 0.000001071 0.000000695 3 9 -0.000000422 0.000000317 -0.000000146 4 8 -0.000000074 -0.000000138 -0.000000136 5 7 0.000000571 -0.000000293 0.000000441 6 7 0.000000706 -0.000000496 0.000000127 7 7 0.000001280 -0.000000578 0.000000511 8 7 -0.000000121 -0.000000098 -0.000000261 9 7 -0.000000450 -0.000002048 -0.000001185 10 6 0.000000986 -0.000000673 0.000000135 11 6 0.000000851 -0.000000195 0.000000493 12 6 0.000000533 0.000000262 0.000000313 13 6 -0.000000011 0.000000378 0.000000138 14 6 -0.000000206 0.000000523 0.000000133 15 6 -0.000000641 0.000000923 0.000000007 16 6 -0.000000159 0.000000612 0.000000248 17 6 -0.000000156 0.000000275 0.000000073 18 6 -0.000000124 0.000000147 -0.000000034 19 6 -0.000000362 -0.000001690 -0.000000982 20 6 -0.000000171 -0.000000504 -0.000000395 21 6 -0.000000049 -0.000000623 -0.000000244 22 6 -0.000000088 -0.000001095 -0.000000533 23 6 -0.000000270 -0.000001333 -0.000000739 24 6 -0.000000442 -0.000001114 -0.000000706 25 6 -0.000000426 -0.000000729 -0.000000595 26 6 -0.000000089 0.000000558 0.000000207 27 6 -0.000000196 0.000000313 0.000000038 28 6 -0.000000320 0.000000564 0.000000056 29 6 -0.000000085 0.000000896 0.000000320 30 6 0.000000084 0.000001080 0.000000586 31 6 0.000000046 0.000000911 0.000000471 32 1 0.000001010 -0.000001152 0.000000095 33 1 0.000000888 0.000000230 0.000000571 34 1 -0.000000128 -0.000000217 -0.000000066 35 1 -0.000000047 0.000000956 0.000000376 36 1 -0.000000007 0.000000256 0.000000124 37 1 0.000000127 -0.000000482 -0.000000109 38 1 0.000000008 -0.000001177 -0.000000504 39 1 -0.000000616 -0.000001324 -0.000000970 40 1 -0.000000495 -0.000000591 -0.000000592 41 1 -0.000000354 0.000000042 -0.000000174 42 1 -0.000000162 0.000001039 0.000000363 43 1 0.000000196 0.000001391 0.000000727 44 1 0.000000635 0.000000497 0.000000600 45 1 0.000000536 0.000000044 0.000000324 46 1 -0.000000785 0.000000540 -0.000000226 47 1 -0.000000782 0.000001056 -0.000000007 48 1 -0.000000686 0.000000997 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 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 0.000000202 RMS 0.000000049 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= -2.09D-11 DEPred=-2.22D-11 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00258 0.00307 0.00397 0.00535 Eigenvalues --- 0.00798 0.00939 0.01190 0.01379 0.01620 Eigenvalues --- 0.01795 0.01898 0.02043 0.02068 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02178 0.02184 Eigenvalues --- 0.02186 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02403 Eigenvalues --- 0.02484 0.02497 0.03084 0.04594 0.04628 Eigenvalues --- 0.04857 0.05073 0.05411 0.05538 0.05586 Eigenvalues --- 0.05721 0.05957 0.06515 0.06637 0.07057 Eigenvalues --- 0.07456 0.08502 0.08544 0.09769 0.12620 Eigenvalues --- 0.14923 0.15521 0.15787 0.15888 0.15954 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16065 0.16136 0.16877 0.18331 Eigenvalues --- 0.18843 0.19431 0.20612 0.22018 0.22077 Eigenvalues --- 0.22529 0.22907 0.23277 0.23369 0.23890 Eigenvalues --- 0.24175 0.24463 0.24709 0.24921 0.24976 Eigenvalues --- 0.25068 0.25244 0.25799 0.25971 0.27037 Eigenvalues --- 0.27619 0.28987 0.29372 0.29464 0.30912 Eigenvalues --- 0.32145 0.33507 0.34412 0.34477 0.34544 Eigenvalues --- 0.34627 0.34739 0.34814 0.34898 0.35326 Eigenvalues --- 0.35414 0.35457 0.35487 0.35493 0.35504 Eigenvalues --- 0.35678 0.35880 0.35966 0.36383 0.36770 Eigenvalues --- 0.39744 0.40085 0.40827 0.41692 0.42317 Eigenvalues --- 0.42865 0.44045 0.45367 0.45711 0.46586 Eigenvalues --- 0.46759 0.46813 0.47370 0.47521 0.47756 Eigenvalues --- 0.47988 0.48024 0.49096 0.51358 0.52132 Eigenvalues --- 0.52572 0.53765 0.54798 0.56430 0.59229 Eigenvalues --- 0.62715 0.67702 1.25831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.80274409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90870833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.231055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391329 9.345235 -0.041479 4 8 0 1.083780 8.428253 4.480560 5 7 0 1.110904 11.214544 5.090710 6 7 0 2.125524 10.941222 5.939062 7 7 0 2.681285 12.651149 4.565564 8 7 0 -0.489327 7.380106 6.492309 9 7 0 3.766283 4.199789 11.972319 10 6 0 3.039742 11.827500 5.584277 11 6 0 1.459771 12.231652 4.281603 12 6 0 -0.109699 10.439045 5.114162 13 6 0 -0.053194 9.196324 4.182570 14 6 0 -1.352527 8.344517 4.379679 15 6 0 -1.369744 7.119391 3.455925 16 6 0 -1.475307 7.895682 5.810245 17 6 0 -2.183648 7.277660 8.054299 18 6 0 -0.864029 7.030405 7.772167 19 6 0 2.981166 4.681840 11.262191 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110580 6.362884 10.063664 22 6 0 0.820025 5.787031 10.912854 23 6 0 2.016334 5.273697 10.389925 24 6 0 2.265924 5.345695 9.012286 25 6 0 1.325499 5.920954 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303022 9.709452 0.659610 29 6 0 0.339170 10.493150 0.044164 30 6 0 -0.779368 10.860555 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997285 11.884485 6.084745 33 1 0 0.801808 12.632159 3.523080 34 1 0 0.898479 7.980580 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070016 8.960871 37 1 0 -1.020678 6.776262 10.485667 38 1 0 0.630838 5.739748 11.979820 39 1 0 3.190886 4.948686 8.607843 40 1 0 1.514005 5.969821 7.105386 41 1 0 1.960988 8.672031 2.421735 42 1 0 0.462291 10.806131 -0.986516 43 1 0 -1.565893 11.471804 0.357049 44 1 0 -0.941703 11.087872 4.836168 45 1 0 -0.251745 10.115183 6.146549 46 1 0 -0.490043 6.497026 3.635564 47 1 0 -2.265123 6.519467 3.637553 48 1 0 -1.371473 7.427378 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447016 3.884225 5.610095 2.852444 0.000000 6 N 5.938701 5.186195 6.195538 3.086660 1.350503 7 N 7.633028 5.326152 5.677851 4.515760 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384990 9 N 9.349224 12.699490 13.141440 9.011226 10.179114 10 C 7.218946 5.844677 6.183139 4.074170 2.083204 11 C 6.596126 4.018627 5.280932 3.827113 1.345686 12 C 4.088701 3.015387 5.833712 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879161 2.439833 3.848521 15 C 3.715539 3.808649 5.597489 2.963576 5.059290 16 C 1.737227 4.233802 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358970 8.775469 4.072177 5.347672 19 C 8.188863 11.582968 12.242063 7.976604 9.179394 20 C 3.982864 7.642705 9.471929 4.748865 6.060385 21 C 4.699271 8.734473 10.829029 6.071516 7.054140 22 C 6.073827 9.959786 11.624423 6.958450 7.964914 23 C 6.764675 10.225736 11.204116 6.763245 8.012187 24 C 6.297186 9.316360 9.898622 5.606797 7.152357 25 C 4.981852 7.997025 8.962256 4.468927 6.128797 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595401 4.078187 1.344839 4.035988 4.683680 29 C 7.844067 3.617362 2.352956 4.949733 5.155930 30 C 6.931795 2.343703 3.610226 4.799942 4.715040 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919653 6.823306 4.796609 3.125399 33 H 6.777018 3.412370 5.102600 4.320775 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292978 6.231552 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851084 37 H 4.423458 8.746295 11.360555 6.574126 7.303940 38 H 6.770109 10.822132 12.673220 7.979482 8.812701 39 H 7.122449 9.755098 9.735487 5.794977 7.480476 40 H 4.926403 7.377014 7.952409 3.621975 5.632808 41 H 6.561007 4.513734 2.589559 2.251151 3.782915 42 H 8.877528 4.504718 2.597788 5.994119 6.125372 43 H 7.374188 2.555517 4.510069 5.769515 5.444168 44 H 4.150768 2.316426 6.159328 3.361936 2.072205 45 H 3.497298 3.846042 6.772766 2.721192 2.044554 46 H 4.208511 4.651708 5.471311 2.630699 5.189938 47 H 3.463533 4.388895 6.572883 3.945793 5.962631 48 H 4.611345 3.467519 4.882058 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194520 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975817 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434926 3.603325 3.376465 10.049173 3.473873 13 C 3.297991 4.422654 2.970481 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172182 10.364933 6.792624 16 C 4.717827 6.437464 1.305063 8.894102 5.991321 17 C 6.038615 8.044453 2.306737 7.760532 7.354309 18 C 5.252827 7.378639 1.378670 6.862467 6.560367 19 C 8.261216 10.413675 6.486658 1.163213 9.127026 20 C 5.643479 7.883084 2.462904 5.393121 6.869678 21 C 6.555432 8.807150 3.732662 4.832392 7.736373 22 C 7.280701 9.532496 4.877859 3.510305 8.355126 23 C 7.207145 9.422957 5.089862 2.592214 8.191090 24 C 6.385479 8.562448 4.252119 3.510836 7.373184 25 C 5.552377 7.754976 2.871218 4.833496 6.672477 26 C 4.023525 4.382585 4.427012 11.345338 4.659438 27 C 4.397585 4.502676 5.181883 11.508991 4.787747 28 C 5.483282 5.080322 6.531367 12.821913 5.635129 29 C 6.175893 5.530418 7.208053 13.915186 6.306063 30 C 5.916257 5.428606 6.690523 13.790189 6.208621 31 C 4.909042 4.873733 5.365996 12.571947 5.434544 32 H 2.101061 2.151171 6.370653 9.683566 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057380 1.907184 8.163211 4.410036 35 H 5.086770 6.131263 3.322082 10.947799 6.144498 36 H 6.908764 8.932602 3.350793 7.717427 8.207883 37 H 6.922217 9.125044 4.073557 5.635898 8.125616 38 H 8.110498 10.341324 5.835951 3.493214 9.152406 39 H 6.645891 8.713647 4.891958 3.494514 7.515510 40 H 5.142869 7.242471 2.525491 5.647371 6.241319 41 H 4.189020 4.576921 4.923686 10.699239 4.595908 42 H 7.123779 6.257285 8.281066 14.916150 7.131744 43 H 6.713191 6.094339 7.452677 14.704720 6.975837 44 H 3.262785 3.955136 4.085949 10.978865 4.118085 45 H 2.525233 4.187278 2.767064 9.223667 3.752608 46 H 5.647847 6.985374 2.990121 9.638210 6.683624 47 H 6.642789 7.932571 3.470415 10.546425 7.752841 48 H 6.086693 6.954837 4.179218 11.326921 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214553 4.789575 4.817716 3.915581 4.672530 18 C 6.681097 4.387806 4.270113 3.670762 4.346679 19 C 10.394369 8.972019 8.927986 8.919925 9.263362 20 C 7.400316 5.369023 5.282777 4.933532 5.478277 21 C 8.386935 6.411916 6.528318 6.146298 6.769049 22 C 9.269083 7.492026 7.594900 7.344596 7.885180 23 C 9.275478 7.683392 7.628971 7.543355 7.934259 24 C 8.393191 6.839676 6.597864 6.599028 6.872935 25 C 7.414695 5.641186 5.342654 5.237056 5.562503 26 C 3.319247 2.518466 1.525002 2.538022 2.997927 27 C 3.752298 3.588021 2.534616 3.622773 3.664301 28 C 4.416435 4.729812 3.809708 4.770106 4.655263 29 C 4.715297 5.090117 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851721 4.424442 4.634111 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414291 2.665914 1.923667 2.470373 3.065770 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131694 5.747493 5.877009 4.951738 5.671653 37 H 8.625793 6.564977 6.820686 6.312894 7.046762 38 H 10.104182 8.352788 8.556456 8.275307 8.863552 39 H 8.646080 7.296829 6.938986 7.074718 7.214817 40 H 6.869296 5.155129 4.627017 4.613639 4.791252 41 H 4.047373 3.828739 2.726234 3.862667 3.817593 42 H 5.547986 6.138419 5.438442 6.176501 6.056705 43 H 5.013396 5.081064 4.701135 5.099706 5.346493 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179013 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327703 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745243 29 C 6.579275 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224461 7.967937 12.730873 9.097429 31 C 4.534345 6.862831 6.616152 11.491681 7.770011 32 H 6.777548 7.956501 7.074027 8.928412 7.173691 33 H 5.731543 7.623355 7.225607 11.307122 8.092889 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634031 2.675958 3.408617 40 H 3.784484 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130783 6.269194 9.752746 6.897544 42 H 7.643360 10.059196 9.629630 13.924169 10.616585 43 H 6.521824 8.787497 8.671944 13.627232 9.876279 44 H 3.379887 5.139699 5.008909 9.885339 6.130775 45 H 2.556637 3.927250 3.540252 8.132818 4.485820 46 H 2.766988 4.796135 4.187583 8.573776 5.083937 47 H 2.690421 4.482091 4.395356 9.435863 5.582048 48 H 3.436362 5.706845 5.403190 10.241510 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031113 7.922389 6.712238 27 C 8.698121 9.605307 9.359044 8.136727 7.052730 28 C 10.081370 10.988525 10.717452 9.472949 8.413585 29 C 10.846740 11.853573 11.708559 10.518360 9.377561 30 C 10.332330 11.439321 11.457320 10.361675 9.131639 31 C 8.978982 10.109977 10.189790 9.146827 7.884953 32 H 7.949493 8.401461 8.133957 7.370474 6.859923 33 H 9.105795 10.072977 10.137830 9.239458 8.180860 34 H 5.103132 5.998764 5.846267 4.729816 3.535619 35 H 6.804424 8.074367 8.403189 7.546270 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247584 9.040140 8.662782 7.388699 6.406028 42 H 11.923804 12.919533 12.745441 11.534535 10.415733 43 H 11.065142 12.224330 12.325074 11.274979 10.012226 44 H 7.095280 8.254012 8.567311 7.791112 6.554743 45 H 5.426184 6.526810 6.825717 6.107301 4.917468 46 H 6.440688 7.428278 7.307520 6.150615 4.920041 47 H 6.779489 7.936284 8.091806 7.127123 5.814765 48 H 7.831950 8.934987 8.935002 7.822206 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627577 5.616183 6.435986 7.197655 7.207273 33 H 3.174599 3.708360 4.122244 4.110018 3.623807 34 H 3.195849 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340726 9.143870 10.514494 11.166442 10.527542 38 H 10.055675 10.629303 12.014889 12.850674 12.390311 39 H 8.144528 8.173833 9.455334 10.592921 10.578238 40 H 5.893340 6.117173 7.455025 8.467681 8.313685 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324183 3.653410 4.731920 5.436429 5.219756 47 H 4.007319 4.726404 5.637004 5.956925 5.402372 48 H 2.666398 3.192199 3.926322 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471512 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041090 4.991171 0.000000 35 H 2.835413 7.123697 4.775366 3.474570 0.000000 36 H 7.860998 8.761239 8.544462 5.215893 5.207856 37 H 9.150465 8.404880 9.278502 5.631484 6.818172 38 H 11.044731 9.156565 10.911050 7.022251 8.942664 39 H 9.441057 7.424393 9.518312 5.019087 8.084061 40 H 7.126741 6.495510 7.597822 2.752042 5.630493 41 H 3.369655 5.280531 4.270746 3.172618 4.523838 42 H 3.390749 7.978832 4.877100 6.933498 6.066686 43 H 2.136509 7.995358 4.120216 6.556890 4.579167 44 H 2.813191 5.156272 2.673734 3.644926 2.556439 45 H 4.109454 4.603097 3.785199 2.558549 3.022970 46 H 4.246879 7.426932 6.270677 2.645810 3.063032 47 H 4.426060 8.601739 6.839896 3.874000 2.512152 48 H 3.062201 7.887414 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804048 10.085861 7.324199 5.425710 42 H 11.096141 12.249490 13.922016 11.567481 9.485509 43 H 9.734762 11.177399 13.144234 11.543553 9.235672 44 H 6.030598 7.107254 9.061296 8.306229 6.113453 45 H 4.832625 5.528797 7.345097 6.678501 4.606656 46 H 5.807053 6.876296 8.453192 6.377316 4.041512 47 H 5.372198 6.965001 8.864986 7.545805 5.158467 48 H 6.702991 8.111927 9.924019 8.087210 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996184 4.538669 0.000000 45 H 4.566522 7.201935 6.089804 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896097 6.869956 5.981327 4.904941 4.824720 48 H 3.557339 5.128176 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660551910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000075 0.000000765 0.000000300 2 9 0.000000270 0.000001124 0.000000629 3 9 -0.000000457 0.000000345 -0.000000129 4 8 -0.000000163 0.000000038 -0.000000262 5 7 0.000000873 0.000000021 0.000000260 6 7 0.000000793 -0.000000677 0.000000287 7 7 0.000000878 -0.000000452 0.000000195 8 7 -0.000000283 0.000000242 0.000000030 9 7 -0.000000404 -0.000002068 -0.000001148 10 6 0.000000858 -0.000000954 0.000000299 11 6 0.000000872 -0.000000089 0.000000521 12 6 0.000000556 0.000000067 0.000000377 13 6 0.000000091 0.000000417 0.000000169 14 6 -0.000000191 0.000000640 0.000000217 15 6 -0.000000661 0.000000763 -0.000000018 16 6 -0.000000104 0.000000298 0.000000029 17 6 0.000000080 0.000000362 0.000000055 18 6 -0.000000133 -0.000000284 -0.000000067 19 6 -0.000000328 -0.000001748 -0.000000939 20 6 -0.000000205 -0.000000434 -0.000000304 21 6 -0.000000029 -0.000000652 -0.000000393 22 6 -0.000000052 -0.000001023 -0.000000529 23 6 -0.000000376 -0.000001265 -0.000000754 24 6 -0.000000506 -0.000001146 -0.000000841 25 6 -0.000000363 -0.000000742 -0.000000507 26 6 0.000000072 0.000000484 0.000000251 27 6 -0.000000223 0.000000348 0.000000012 28 6 -0.000000285 0.000000510 0.000000130 29 6 -0.000000114 0.000000907 0.000000316 30 6 0.000000072 0.000001103 0.000000511 31 6 0.000000130 0.000000947 0.000000460 32 1 0.000001076 -0.000001131 0.000000116 33 1 0.000000969 0.000000173 0.000000691 34 1 -0.000000247 -0.000000126 -0.000000092 35 1 -0.000000025 0.000000954 0.000000415 36 1 0.000000053 0.000000300 0.000000171 37 1 0.000000135 -0.000000434 -0.000000120 38 1 0.000000040 -0.000001169 -0.000000500 39 1 -0.000000627 -0.000001353 -0.000000939 40 1 -0.000000536 -0.000000638 -0.000000557 41 1 -0.000000339 0.000000051 -0.000000176 42 1 -0.000000159 0.000001039 0.000000371 43 1 0.000000193 0.000001394 0.000000730 44 1 0.000000669 0.000000440 0.000000583 45 1 0.000000534 0.000000086 0.000000363 46 1 -0.000000817 0.000000548 -0.000000243 47 1 -0.000000813 0.000001021 -0.000000020 48 1 -0.000000701 0.000000995 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000048 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= 3.18D-11 DEPred=-1.23D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00397 0.00507 Eigenvalues --- 0.00802 0.00944 0.01220 0.01359 0.01622 Eigenvalues --- 0.01795 0.01903 0.02044 0.02068 0.02078 Eigenvalues --- 0.02128 0.02139 0.02173 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02294 0.02403 Eigenvalues --- 0.02484 0.02496 0.03094 0.04606 0.04626 Eigenvalues --- 0.04891 0.05081 0.05403 0.05539 0.05585 Eigenvalues --- 0.05713 0.05970 0.06513 0.06643 0.07051 Eigenvalues --- 0.07456 0.08491 0.08545 0.09779 0.12612 Eigenvalues --- 0.14891 0.15527 0.15797 0.15902 0.15956 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16068 0.16135 0.16866 0.18400 Eigenvalues --- 0.18895 0.19423 0.20660 0.22027 0.22107 Eigenvalues --- 0.22560 0.22906 0.23254 0.23355 0.23876 Eigenvalues --- 0.24149 0.24511 0.24712 0.24918 0.24974 Eigenvalues --- 0.25069 0.25217 0.25798 0.25979 0.27048 Eigenvalues --- 0.27594 0.28948 0.29373 0.29471 0.30906 Eigenvalues --- 0.32147 0.33504 0.34431 0.34480 0.34543 Eigenvalues --- 0.34640 0.34740 0.34815 0.34911 0.35327 Eigenvalues --- 0.35414 0.35458 0.35486 0.35494 0.35502 Eigenvalues --- 0.35679 0.35872 0.35966 0.36384 0.36776 Eigenvalues --- 0.39741 0.40116 0.40852 0.41695 0.42321 Eigenvalues --- 0.42876 0.44076 0.45365 0.45682 0.46580 Eigenvalues --- 0.46791 0.46817 0.47403 0.47520 0.47760 Eigenvalues --- 0.47992 0.48042 0.49097 0.51423 0.52165 Eigenvalues --- 0.52462 0.53738 0.54761 0.56341 0.59244 Eigenvalues --- 0.62668 0.67731 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.59944168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89223276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.117876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391342 9.345250 -0.041471 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110896 11.214546 5.090710 6 7 0 2.125529 10.941221 5.939045 7 7 0 2.681256 12.651174 4.565565 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766275 4.199777 11.972322 10 6 0 3.039734 11.827514 5.584261 11 6 0 1.459743 12.231670 4.281614 12 6 0 -0.109700 10.439037 5.114166 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369738 7.119384 3.455920 16 6 0 -1.475305 7.895674 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030402 7.772166 19 6 0 2.981160 4.681830 11.262193 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820041 5.787065 10.912859 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265904 5.345650 9.012283 25 6 0 1.325481 5.920912 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303032 9.709462 0.659615 29 6 0 0.339179 10.493158 0.044168 30 6 0 -0.779362 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997283 11.884501 6.084718 33 1 0 0.801766 12.632182 3.523105 34 1 0 0.898481 7.980574 5.330078 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020645 6.776330 10.485672 38 1 0 0.630867 5.739811 11.979829 39 1 0 3.190852 4.948610 8.607837 40 1 0 1.513974 5.969750 7.105378 41 1 0 1.960996 8.672039 2.421739 42 1 0 0.462302 10.806142 -0.986510 43 1 0 -1.565888 11.471805 0.357051 44 1 0 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6.346396 9.526117 4.977102 5.927553 18 C 2.543225 6.358969 8.775470 4.072176 5.347671 19 C 8.188862 11.582970 12.242066 7.976607 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829019 6.071504 7.054117 22 C 6.073827 9.959776 11.624415 6.958441 7.964896 23 C 6.764674 10.225738 11.204119 6.763247 8.012195 24 C 6.297184 9.316372 9.898636 5.606813 7.152392 25 C 4.981851 7.997037 8.962270 4.468944 6.128833 26 C 5.267965 2.374883 3.627077 2.359819 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035986 4.683673 29 C 7.844066 3.617362 2.352956 4.949732 5.155922 30 C 6.931793 2.343703 3.610226 4.799942 4.715032 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823272 4.796612 3.125399 33 H 6.776994 3.412357 5.102634 4.320798 2.136033 34 H 4.099364 4.781272 5.739731 0.977974 3.249768 35 H 2.845819 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851073 37 H 4.423458 8.746271 11.360535 6.574104 7.303893 38 H 6.770110 10.822115 12.673205 7.979467 8.812668 39 H 7.122447 9.755119 9.735512 5.795003 7.480532 40 H 4.926400 7.377038 7.952435 3.622011 5.632872 41 H 6.561007 4.513734 2.589559 2.251149 3.782912 42 H 8.877528 4.504718 2.597788 5.994118 6.125363 43 H 7.374185 2.555516 4.510069 5.769515 5.444160 44 H 4.150746 2.316432 6.159333 3.361935 2.072204 45 H 3.497290 3.846050 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471318 2.630699 5.189942 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194539 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376463 10.049172 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172181 10.364933 6.792626 16 C 4.717834 6.437468 1.305063 8.894103 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261234 10.413703 6.486658 1.163213 9.127055 20 C 5.643491 7.883096 2.462904 5.393121 6.869694 21 C 6.555416 8.807130 3.732659 4.832392 7.736360 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422981 5.089863 2.592214 8.191116 24 C 6.385523 8.562505 4.252122 3.510836 7.373242 25 C 5.552423 7.755030 2.871222 4.833495 6.672533 26 C 4.023511 4.382582 4.427012 11.345340 4.659427 27 C 4.397564 4.502678 5.181884 11.508994 4.787731 28 C 5.483258 5.080317 6.531368 12.821916 5.635106 29 C 6.175871 5.530406 7.208054 13.915189 6.306040 30 C 5.916240 5.428590 6.690524 13.790192 6.208601 31 C 4.909029 4.873722 5.365997 12.571949 5.434529 32 H 2.101061 2.151171 6.370670 9.683606 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908766 8.932591 3.350793 7.717423 8.207882 37 H 6.922178 9.124995 4.073550 5.635899 8.125575 38 H 8.110472 10.341293 5.835948 3.493214 9.152380 39 H 6.645958 8.713733 4.891963 3.494513 7.515595 40 H 5.142943 7.242557 2.525499 5.647372 6.241405 41 H 4.188998 4.576930 4.923688 10.699242 4.595895 42 H 7.123755 6.257271 8.281067 14.916153 7.131718 43 H 6.713176 6.094320 7.452678 14.704722 6.975816 44 H 3.262787 3.955132 4.085941 10.978860 4.118085 45 H 2.525238 4.187277 2.767061 9.223661 3.752611 46 H 5.647845 6.985386 2.990120 9.638210 6.683628 47 H 6.642789 7.932575 3.470415 10.546424 7.752844 48 H 6.086687 6.954841 4.179217 11.326920 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918874 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394387 8.972017 8.927988 8.919926 9.263362 20 C 7.400320 5.369017 5.282776 4.933532 5.478279 21 C 8.386910 6.411889 6.528305 6.146294 6.769054 22 C 9.269065 7.492003 7.594889 7.344593 7.885185 23 C 9.275492 7.683388 7.628972 7.543355 7.934260 24 C 8.393235 6.839693 6.597877 6.599032 6.872931 25 C 7.414738 5.641204 5.342669 5.237061 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997931 27 C 3.752309 3.588020 2.534615 3.622774 3.664306 28 C 4.416443 4.729811 3.809707 4.770107 4.655268 29 C 4.715298 5.090118 4.354551 5.125932 5.093408 30 C 4.372068 4.400201 3.851722 4.424444 4.634114 31 C 3.676120 3.114038 2.564715 3.127944 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874301 5.925443 34 H 4.414307 2.665912 1.923667 2.470372 3.065768 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625741 6.564932 6.820661 6.312885 7.046770 38 H 10.104148 8.352754 8.556439 8.275302 8.863558 39 H 8.646150 7.296860 6.939008 7.074725 7.214810 40 H 6.869369 5.155170 4.627047 4.613648 4.791241 41 H 4.047390 3.828737 2.726233 3.862668 3.817598 42 H 5.547986 6.138420 5.438442 6.176503 6.056710 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732916 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171265 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126821 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534346 6.862828 6.616151 11.491683 7.770011 32 H 6.777558 7.956509 7.074043 8.928450 7.173713 33 H 5.731540 7.623335 7.225602 11.307136 8.092889 34 H 2.423350 4.173123 3.158014 7.099947 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883546 4.634031 2.675958 3.408617 40 H 3.784489 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130782 6.269194 9.752749 6.897545 42 H 7.643361 10.059196 9.629630 13.924172 10.616586 43 H 6.521825 8.787495 8.671943 13.627234 9.876279 44 H 3.379877 5.139677 5.008894 9.885332 6.130762 45 H 2.556636 3.927237 3.540243 8.132811 4.485810 46 H 2.766988 4.796142 4.187585 8.573776 5.083939 47 H 2.690422 4.482100 4.395360 9.435863 5.582051 48 H 3.436362 5.706850 5.403191 10.241510 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922402 6.712252 27 C 8.698110 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988516 10.717454 9.472963 8.413599 29 C 10.846729 11.853564 11.708560 10.518374 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131652 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949485 8.401461 8.133991 7.370541 6.859986 33 H 9.105765 10.072955 10.137840 9.239497 8.180898 34 H 5.103122 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662784 7.388714 6.406043 42 H 11.923793 12.919524 12.745443 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274991 10.012239 44 H 7.095247 8.253984 8.567303 7.791123 6.554755 45 H 5.426152 6.526783 6.825709 6.107313 4.917483 46 H 6.440694 7.428284 7.307521 6.150609 4.920035 47 H 6.779501 7.936293 8.091807 7.127113 5.814754 48 H 7.831953 8.934990 8.935002 7.822204 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616161 6.435956 7.197625 7.207248 33 H 3.174616 3.708390 4.122273 4.110038 3.623813 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143848 10.514473 11.166420 10.527519 38 H 10.055658 10.629287 12.014874 12.850658 12.390295 39 H 8.144551 8.173858 9.455359 10.592944 10.578261 40 H 5.893368 6.117202 7.455052 8.467706 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937866 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142570 5.438085 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007322 4.726409 5.637010 5.956930 5.402375 48 H 2.666401 3.192204 3.926328 4.232115 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434949 5.041101 4.991188 0.000000 35 H 2.835414 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761245 8.544436 5.215891 5.207856 37 H 9.150442 8.404844 9.278444 5.631465 6.818161 38 H 11.044715 9.156545 10.911011 7.022238 8.942658 39 H 9.441079 7.424490 9.518377 5.019110 8.084069 40 H 7.126766 6.495603 7.597889 2.752078 5.630502 41 H 3.369655 5.280511 4.270779 3.172617 4.523839 42 H 3.390749 7.978798 4.877118 6.933497 6.066688 43 H 2.136509 7.995333 4.120213 6.556890 4.579168 44 H 2.813196 5.156272 2.673724 3.644923 2.556435 45 H 4.109458 4.603101 3.785194 2.558544 3.022977 46 H 4.246882 7.426934 6.270694 2.645809 3.063032 47 H 4.426063 8.601742 6.839901 3.873999 2.512152 48 H 3.062205 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804028 10.085846 7.324225 5.425741 42 H 11.096140 12.249469 13.922000 11.567505 9.485534 43 H 9.734759 11.177376 13.144218 11.543574 9.235695 44 H 6.030574 7.107201 9.061257 8.306254 6.113485 45 H 4.832611 5.528747 7.345059 6.678526 4.606692 46 H 5.807061 6.876306 8.453201 6.377306 4.041497 47 H 5.372210 6.965020 8.865001 7.545788 5.158444 48 H 6.702998 8.111932 9.924024 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996191 4.538676 0.000000 45 H 4.566516 7.201936 6.089809 1.771797 0.000000 46 H 3.494514 6.390541 6.054301 4.766686 4.410543 47 H 4.896102 6.869962 5.981330 4.904937 4.824723 48 H 3.557344 5.128182 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658880447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1638 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000065 0.000000679 0.000000399 2 9 0.000000395 0.000001073 0.000000696 3 9 -0.000000423 0.000000320 -0.000000144 4 8 -0.000000095 -0.000000150 -0.000000072 5 7 0.000000576 -0.000000305 0.000000467 6 7 0.000000702 -0.000000477 0.000000081 7 7 0.000001300 -0.000000538 0.000000509 8 7 -0.000000166 -0.000000088 -0.000000238 9 7 -0.000000448 -0.000002049 -0.000001183 10 6 0.000000983 -0.000000701 0.000000162 11 6 0.000000857 -0.000000223 0.000000504 12 6 0.000000532 0.000000243 0.000000330 13 6 0.000000004 0.000000362 0.000000139 14 6 -0.000000201 0.000000568 0.000000149 15 6 -0.000000642 0.000000898 -0.000000006 16 6 -0.000000122 0.000000607 0.000000211 17 6 -0.000000141 0.000000257 0.000000097 18 6 -0.000000116 0.000000132 -0.000000040 19 6 -0.000000342 -0.000001707 -0.000000964 20 6 -0.000000174 -0.000000503 -0.000000363 21 6 -0.000000055 -0.000000626 -0.000000270 22 6 -0.000000103 -0.000001078 -0.000000520 23 6 -0.000000270 -0.000001333 -0.000000730 24 6 -0.000000438 -0.000001124 -0.000000737 25 6 -0.000000436 -0.000000719 -0.000000595 26 6 -0.000000090 0.000000558 0.000000178 27 6 -0.000000199 0.000000321 0.000000024 28 6 -0.000000314 0.000000553 0.000000073 29 6 -0.000000091 0.000000899 0.000000310 30 6 0.000000079 0.000001085 0.000000575 31 6 0.000000048 0.000000908 0.000000490 32 1 0.000000996 -0.000001145 0.000000081 33 1 0.000000887 0.000000236 0.000000565 34 1 -0.000000134 -0.000000181 -0.000000110 35 1 -0.000000039 0.000000960 0.000000375 36 1 0.000000003 0.000000261 0.000000122 37 1 0.000000133 -0.000000477 -0.000000115 38 1 0.000000013 -0.000001178 -0.000000500 39 1 -0.000000611 -0.000001327 -0.000000966 40 1 -0.000000501 -0.000000593 -0.000000587 41 1 -0.000000354 0.000000049 -0.000000181 42 1 -0.000000161 0.000001041 0.000000361 43 1 0.000000196 0.000001393 0.000000727 44 1 0.000000633 0.000000494 0.000000591 45 1 0.000000529 0.000000041 0.000000327 46 1 -0.000000791 0.000000539 -0.000000228 47 1 -0.000000786 0.000001053 -0.000000007 48 1 -0.000000689 0.000000993 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 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 0.000000200 RMS 0.000000044 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= -1.05D-11 DEPred=-1.12D-11 R= 9.36D-01 Trust test= 9.36D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00258 0.00306 0.00397 0.00527 Eigenvalues --- 0.00798 0.00940 0.01191 0.01380 0.01620 Eigenvalues --- 0.01796 0.01901 0.02042 0.02068 0.02078 Eigenvalues --- 0.02128 0.02138 0.02173 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02484 0.02497 0.03086 0.04599 0.04627 Eigenvalues --- 0.04861 0.05076 0.05411 0.05538 0.05584 Eigenvalues --- 0.05724 0.05962 0.06520 0.06646 0.07056 Eigenvalues --- 0.07458 0.08509 0.08547 0.09774 0.12614 Eigenvalues --- 0.14922 0.15521 0.15790 0.15887 0.15953 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16069 0.16140 0.16875 0.18340 Eigenvalues --- 0.18847 0.19401 0.20605 0.22020 0.22084 Eigenvalues --- 0.22519 0.22907 0.23246 0.23365 0.23884 Eigenvalues --- 0.24162 0.24480 0.24714 0.24915 0.24973 Eigenvalues --- 0.25069 0.25215 0.25800 0.25972 0.26992 Eigenvalues --- 0.27575 0.29007 0.29373 0.29460 0.30935 Eigenvalues --- 0.32165 0.33513 0.34416 0.34481 0.34542 Eigenvalues --- 0.34623 0.34738 0.34814 0.34944 0.35326 Eigenvalues --- 0.35414 0.35458 0.35485 0.35493 0.35505 Eigenvalues --- 0.35679 0.35887 0.35967 0.36383 0.36768 Eigenvalues --- 0.39740 0.40115 0.40836 0.41697 0.42317 Eigenvalues --- 0.42868 0.44041 0.45369 0.45706 0.46586 Eigenvalues --- 0.46762 0.46813 0.47385 0.47529 0.47747 Eigenvalues --- 0.47991 0.48066 0.49116 0.51355 0.52106 Eigenvalues --- 0.52489 0.53726 0.54703 0.56303 0.59229 Eigenvalues --- 0.62739 0.67666 1.25822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.90061450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90897089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.277881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391330 9.345237 -0.041479 4 8 0 1.083781 8.428253 4.480559 5 7 0 1.110904 11.214543 5.090711 6 7 0 2.125524 10.941220 5.939062 7 7 0 2.681283 12.651149 4.565566 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766283 4.199789 11.972320 10 6 0 3.039741 11.827500 5.584278 11 6 0 1.459770 12.231653 4.281605 12 6 0 -0.109699 10.439044 5.114162 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352527 8.344516 4.379679 15 6 0 -1.369744 7.119391 3.455924 16 6 0 -1.475307 7.895681 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030405 7.772167 19 6 0 2.981166 4.681840 11.262191 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110578 6.362888 10.063664 22 6 0 0.820027 5.787036 10.912854 23 6 0 2.016334 5.273698 10.389925 24 6 0 2.265922 5.345691 9.012286 25 6 0 1.325497 5.920950 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974628 28 6 0 1.303022 9.709454 0.659610 29 6 0 0.339171 10.493151 0.044164 30 6 0 -0.779368 10.860556 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997284 11.884485 6.084746 33 1 0 0.801806 12.632160 3.523083 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210876 8.979443 4.143988 36 1 0 -2.733844 7.070017 8.960871 37 1 0 -1.020674 6.776269 10.485667 38 1 0 0.630841 5.739755 11.979821 39 1 0 3.190883 4.948679 8.607843 40 1 0 1.514002 5.969814 7.105385 41 1 0 1.960988 8.672032 2.421734 42 1 0 0.462291 10.806133 -0.986515 43 1 0 -1.565893 11.471804 0.357050 44 1 0 -0.941704 11.087871 4.836168 45 1 0 -0.251746 10.115182 6.146549 46 1 0 -0.490042 6.497025 3.635563 47 1 0 -2.265122 6.519466 3.637552 48 1 0 -1.371473 7.427377 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927424 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447015 3.884225 5.610095 2.852444 0.000000 6 N 5.938700 5.186195 6.195537 3.086659 1.350503 7 N 7.633027 5.326152 5.677851 4.515761 2.192192 8 N 2.556052 5.270883 7.406099 2.760510 4.384989 9 N 9.349224 12.699489 13.141441 9.011226 10.179113 10 C 7.218945 5.844677 6.183139 4.074170 2.083204 11 C 6.596125 4.018627 5.280933 3.827114 1.345686 12 C 4.088700 3.015387 5.833712 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233801 7.162036 2.932682 4.268613 17 C 1.714637 6.346400 9.526117 4.977104 5.927560 18 C 2.543225 6.358970 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242064 7.976604 9.179393 20 C 3.982864 7.642704 9.471929 4.748865 6.060384 21 C 4.699271 8.734471 10.829029 6.071514 7.054136 22 C 6.073827 9.959785 11.624423 6.958449 7.964911 23 C 6.764675 10.225736 11.204117 6.763245 8.012186 24 C 6.297185 9.316361 9.898624 5.606799 7.152359 25 C 4.981852 7.997026 8.962258 4.468928 6.128799 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595401 4.078187 1.344839 4.035988 4.683681 29 C 7.844067 3.617362 2.352956 4.949733 5.155930 30 C 6.931795 2.343703 3.610226 4.799942 4.715040 31 C 5.611424 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919653 6.823305 4.796609 3.125399 33 H 6.777016 3.412371 5.102602 4.320776 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292978 6.231552 3.357358 4.114144 36 H 2.448618 7.257322 10.605958 6.040882 6.851082 37 H 4.423458 8.746292 11.360553 6.574123 7.303934 38 H 6.770109 10.822129 12.673219 7.979480 8.812696 39 H 7.122449 9.755100 9.735490 5.794979 7.480480 40 H 4.926402 7.377017 7.952412 3.621978 5.632814 41 H 6.561007 4.513734 2.589559 2.251151 3.782915 42 H 8.877528 4.504718 2.597788 5.994120 6.125372 43 H 7.374188 2.555517 4.510069 5.769515 5.444169 44 H 4.150767 2.316426 6.159328 3.361936 2.072205 45 H 3.497297 3.846042 6.772766 2.721192 2.044554 46 H 4.208512 4.651708 5.471312 2.630699 5.189938 47 H 3.463534 4.388895 6.572884 3.945793 5.962631 48 H 4.611345 3.467519 4.882058 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445853 0.000000 9 N 9.194519 11.289938 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975816 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434925 3.603325 3.376465 10.049172 3.473873 13 C 3.297990 4.422655 2.970481 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172182 10.364933 6.792624 16 C 4.717826 6.437464 1.305063 8.894102 5.991321 17 C 6.038614 8.044451 2.306737 7.760532 7.354307 18 C 5.252826 7.378638 1.378670 6.862467 6.560366 19 C 8.261215 10.413674 6.486658 1.163213 9.127025 20 C 5.643478 7.883083 2.462904 5.393121 6.869677 21 C 6.555427 8.807145 3.732662 4.832392 7.736369 22 C 7.280697 9.532492 4.877858 3.510305 8.355122 23 C 7.207144 9.422956 5.089862 2.592214 8.191089 24 C 6.385481 8.562451 4.252120 3.510836 7.373187 25 C 5.552380 7.754979 2.871218 4.833496 6.672479 26 C 4.023525 4.382585 4.427012 11.345338 4.659438 27 C 4.397584 4.502677 5.181883 11.508991 4.787747 28 C 5.483281 5.080322 6.531367 12.821913 5.635128 29 C 6.175893 5.530419 7.208054 13.915186 6.306063 30 C 5.916257 5.428606 6.690523 13.790190 6.208621 31 C 4.909041 4.873733 5.365996 12.571947 5.434544 32 H 2.101061 2.151171 6.370653 9.683565 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262191 5.057380 1.907184 8.163211 4.410036 35 H 5.086770 6.131263 3.322082 10.947799 6.144498 36 H 6.908763 8.932601 3.350793 7.717427 8.207881 37 H 6.922210 9.125037 4.073556 5.635898 8.125609 38 H 8.110493 10.341318 5.835951 3.493214 9.152399 39 H 6.645896 8.713652 4.891959 3.494514 7.515515 40 H 5.142874 7.242477 2.525492 5.647371 6.241325 41 H 4.189019 4.576922 4.923687 10.699239 4.595908 42 H 7.123778 6.257286 8.281066 14.916151 7.131744 43 H 6.713191 6.094340 7.452677 14.704720 6.975837 44 H 3.262785 3.955136 4.085949 10.978865 4.118085 45 H 2.525233 4.187278 2.767064 9.223667 3.752608 46 H 5.647846 6.985375 2.990121 9.638211 6.683623 47 H 6.642788 7.932571 3.470415 10.546425 7.752841 48 H 6.086693 6.954838 4.179218 11.326921 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798799 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789574 4.817716 3.915581 4.672531 18 C 6.681096 4.387805 4.270113 3.670762 4.346679 19 C 10.394369 8.972018 8.927986 8.919925 9.263362 20 C 7.400315 5.369023 5.282777 4.933532 5.478277 21 C 8.386931 6.411913 6.528317 6.146298 6.769049 22 C 9.269079 7.492023 7.594899 7.344595 7.885181 23 C 9.275477 7.683391 7.628971 7.543355 7.934260 24 C 8.393193 6.839678 6.597865 6.599028 6.872935 25 C 7.414697 5.641188 5.342656 5.237057 5.562503 26 C 3.319248 2.518466 1.525002 2.538022 2.997928 27 C 3.752299 3.588021 2.534616 3.622773 3.664301 28 C 4.416436 4.729812 3.809708 4.770106 4.655263 29 C 4.715298 5.090117 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851721 4.424442 4.634111 31 C 3.676126 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877009 4.951738 5.671653 37 H 8.625787 6.564972 6.820683 6.312893 7.046763 38 H 10.104177 8.352784 8.556454 8.275306 8.863553 39 H 8.646085 7.296832 6.938988 7.074719 7.214816 40 H 6.869302 5.155133 4.627021 4.613640 4.791251 41 H 4.047374 3.828739 2.726234 3.862667 3.817594 42 H 5.547987 6.138419 5.438442 6.176501 6.056706 43 H 5.013396 5.081064 4.701135 5.099706 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882956 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327703 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764120 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853599 8.745243 29 C 6.579275 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224460 7.967937 12.730873 9.097429 31 C 4.534345 6.862831 6.616152 11.491681 7.770011 32 H 6.777548 7.956500 7.074026 8.928411 7.173690 33 H 5.731543 7.623354 7.225607 11.307122 8.092888 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741433 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883549 4.634031 2.675958 3.408617 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752747 6.897545 42 H 7.643360 10.059196 9.629630 13.924170 10.616586 43 H 6.521824 8.787497 8.671944 13.627232 9.876279 44 H 3.379887 5.139698 5.008908 9.885338 6.130774 45 H 2.556636 3.927249 3.540251 8.132817 4.485819 46 H 2.766988 4.796136 4.187583 8.573776 5.083937 47 H 2.690421 4.482092 4.395356 9.435864 5.582049 48 H 3.436362 5.706846 5.403190 10.241510 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077345 9.031113 7.922390 6.712240 27 C 8.698121 9.605306 9.359044 8.136729 7.052732 28 C 10.081370 10.988525 10.717452 9.472951 8.413587 29 C 10.846739 11.853573 11.708559 10.518362 9.377563 30 C 10.332329 11.439320 11.457320 10.361676 9.131640 31 C 8.978981 10.109976 10.189790 9.146828 7.884955 32 H 7.949488 8.401457 8.133956 7.370477 6.859926 33 H 9.105791 10.072973 10.137829 9.239460 8.180862 34 H 5.103131 5.998763 5.846267 4.729818 3.535620 35 H 6.804424 8.074366 8.403189 7.546271 6.171284 36 H 2.932184 4.252797 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247583 9.040139 8.662783 7.388701 6.406030 42 H 11.923803 12.919532 12.745442 11.534537 10.415735 43 H 11.065140 12.224329 12.325074 11.274980 10.012227 44 H 7.095277 8.254009 8.567311 7.791114 6.554745 45 H 5.426180 6.526807 6.825716 6.107303 4.917469 46 H 6.440689 7.428279 7.307521 6.150615 4.920041 47 H 6.779490 7.936285 8.091807 7.127122 5.814764 48 H 7.831950 8.934988 8.935002 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627577 5.616182 6.435985 7.197655 7.207272 33 H 3.174601 3.708362 4.122246 4.110020 3.623808 34 H 3.195849 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340724 9.143868 10.514492 11.166440 10.527539 38 H 10.055673 10.629302 12.014888 12.850672 12.390309 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893343 6.117177 7.455028 8.467684 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060093 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324183 3.653411 4.731921 5.436430 5.219757 47 H 4.007319 4.726404 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926322 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471512 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991171 0.000000 35 H 2.835413 7.123697 4.775366 3.474570 0.000000 36 H 7.860998 8.761237 8.544460 5.215893 5.207856 37 H 9.150463 8.404872 9.278495 5.631482 6.818170 38 H 11.044729 9.156558 10.911045 7.022249 8.942663 39 H 9.441059 7.424399 9.518317 5.019090 8.084062 40 H 7.126743 6.495516 7.597827 2.752046 5.630494 41 H 3.369655 5.280531 4.270748 3.172618 4.523838 42 H 3.390749 7.978832 4.877102 6.933498 6.066686 43 H 2.136509 7.995358 4.120217 6.556890 4.579167 44 H 2.813190 5.156272 2.673733 3.644926 2.556439 45 H 4.109454 4.603098 3.785198 2.558548 3.022970 46 H 4.246879 7.426932 6.270678 2.645810 3.063032 47 H 4.426060 8.601739 6.839897 3.874000 2.512152 48 H 3.062201 7.887414 5.749554 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804047 10.085860 7.324202 5.425714 42 H 11.096141 12.249488 13.922014 11.567484 9.485512 43 H 9.734762 11.177397 13.144232 11.543555 9.235675 44 H 6.030597 7.107249 9.061293 8.306231 6.113456 45 H 4.832624 5.528791 7.345093 6.678504 4.606660 46 H 5.807053 6.876298 8.453194 6.377315 4.041511 47 H 5.372199 6.965003 8.864987 7.545803 5.158465 48 H 6.702992 8.111927 9.924020 8.087210 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996184 4.538669 0.000000 45 H 4.566522 7.201935 6.089804 1.771797 0.000000 46 H 3.494508 6.390537 6.054298 4.766688 4.410544 47 H 4.896097 6.869957 5.981327 4.904941 4.824720 48 H 3.557340 5.128177 4.538683 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660592819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2636. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000758 0.000000299 2 9 0.000000251 0.000001132 0.000000637 3 9 -0.000000470 0.000000345 -0.000000117 4 8 -0.000000157 0.000000045 -0.000000274 5 7 0.000000836 0.000000008 0.000000233 6 7 0.000000824 -0.000000688 0.000000328 7 7 0.000000845 -0.000000506 0.000000236 8 7 -0.000000247 0.000000229 0.000000010 9 7 -0.000000404 -0.000002064 -0.000001148 10 6 0.000000884 -0.000000905 0.000000261 11 6 0.000000925 -0.000000032 0.000000493 12 6 0.000000520 0.000000076 0.000000377 13 6 0.000000073 0.000000388 0.000000177 14 6 -0.000000198 0.000000647 0.000000211 15 6 -0.000000654 0.000000771 -0.000000013 16 6 -0.000000124 0.000000316 0.000000033 17 6 0.000000060 0.000000360 0.000000065 18 6 -0.000000148 -0.000000259 -0.000000073 19 6 -0.000000339 -0.000001747 -0.000000947 20 6 -0.000000200 -0.000000445 -0.000000304 21 6 -0.000000027 -0.000000652 -0.000000370 22 6 -0.000000053 -0.000001032 -0.000000533 23 6 -0.000000370 -0.000001264 -0.000000761 24 6 -0.000000497 -0.000001146 -0.000000819 25 6 -0.000000360 -0.000000745 -0.000000513 26 6 0.000000066 0.000000484 0.000000276 27 6 -0.000000223 0.000000346 0.000000013 28 6 -0.000000274 0.000000517 0.000000106 29 6 -0.000000119 0.000000903 0.000000334 30 6 0.000000082 0.000001100 0.000000501 31 6 0.000000144 0.000000946 0.000000446 32 1 0.000001067 -0.000001140 0.000000116 33 1 0.000000963 0.000000163 0.000000690 34 1 -0.000000231 -0.000000137 -0.000000100 35 1 -0.000000031 0.000000945 0.000000417 36 1 0.000000053 0.000000301 0.000000164 37 1 0.000000133 -0.000000434 -0.000000121 38 1 0.000000039 -0.000001168 -0.000000502 39 1 -0.000000628 -0.000001350 -0.000000941 40 1 -0.000000534 -0.000000632 -0.000000566 41 1 -0.000000329 0.000000042 -0.000000170 42 1 -0.000000160 0.000001037 0.000000375 43 1 0.000000196 0.000001391 0.000000733 44 1 0.000000667 0.000000447 0.000000586 45 1 0.000000541 0.000000081 0.000000369 46 1 -0.000000815 0.000000545 -0.000000242 47 1 -0.000000811 0.000001026 -0.000000016 48 1 -0.000000700 0.000000998 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000209 RMS 0.000000044 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= -2.00D-11 DEPred=-9.28D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00398 0.00503 Eigenvalues --- 0.00801 0.00944 0.01218 0.01363 0.01622 Eigenvalues --- 0.01795 0.01905 0.02043 0.02068 0.02077 Eigenvalues --- 0.02128 0.02139 0.02173 0.02180 0.02183 Eigenvalues --- 0.02184 0.02202 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02401 Eigenvalues --- 0.02485 0.02496 0.03097 0.04607 0.04626 Eigenvalues --- 0.04894 0.05083 0.05406 0.05539 0.05584 Eigenvalues --- 0.05721 0.05974 0.06513 0.06651 0.07052 Eigenvalues --- 0.07457 0.08493 0.08548 0.09786 0.12607 Eigenvalues --- 0.14898 0.15525 0.15798 0.15896 0.15955 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16021 0.16073 0.16139 0.16865 0.18403 Eigenvalues --- 0.18875 0.19391 0.20651 0.22025 0.22105 Eigenvalues --- 0.22542 0.22906 0.23227 0.23354 0.23870 Eigenvalues --- 0.24134 0.24535 0.24716 0.24911 0.24971 Eigenvalues --- 0.25070 0.25194 0.25799 0.25973 0.27021 Eigenvalues --- 0.27554 0.28967 0.29381 0.29475 0.30931 Eigenvalues --- 0.32172 0.33508 0.34433 0.34484 0.34542 Eigenvalues --- 0.34639 0.34736 0.34815 0.34955 0.35327 Eigenvalues --- 0.35414 0.35459 0.35484 0.35494 0.35503 Eigenvalues --- 0.35680 0.35878 0.35967 0.36389 0.36769 Eigenvalues --- 0.39739 0.40138 0.40854 0.41700 0.42322 Eigenvalues --- 0.42875 0.44077 0.45365 0.45683 0.46580 Eigenvalues --- 0.46782 0.46813 0.47412 0.47528 0.47754 Eigenvalues --- 0.47994 0.48085 0.49118 0.51413 0.52143 Eigenvalues --- 0.52378 0.53706 0.54673 0.56241 0.59243 Eigenvalues --- 0.62698 0.67689 1.25827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.85876747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89331003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 -0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 -0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 -0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 -0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13854 -0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09013 0.00000 0.00000 0.00001 0.00001 3.09014 D39 -1.05805 0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 -0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 -0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34383 0.00000 0.00000 -0.00000 -0.00000 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86769 0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86931 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27337 -0.00000 0.00000 -0.00003 -0.00003 -0.27340 D75 -0.28804 -0.00000 0.00000 -0.00002 -0.00002 -0.28806 D76 2.85247 -0.00000 0.00000 -0.00002 -0.00002 2.85245 D77 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.566724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790034 3 9 0 2.391342 9.345249 -0.041471 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110897 11.214546 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651173 4.565565 8 7 0 -0.489326 7.380097 6.492306 9 7 0 3.766276 4.199778 11.972321 10 6 0 3.039735 11.827514 5.584262 11 6 0 1.459744 12.231669 4.281613 12 6 0 -0.109700 10.439038 5.114166 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369738 7.119385 3.455921 16 6 0 -1.475306 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262193 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345652 9.012283 25 6 0 1.325482 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974633 28 6 0 1.303031 9.709461 0.659615 29 6 0 0.339180 10.493158 0.044168 30 6 0 -0.779362 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997283 11.884501 6.084719 33 1 0 0.801767 12.632181 3.523104 34 1 0 0.898481 7.980574 5.330079 35 1 0 -2.210875 8.979435 4.143985 36 1 0 -2.733838 7.070027 8.960875 37 1 0 -1.020646 6.776327 10.485672 38 1 0 0.630866 5.739808 11.979829 39 1 0 3.190853 4.948613 8.607837 40 1 0 1.513975 5.969753 7.105378 41 1 0 1.960996 8.672038 2.421740 42 1 0 0.462302 10.806142 -0.986510 43 1 0 -1.565887 11.471804 0.357051 44 1 0 -0.941710 11.087860 4.836177 45 1 0 -0.251740 10.115173 6.146553 46 1 0 -0.490036 6.497020 3.635561 47 1 0 -2.265116 6.519458 3.637547 48 1 0 -1.371465 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927421 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246567 4.795764 0.000000 5 N 5.447007 3.884221 5.610088 2.852449 0.000000 6 N 5.938703 5.186190 6.195511 3.086656 1.350503 7 N 7.633017 5.326139 5.677848 4.515776 2.192192 8 N 2.556052 5.270885 7.406099 2.760511 4.384995 9 N 9.349223 12.699492 13.141443 9.011229 10.179125 10 C 7.218944 5.844667 6.183115 4.074175 2.083204 11 C 6.596111 4.018616 5.280942 3.827130 1.345686 12 C 4.088690 3.015391 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882668 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715545 3.808650 5.597494 2.963575 5.059292 16 C 1.737227 4.233802 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977102 5.927553 18 C 2.543225 6.358969 8.775470 4.072176 5.347672 19 C 8.188863 11.582970 12.242065 7.976607 9.179404 20 C 3.982864 7.642704 9.471929 4.748865 6.060388 21 C 4.699271 8.734461 10.829019 6.071505 7.054118 22 C 6.073827 9.959777 11.624414 6.958441 7.964897 23 C 6.764674 10.225738 11.204118 6.763247 8.012195 24 C 6.297184 9.316371 9.898634 5.606812 7.152391 25 C 4.981851 7.997037 8.962269 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359819 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035986 4.683673 29 C 7.844066 3.617362 2.352956 4.949731 5.155922 30 C 6.931794 2.343703 3.610226 4.799941 4.715032 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823272 4.796611 3.125399 33 H 6.776995 3.412357 5.102633 4.320797 2.136033 34 H 4.099364 4.781272 5.739731 0.977974 3.249768 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605957 6.040880 6.851073 37 H 4.423458 8.746273 11.360536 6.574105 7.303895 38 H 6.770110 10.822116 12.673205 7.979468 8.812670 39 H 7.122447 9.755118 9.735509 5.795001 7.480529 40 H 4.926400 7.377037 7.952433 3.622009 5.632869 41 H 6.561007 4.513734 2.589559 2.251149 3.782911 42 H 8.877528 4.504718 2.597788 5.994118 6.125363 43 H 7.374186 2.555516 4.510069 5.769514 5.444161 44 H 4.150747 2.316432 6.159333 3.361936 2.072204 45 H 3.497291 3.846050 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471317 2.630699 5.189942 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467520 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194538 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603324 3.376463 10.049172 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172181 10.364932 6.792626 16 C 4.717834 6.437468 1.305063 8.894103 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261233 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869694 21 C 6.555417 8.807132 3.732659 4.832392 7.736361 22 C 7.280692 9.532485 4.877857 3.510305 8.355120 23 C 7.207161 9.422980 5.089863 2.592214 8.191115 24 C 6.385522 8.562503 4.252122 3.510836 7.373240 25 C 5.552421 7.755028 2.871222 4.833495 6.672531 26 C 4.023512 4.382582 4.427012 11.345340 4.659427 27 C 4.397564 4.502677 5.181884 11.508993 4.787731 28 C 5.483258 5.080317 6.531367 12.821915 5.635107 29 C 6.175871 5.530405 7.208054 13.915188 6.306040 30 C 5.916241 5.428590 6.690524 13.790192 6.208601 31 C 4.909029 4.873722 5.365997 12.571949 5.434529 32 H 2.101061 2.151171 6.370670 9.683605 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262196 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717423 8.207883 37 H 6.922181 9.124998 4.073551 5.635899 8.125578 38 H 8.110474 10.341295 5.835948 3.493214 9.152382 39 H 6.645955 8.713729 4.891963 3.494513 7.515591 40 H 5.142940 7.242553 2.525498 5.647372 6.241402 41 H 4.188998 4.576929 4.923687 10.699241 4.595895 42 H 7.123756 6.257271 8.281066 14.916152 7.131718 43 H 6.713177 6.094320 7.452678 14.704722 6.975817 44 H 3.262787 3.955132 4.085941 10.978860 4.118085 45 H 2.525238 4.187278 2.767061 9.223661 3.752611 46 H 5.647845 6.985385 2.990120 9.638210 6.683627 47 H 6.642789 7.932575 3.470414 10.546424 7.752844 48 H 6.086688 6.954840 4.179217 11.326920 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918874 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394386 8.972017 8.927987 8.919925 9.263362 20 C 7.400320 5.369017 5.282776 4.933532 5.478278 21 C 8.386911 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492004 7.594889 7.344593 7.885184 23 C 9.275492 7.683389 7.628971 7.543355 7.934259 24 C 8.393233 6.839692 6.597876 6.599031 6.872931 25 C 7.414736 5.641203 5.342668 5.237060 5.562498 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664305 28 C 4.416442 4.729811 3.809707 4.770107 4.655268 29 C 4.715297 5.090118 4.354551 5.125932 5.093407 30 C 4.372068 4.400201 3.851722 4.424444 4.634114 31 C 3.676120 3.114038 2.564715 3.127944 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874301 5.925442 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625744 6.564934 6.820662 6.312886 7.046769 38 H 10.104149 8.352756 8.556439 8.275302 8.863558 39 H 8.646147 7.296859 6.939007 7.074725 7.214810 40 H 6.869366 5.155168 4.627046 4.613647 4.791241 41 H 4.047389 3.828737 2.726233 3.862668 3.817597 42 H 5.547985 6.138420 5.438442 6.176503 6.056710 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732916 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171265 1.092978 48 H 5.882961 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519518 7.365488 28 C 6.126820 8.529472 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534346 6.862828 6.616151 11.491683 7.770010 32 H 6.777558 7.956509 7.074043 8.928449 7.173713 33 H 5.731540 7.623335 7.225602 11.307136 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888031 7.130782 6.269193 9.752748 6.897544 42 H 7.643361 10.059196 9.629629 13.924171 10.616586 43 H 6.521825 8.787495 8.671943 13.627234 9.876279 44 H 3.379877 5.139678 5.008894 9.885332 6.130763 45 H 2.556636 3.927238 3.540243 8.132811 4.485811 46 H 2.766988 4.796141 4.187585 8.573776 5.083938 47 H 2.690422 4.482100 4.395359 9.435863 5.582051 48 H 3.436362 5.706850 5.403191 10.241510 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698110 9.605298 9.359045 8.136740 7.052743 28 C 10.081360 10.988516 10.717453 9.472962 8.413598 29 C 10.846729 11.853564 11.708560 10.518372 9.377574 30 C 10.332319 11.439311 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146839 7.884966 32 H 7.949486 8.401462 8.133990 7.370539 6.859984 33 H 9.105767 10.072956 10.137839 9.239496 8.180896 34 H 5.103122 5.998756 5.846269 4.729830 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662784 7.388712 6.406042 42 H 11.923793 12.919524 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012238 44 H 7.095248 8.253985 8.567303 7.791123 6.554754 45 H 5.426153 6.526784 6.825709 6.107312 4.917482 46 H 6.440694 7.428284 7.307520 6.150609 4.920035 47 H 6.779500 7.936293 8.091806 7.127113 5.814755 48 H 7.831953 8.934990 8.935002 7.822204 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616161 6.435956 7.197625 7.207248 33 H 3.174615 3.708388 4.122271 4.110037 3.623812 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143849 10.514473 11.166421 10.527520 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144549 8.173856 9.455357 10.592943 10.578259 40 H 5.893367 6.117200 7.455050 8.467705 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937866 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142569 5.438085 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007322 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192204 3.926327 4.232115 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434949 5.041101 4.991187 0.000000 35 H 2.835414 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761245 8.544437 5.215891 5.207856 37 H 9.150443 8.404847 9.278447 5.631466 6.818162 38 H 11.044715 9.156546 10.911013 7.022238 8.942658 39 H 9.441078 7.424486 9.518374 5.019109 8.084068 40 H 7.126765 6.495599 7.597886 2.752076 5.630501 41 H 3.369655 5.280511 4.270778 3.172616 4.523839 42 H 3.390749 7.978798 4.877117 6.933497 6.066688 43 H 2.136509 7.995334 4.120213 6.556890 4.579168 44 H 2.813196 5.156272 2.673724 3.644923 2.556435 45 H 4.109458 4.603101 3.785194 2.558544 3.022977 46 H 4.246882 7.426934 6.270693 2.645809 3.063032 47 H 4.426063 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804029 10.085846 7.324223 5.425739 42 H 11.096140 12.249470 13.922001 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543573 9.235694 44 H 6.030575 7.107204 9.061259 8.306253 6.113483 45 H 4.832611 5.528749 7.345061 6.678525 4.606690 46 H 5.807060 6.876306 8.453201 6.377306 4.041498 47 H 5.372210 6.965020 8.865000 7.545789 5.158445 48 H 6.702998 8.111931 9.924024 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996191 4.538677 0.000000 45 H 4.566516 7.201936 6.089809 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904937 4.824723 48 H 3.557344 5.128182 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659192832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000022 0.000000693 0.000000382 2 9 0.000000395 0.000001075 0.000000702 3 9 -0.000000424 0.000000321 -0.000000145 4 8 -0.000000126 -0.000000143 -0.000000037 5 7 0.000000641 -0.000000243 0.000000450 6 7 0.000000684 -0.000000478 0.000000071 7 7 0.000001236 -0.000000480 0.000000414 8 7 -0.000000199 -0.000000089 -0.000000154 9 7 -0.000000477 -0.000002032 -0.000001209 10 6 0.000000959 -0.000000793 0.000000245 11 6 0.000000846 -0.000000256 0.000000512 12 6 0.000000542 0.000000220 0.000000347 13 6 0.000000027 0.000000366 0.000000142 14 6 -0.000000183 0.000000601 0.000000148 15 6 -0.000000645 0.000000879 -0.000000021 16 6 -0.000000090 0.000000583 0.000000220 17 6 -0.000000071 0.000000235 0.000000096 18 6 -0.000000093 0.000000119 -0.000000077 19 6 -0.000000110 -0.000001849 -0.000000755 20 6 -0.000000192 -0.000000491 -0.000000357 21 6 -0.000000053 -0.000000623 -0.000000342 22 6 -0.000000257 -0.000001008 -0.000000470 23 6 -0.000000366 -0.000001272 -0.000000815 24 6 -0.000000425 -0.000001106 -0.000000917 25 6 -0.000000486 -0.000000695 -0.000000581 26 6 -0.000000092 0.000000556 0.000000173 27 6 -0.000000206 0.000000326 0.000000022 28 6 -0.000000301 0.000000540 0.000000081 29 6 -0.000000096 0.000000903 0.000000300 30 6 0.000000070 0.000001092 0.000000571 31 6 0.000000064 0.000000897 0.000000495 32 1 0.000001025 -0.000001133 0.000000094 33 1 0.000000909 0.000000226 0.000000580 34 1 -0.000000140 -0.000000163 -0.000000131 35 1 -0.000000040 0.000000962 0.000000372 36 1 0.000000001 0.000000264 0.000000123 37 1 0.000000140 -0.000000493 -0.000000113 38 1 0.000000026 -0.000001201 -0.000000475 39 1 -0.000000580 -0.000001330 -0.000000949 40 1 -0.000000492 -0.000000590 -0.000000565 41 1 -0.000000360 0.000000056 -0.000000188 42 1 -0.000000161 0.000001042 0.000000357 43 1 0.000000195 0.000001395 0.000000726 44 1 0.000000630 0.000000495 0.000000586 45 1 0.000000529 0.000000045 0.000000311 46 1 -0.000000793 0.000000540 -0.000000228 47 1 -0.000000792 0.000001049 -0.000000006 48 1 -0.000000690 0.000000991 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 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 0.000000266 RMS 0.000000053 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 3.14D-11 DEPred=-8.57D-12 R=-3.66D+00 Trust test=-3.66D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00254 0.00308 0.00398 0.00536 Eigenvalues --- 0.00796 0.00937 0.01182 0.01387 0.01621 Eigenvalues --- 0.01796 0.01903 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02138 0.02172 0.02179 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02400 Eigenvalues --- 0.02485 0.02497 0.03086 0.04601 0.04627 Eigenvalues --- 0.04851 0.05079 0.05415 0.05538 0.05582 Eigenvalues --- 0.05739 0.05959 0.06516 0.06655 0.07058 Eigenvalues --- 0.07459 0.08514 0.08550 0.09774 0.12612 Eigenvalues --- 0.14930 0.15520 0.15793 0.15883 0.15952 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16073 0.16144 0.16877 0.18308 Eigenvalues --- 0.18849 0.19374 0.20617 0.22010 0.22073 Eigenvalues --- 0.22471 0.22907 0.23221 0.23363 0.23879 Eigenvalues --- 0.24144 0.24503 0.24717 0.24909 0.24968 Eigenvalues --- 0.25070 0.25193 0.25801 0.25969 0.26961 Eigenvalues --- 0.27539 0.29030 0.29375 0.29462 0.30959 Eigenvalues --- 0.32188 0.33512 0.34420 0.34484 0.34540 Eigenvalues --- 0.34615 0.34735 0.34814 0.34993 0.35326 Eigenvalues --- 0.35414 0.35459 0.35482 0.35493 0.35507 Eigenvalues --- 0.35680 0.35890 0.35967 0.36382 0.36766 Eigenvalues --- 0.39736 0.40127 0.40929 0.41709 0.42314 Eigenvalues --- 0.42867 0.44028 0.45370 0.45625 0.46575 Eigenvalues --- 0.46770 0.46814 0.47405 0.47534 0.47740 Eigenvalues --- 0.47990 0.48114 0.49118 0.51335 0.52075 Eigenvalues --- 0.52396 0.53691 0.54623 0.56219 0.59240 Eigenvalues --- 0.62754 0.67646 1.25831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.01946886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90661925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 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0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.850326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817171 2.790037 3 9 0 2.391324 9.345229 -0.041482 4 8 0 1.083780 8.428255 4.480560 5 7 0 1.110907 11.214543 5.090710 6 7 0 2.125522 10.941223 5.939067 7 7 0 2.681294 12.651141 4.565563 8 7 0 -0.489326 7.380109 6.492310 9 7 0 3.766284 4.199790 11.972320 10 6 0 3.039745 11.827497 5.584282 11 6 0 1.459781 12.231646 4.281598 12 6 0 -0.109698 10.439048 5.114160 13 6 0 -0.053194 9.196326 4.182570 14 6 0 -1.352528 8.344519 4.379681 15 6 0 -1.369747 7.119394 3.455926 16 6 0 -1.475307 7.895685 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864029 7.030405 7.772168 19 6 0 2.981167 4.681841 11.262192 20 6 0 0.123640 6.433673 8.681929 21 6 0 -0.110587 6.362871 10.063663 22 6 0 0.820019 5.787019 10.912852 23 6 0 2.016334 5.273699 10.389925 24 6 0 2.265931 5.345710 9.012289 25 6 0 1.325505 5.920969 8.171948 26 6 0 0.071824 9.645959 2.730732 27 6 0 1.188352 9.284798 1.974627 28 6 0 1.303018 9.709449 0.659607 29 6 0 0.339167 10.493147 0.044161 30 6 0 -0.779370 10.860555 0.785693 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997285 11.884482 6.084754 33 1 0 0.801822 12.632150 3.523070 34 1 0 0.898479 7.980582 5.330081 35 1 0 -2.210877 8.979447 4.143990 36 1 0 -2.733846 7.070013 8.960870 37 1 0 -1.020690 6.776237 10.485664 38 1 0 0.630827 5.739724 11.979818 39 1 0 3.190899 4.948712 8.607847 40 1 0 1.514017 5.969845 7.105390 41 1 0 1.960985 8.672029 2.421732 42 1 0 0.462286 10.806127 -0.986518 43 1 0 -1.565895 11.471803 0.357049 44 1 0 -0.941701 11.087877 4.836165 45 1 0 -0.251746 10.115187 6.146548 46 1 0 -0.490046 6.497028 3.635565 47 1 0 -2.265125 6.519470 3.637556 48 1 0 -1.371476 7.427379 2.407528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639018 4.246566 4.795767 0.000000 5 N 5.447019 3.884227 5.610098 2.852441 0.000000 6 N 5.938700 5.186196 6.195548 3.086661 1.350503 7 N 7.633031 5.326156 5.677852 4.515755 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384988 9 N 9.349224 12.699491 13.141442 9.011227 10.179113 10 C 7.218946 5.844680 6.183148 4.074168 2.083204 11 C 6.596131 4.018630 5.280928 3.827106 1.345686 12 C 4.088705 3.015386 5.833712 2.422628 1.446312 13 C 4.036806 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008585 5.879160 2.439833 3.848521 15 C 3.715536 3.808649 5.597487 2.963576 5.059290 16 C 1.737227 4.233802 7.162035 2.932682 4.268613 17 C 1.714637 6.346403 9.526117 4.977105 5.927564 18 C 2.543225 6.358971 8.775469 4.072177 5.347673 19 C 8.188864 11.582969 12.242065 7.976605 9.179393 20 C 3.982864 7.642706 9.471929 4.748866 6.060385 21 C 4.699270 8.734478 10.829034 6.071521 7.054150 22 C 6.073826 9.959791 11.624427 6.958455 7.964922 23 C 6.764675 10.225737 11.204117 6.763245 8.012186 24 C 6.297186 9.316357 9.898618 5.606793 7.152347 25 C 4.981853 7.997021 8.962252 4.468922 6.128786 26 C 5.267968 2.374883 3.627077 2.359820 3.018219 27 C 6.424968 3.624374 2.348508 2.650340 3.666046 28 C 7.595401 4.078187 1.344839 4.035988 4.683683 29 C 7.844067 3.617362 2.352956 4.949733 5.155933 30 C 6.931796 2.343703 3.610226 4.799942 4.715042 31 C 5.611426 1.354431 4.068847 3.688101 3.682631 32 H 8.006674 6.919656 6.823319 4.796609 3.125399 33 H 6.777026 3.412374 5.102588 4.320766 2.136033 34 H 4.099366 4.781270 5.739733 0.977974 3.249758 35 H 2.845821 2.292979 6.231551 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851087 37 H 4.423457 8.746304 11.360562 6.574134 7.303958 38 H 6.770108 10.822138 12.673227 7.979489 8.812714 39 H 7.122450 9.755093 9.735480 5.794969 7.480459 40 H 4.926404 7.377007 7.952400 3.621963 5.632787 41 H 6.561007 4.513734 2.589559 2.251152 3.782916 42 H 8.877528 4.504718 2.597788 5.994120 6.125375 43 H 7.374189 2.555517 4.510069 5.769515 5.444171 44 H 4.150775 2.316424 6.159328 3.361936 2.072206 45 H 3.497301 3.846039 6.772767 2.721192 2.044554 46 H 4.208509 4.651707 5.471309 2.630700 5.189937 47 H 3.463529 4.388896 6.572881 3.945793 5.962631 48 H 4.611343 3.467519 4.882055 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452532 6.445849 0.000000 9 N 9.194517 11.289933 7.632506 0.000000 10 C 1.321801 1.358184 5.749619 9.975811 0.000000 11 C 2.203544 1.322387 5.676590 11.356842 2.087248 12 C 2.434925 3.603325 3.376466 10.049176 3.473873 13 C 3.297993 4.422653 2.970481 10.011693 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945679 3.172182 10.364934 6.792624 16 C 4.717825 6.437463 1.305063 8.894103 5.991319 17 C 6.038614 8.044455 2.306737 7.760533 7.354308 18 C 5.252825 7.378638 1.378670 6.862468 6.560365 19 C 8.261213 10.413669 6.486659 1.163213 9.127020 20 C 5.643476 7.883081 2.462904 5.393122 6.869674 21 C 6.555439 8.807158 3.732663 4.832392 7.736380 22 C 7.280707 9.532502 4.877860 3.510305 8.355132 23 C 7.207142 9.422952 5.089863 2.592214 8.191084 24 C 6.385465 8.562430 4.252118 3.510837 7.373166 25 C 5.552363 7.754959 2.871217 4.833496 6.672459 26 C 4.023530 4.382585 4.427012 11.345339 4.659442 27 C 4.397593 4.502676 5.181883 11.508992 4.787754 28 C 5.483291 5.080324 6.531367 12.821914 5.635137 29 C 6.175901 5.530422 7.208053 13.915187 6.306072 30 C 5.916263 5.428610 6.690524 13.790191 6.208628 31 C 4.909046 4.873736 5.365996 12.571948 5.434549 32 H 2.101061 2.151172 6.370648 9.683557 1.081944 33 H 3.232408 2.149318 6.169878 12.299698 3.147119 34 H 3.262191 5.057374 1.907183 8.163213 4.410033 35 H 5.086770 6.131264 3.322082 10.947800 6.144498 36 H 6.908764 8.932606 3.350793 7.717428 8.207883 37 H 6.922232 9.125063 4.073559 5.635898 8.125632 38 H 8.110510 10.341338 5.835953 3.493214 9.152418 39 H 6.645871 8.713620 4.891957 3.494514 7.515482 40 H 5.142844 7.242442 2.525489 5.647372 6.241290 41 H 4.189028 4.576919 4.923686 10.699240 4.595913 42 H 7.123787 6.257290 8.281066 14.916152 7.131753 43 H 6.713197 6.094345 7.452677 14.704721 6.975844 44 H 3.262784 3.955138 4.085952 10.978869 4.118085 45 H 2.525231 4.187278 2.767065 9.223671 3.752607 46 H 5.647848 6.985370 2.990122 9.638212 6.683623 47 H 6.642789 7.932569 3.470415 10.546426 7.752841 48 H 6.086696 6.954836 4.179219 11.326922 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214558 4.789579 4.817718 3.915581 4.672528 18 C 6.681098 4.387809 4.270115 3.670762 4.346678 19 C 10.394366 8.972021 8.927988 8.919926 9.263363 20 C 7.400315 5.369026 5.282779 4.933532 5.478277 21 C 8.386945 6.411926 6.528324 6.146300 6.769047 22 C 9.269091 7.492035 7.594905 7.344597 7.885179 23 C 9.275475 7.683394 7.628972 7.543356 7.934260 24 C 8.393177 6.839672 6.597861 6.599027 6.872937 25 C 7.414681 5.641180 5.342650 5.237055 5.562505 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752294 3.588022 2.534616 3.622772 3.664299 28 C 4.416432 4.729812 3.809708 4.770105 4.655261 29 C 4.715297 5.090117 4.354551 5.125930 5.093401 30 C 4.372075 4.400199 3.851721 4.424442 4.634110 31 C 3.676126 3.114035 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220237 6.637703 7.643417 33 H 1.081055 2.858694 3.601511 4.874298 5.925429 34 H 4.414286 2.665914 1.923667 2.470373 3.065770 35 H 4.906064 2.736169 2.168898 1.093365 2.154236 36 H 8.131700 5.747497 5.877011 4.951738 5.671650 37 H 8.625813 6.564994 6.820695 6.312896 7.046759 38 H 10.104197 8.352801 8.556463 8.275309 8.863550 39 H 8.646058 7.296820 6.938980 7.074717 7.214820 40 H 6.869271 5.155116 4.627008 4.613637 4.791257 41 H 4.047367 3.828740 2.726234 3.862666 3.817592 42 H 5.547987 6.138419 5.438442 6.176500 6.056704 43 H 5.013399 5.081063 4.701135 5.099706 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732911 4.179013 46 H 6.091390 4.227344 2.788595 2.170440 1.092467 47 H 6.849721 4.710554 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028526 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161933 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290410 6.763002 27 C 4.872032 7.236119 6.550270 10.519518 7.365488 28 C 6.126819 8.529473 7.903283 11.853600 8.745243 29 C 6.579275 8.992567 8.553382 12.907194 9.546560 30 C 5.875450 8.224461 7.967938 12.730874 9.097430 31 C 4.534346 6.862832 6.616153 11.491682 7.770012 32 H 6.777545 7.956499 7.074023 8.928404 7.173685 33 H 5.731544 7.623362 7.225610 11.307120 8.092890 34 H 2.423350 4.173126 3.158015 7.099945 3.772027 35 H 2.119437 4.264661 4.333178 9.802833 5.702966 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784483 4.035286 2.687840 4.592438 2.152616 41 H 4.888030 7.130783 6.269194 9.752748 6.897545 42 H 7.643360 10.059197 9.629630 13.924171 10.616586 43 H 6.521824 8.787499 8.671945 13.627234 9.876280 44 H 3.379890 5.139706 5.008914 9.885343 6.130779 45 H 2.556637 3.927255 3.540256 8.132822 4.485824 46 H 2.766988 4.796133 4.187582 8.573777 5.083936 47 H 2.690420 4.482087 4.395354 9.435864 5.582047 48 H 3.436362 5.706844 5.403189 10.241511 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031114 7.922386 6.712235 27 C 8.698126 9.605311 9.359045 8.136724 7.052726 28 C 10.081375 10.988530 10.717453 9.472946 8.413581 29 C 10.846745 11.853578 11.708560 10.518357 9.377558 30 C 10.332335 11.439325 11.457321 10.361672 9.131635 31 C 8.978987 10.109982 10.189791 9.146824 7.884950 32 H 7.949498 8.401465 8.133949 7.370454 6.859904 33 H 9.105806 10.072986 10.137828 9.239445 8.180848 34 H 5.103136 5.998768 5.846268 4.729813 3.535614 35 H 6.804426 8.074368 8.403189 7.546269 6.171283 36 H 2.932182 4.252795 5.275714 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247589 9.040144 8.662783 7.388696 6.406024 42 H 11.923809 12.919538 12.745443 11.534532 10.415730 43 H 11.065147 12.224335 12.325075 11.274976 10.012223 44 H 7.095292 8.254022 8.567315 7.791109 6.554739 45 H 5.426195 6.526821 6.825720 6.107298 4.917463 46 H 6.440685 7.428277 7.307521 6.150618 4.920045 47 H 6.779484 7.936280 8.091806 7.127126 5.814769 48 H 7.831949 8.934986 8.935003 7.822208 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627583 5.616192 6.435998 7.197666 7.207281 33 H 3.174592 3.708349 4.122233 4.110011 3.623803 34 H 3.195849 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106816 36 H 7.302185 8.312431 9.600722 10.033392 9.220721 37 H 8.340735 9.143878 10.514502 11.166450 10.527550 38 H 10.055682 10.629310 12.014896 12.850681 12.390318 39 H 8.144521 8.173827 9.455328 10.592915 10.578233 40 H 5.893332 6.117165 7.455017 8.467673 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995761 4.060092 45 H 3.463043 4.490919 5.717380 6.142569 5.438080 46 H 3.324182 3.653409 4.731918 5.436427 5.219755 47 H 4.007318 4.726402 5.637002 5.956924 5.402371 48 H 2.666397 3.192198 3.926320 4.232107 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471518 0.000000 33 H 3.117134 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835413 7.123698 4.775368 3.474570 0.000000 36 H 7.861000 8.761237 8.544471 5.215894 5.207856 37 H 9.150474 8.404894 9.278523 5.631491 6.818175 38 H 11.044738 9.156575 10.911066 7.022257 8.942666 39 H 9.441051 7.424363 9.518291 5.019082 8.084060 40 H 7.126733 6.495479 7.597799 2.752031 5.630491 41 H 3.369655 5.280540 4.270733 3.172618 4.523838 42 H 3.390749 7.978845 4.877093 6.933498 6.066686 43 H 2.136509 7.995366 4.120216 6.556890 4.579167 44 H 2.813189 5.156271 2.673737 3.644927 2.556441 45 H 4.109453 4.603096 3.785201 2.558549 3.022968 46 H 4.246878 7.426932 6.270670 2.645811 3.063032 47 H 4.426060 8.601739 6.839893 3.874000 2.512152 48 H 3.062200 7.887417 5.749548 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804056 10.085868 7.324192 5.425701 42 H 11.096141 12.249498 13.922023 11.567475 9.485502 43 H 9.734763 11.177408 13.144241 11.543547 9.235665 44 H 6.030606 7.107272 9.061311 8.306221 6.113442 45 H 4.832630 5.528815 7.345111 6.678493 4.606643 46 H 5.807050 6.876293 8.453190 6.377321 4.041519 47 H 5.372194 6.964993 8.864980 7.545811 5.158476 48 H 6.702989 8.111925 9.924018 8.087213 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996182 4.538667 0.000000 45 H 4.566523 7.201935 6.089802 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766689 4.410544 47 H 4.896095 6.869954 5.981326 4.904942 4.824720 48 H 3.557338 5.128174 4.538681 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659897370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000032 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000065 0.000000730 0.000000324 2 9 0.000000239 0.000001132 0.000000624 3 9 -0.000000463 0.000000351 -0.000000126 4 8 -0.000000107 0.000000040 -0.000000405 5 7 0.000000686 -0.000000022 0.000000194 6 7 0.000000950 -0.000000687 0.000000410 7 7 0.000000862 -0.000000574 0.000000288 8 7 -0.000000312 0.000000271 -0.000000106 9 7 -0.000000429 -0.000002049 -0.000001171 10 6 0.000000863 -0.000000850 0.000000179 11 6 0.000001019 0.000000040 0.000000545 12 6 0.000000514 -0.000000008 0.000000345 13 6 0.000000070 0.000000470 0.000000169 14 6 -0.000000219 0.000000606 0.000000232 15 6 -0.000000646 0.000000768 0.000000007 16 6 -0.000000039 0.000000304 -0.000000007 17 6 -0.000000001 0.000000410 0.000000027 18 6 -0.000000161 -0.000000299 0.000000044 19 6 -0.000000410 -0.000001702 -0.000001016 20 6 -0.000000175 -0.000000449 -0.000000278 21 6 -0.000000030 -0.000000660 -0.000000401 22 6 0.000000099 -0.000001090 -0.000000580 23 6 -0.000000391 -0.000001263 -0.000000713 24 6 -0.000000526 -0.000001156 -0.000000721 25 6 -0.000000335 -0.000000751 -0.000000491 26 6 0.000000075 0.000000469 0.000000294 27 6 -0.000000197 0.000000338 -0.000000011 28 6 -0.000000320 0.000000524 0.000000139 29 6 -0.000000103 0.000000907 0.000000336 30 6 0.000000106 0.000001088 0.000000482 31 6 0.000000112 0.000000974 0.000000440 32 1 0.000001026 -0.000001145 0.000000093 33 1 0.000000931 0.000000172 0.000000679 34 1 -0.000000256 -0.000000172 0.000000009 35 1 -0.000000023 0.000000964 0.000000419 36 1 0.000000077 0.000000296 0.000000172 37 1 0.000000131 -0.000000415 -0.000000117 38 1 0.000000046 -0.000001157 -0.000000514 39 1 -0.000000644 -0.000001355 -0.000000933 40 1 -0.000000546 -0.000000642 -0.000000585 41 1 -0.000000322 0.000000040 -0.000000162 42 1 -0.000000159 0.000001032 0.000000387 43 1 0.000000192 0.000001390 0.000000738 44 1 0.000000673 0.000000456 0.000000567 45 1 0.000000539 0.000000096 0.000000411 46 1 -0.000000818 0.000000550 -0.000000246 47 1 -0.000000815 0.000001020 -0.000000021 48 1 -0.000000701 0.000001005 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000614 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 0.000000063 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= -5.46D-12 DEPred=-1.85D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00266 0.00303 0.00398 0.00498 Eigenvalues --- 0.00801 0.00944 0.01218 0.01368 0.01623 Eigenvalues --- 0.01795 0.01908 0.02043 0.02068 0.02077 Eigenvalues --- 0.02128 0.02139 0.02172 0.02180 0.02182 Eigenvalues --- 0.02185 0.02202 0.02208 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02400 Eigenvalues --- 0.02485 0.02497 0.03100 0.04611 0.04625 Eigenvalues --- 0.04903 0.05087 0.05407 0.05539 0.05583 Eigenvalues --- 0.05721 0.05978 0.06516 0.06659 0.07054 Eigenvalues --- 0.07455 0.08495 0.08551 0.09793 0.12600 Eigenvalues --- 0.14890 0.15527 0.15806 0.15894 0.15954 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16078 0.16141 0.16867 0.18408 Eigenvalues --- 0.18864 0.19360 0.20682 0.22025 0.22111 Eigenvalues --- 0.22517 0.22907 0.23190 0.23354 0.23866 Eigenvalues --- 0.24119 0.24559 0.24719 0.24905 0.24966 Eigenvalues --- 0.25071 0.25172 0.25798 0.25976 0.26992 Eigenvalues --- 0.27521 0.28979 0.29391 0.29479 0.30952 Eigenvalues --- 0.32209 0.33498 0.34435 0.34487 0.34540 Eigenvalues --- 0.34637 0.34729 0.34815 0.34994 0.35327 Eigenvalues --- 0.35414 0.35460 0.35482 0.35494 0.35506 Eigenvalues --- 0.35682 0.35885 0.35967 0.36397 0.36761 Eigenvalues --- 0.39741 0.40143 0.40898 0.41717 0.42325 Eigenvalues --- 0.42876 0.44086 0.45365 0.45700 0.46578 Eigenvalues --- 0.46769 0.46811 0.47418 0.47527 0.47756 Eigenvalues --- 0.47993 0.48131 0.49149 0.51408 0.52104 Eigenvalues --- 0.52316 0.53680 0.54587 0.56166 0.59237 Eigenvalues --- 0.62725 0.67673 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.50682311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88822164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.187229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790034 3 9 0 2.391343 9.345250 -0.041470 4 8 0 1.083783 8.428249 4.480559 5 7 0 1.110896 11.214546 5.090710 6 7 0 2.125530 10.941221 5.939044 7 7 0 2.681254 12.651176 4.565565 8 7 0 -0.489326 7.380096 6.492305 9 7 0 3.766275 4.199777 11.972322 10 6 0 3.039734 11.827515 5.584260 11 6 0 1.459741 12.231671 4.281614 12 6 0 -0.109700 10.439037 5.114166 13 6 0 -0.053192 9.196319 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369738 7.119384 3.455920 16 6 0 -1.475305 7.895674 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030402 7.772166 19 6 0 2.981160 4.681830 11.262193 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110562 6.362921 10.063668 22 6 0 0.820042 5.787067 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265903 5.345648 9.012282 25 6 0 1.325480 5.920910 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974633 28 6 0 1.303032 9.709462 0.659616 29 6 0 0.339180 10.493159 0.044169 30 6 0 -0.779361 10.860558 0.785697 31 6 0 -0.891910 10.436115 2.099971 32 1 0 3.997283 11.884503 6.084716 33 1 0 0.801763 12.632183 3.523106 34 1 0 0.898482 7.980574 5.330078 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020643 6.776334 10.485673 38 1 0 0.630869 5.739815 11.979830 39 1 0 3.190850 4.948606 8.607836 40 1 0 1.513972 5.969746 7.105377 41 1 0 1.960996 8.672039 2.421740 42 1 0 0.462303 10.806143 -0.986510 43 1 0 -1.565887 11.471805 0.357051 44 1 0 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6.346397 9.526117 4.977102 5.927553 18 C 2.543225 6.358969 8.775470 4.072176 5.347672 19 C 8.188863 11.582970 12.242066 7.976607 9.179405 20 C 3.982864 7.642704 9.471929 4.748865 6.060388 21 C 4.699271 8.734460 10.829018 6.071503 7.054115 22 C 6.073827 9.959776 11.624414 6.958441 7.964895 23 C 6.764674 10.225738 11.204118 6.763247 8.012195 24 C 6.297184 9.316373 9.898636 5.606813 7.152394 25 C 4.981851 7.997038 8.962270 4.468945 6.128834 26 C 5.267965 2.374883 3.627077 2.359819 3.018212 27 C 6.424967 3.624374 2.348508 2.650337 3.666038 28 C 7.595401 4.078187 1.344839 4.035986 4.683673 29 C 7.844066 3.617362 2.352956 4.949731 5.155921 30 C 6.931794 2.343703 3.610226 4.799941 4.715031 31 C 5.611422 1.354431 4.068847 3.688101 3.682622 32 H 8.006679 6.919641 6.823269 4.796612 3.125399 33 H 6.776993 3.412356 5.102636 4.320799 2.136033 34 H 4.099364 4.781272 5.739731 0.977974 3.249769 35 H 2.845819 2.292979 6.231553 3.357358 4.114143 36 H 2.448619 7.257318 10.605957 6.040880 6.851072 37 H 4.423458 8.746270 11.360533 6.574103 7.303890 38 H 6.770110 10.822114 12.673204 7.979466 8.812666 39 H 7.122447 9.755120 9.735512 5.795004 7.480534 40 H 4.926400 7.377040 7.952436 3.622012 5.632875 41 H 6.561007 4.513735 2.589559 2.251149 3.782911 42 H 8.877528 4.504718 2.597788 5.994118 6.125362 43 H 7.374186 2.555516 4.510069 5.769514 5.444160 44 H 4.150746 2.316432 6.159333 3.361936 2.072204 45 H 3.497291 3.846051 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471318 2.630699 5.189942 47 H 3.463543 4.388897 6.572890 3.945792 5.962633 48 H 4.611350 3.467521 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452548 6.445866 0.000000 9 N 9.194540 11.289972 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975850 0.000000 11 C 2.203544 1.322386 5.676601 11.356866 2.087248 12 C 2.434926 3.603324 3.376463 10.049171 3.473873 13 C 3.297986 4.422659 2.970480 10.011693 4.295825 14 C 4.612094 5.903669 2.477581 10.051327 5.733610 15 C 5.743626 6.945687 3.172181 10.364933 6.792626 16 C 4.717835 6.437469 1.305063 8.894103 5.991329 17 C 6.038620 8.044446 2.306737 7.760531 7.354312 18 C 5.252837 7.378645 1.378670 6.862467 6.560379 19 C 8.261235 10.413705 6.486658 1.163213 9.127057 20 C 5.643491 7.883097 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732658 4.832392 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207162 9.422982 5.089863 2.592214 8.191117 24 C 6.385526 8.562508 4.252123 3.510836 7.373246 25 C 5.552426 7.755033 2.871222 4.833496 6.672536 26 C 4.023510 4.382582 4.427012 11.345340 4.659426 27 C 4.397562 4.502678 5.181884 11.508994 4.787730 28 C 5.483256 5.080317 6.531367 12.821916 5.635105 29 C 6.175869 5.530405 7.208054 13.915189 6.306038 30 C 5.916239 5.428589 6.690524 13.790192 6.208599 31 C 4.909028 4.873721 5.365997 12.571949 5.434528 32 H 2.101061 2.151171 6.370672 9.683609 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262196 5.057399 1.907185 8.163214 4.410049 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908767 8.932591 3.350793 7.717423 8.207883 37 H 6.922176 9.124992 4.073550 5.635899 8.125573 38 H 8.110471 10.341292 5.835948 3.493214 9.152379 39 H 6.645961 8.713738 4.891964 3.494513 7.515600 40 H 5.142947 7.242562 2.525499 5.647372 6.241411 41 H 4.188996 4.576931 4.923687 10.699242 4.595894 42 H 7.123753 6.257270 8.281067 14.916153 7.131716 43 H 6.713175 6.094318 7.452678 14.704722 6.975814 44 H 3.262787 3.955132 4.085940 10.978859 4.118085 45 H 2.525238 4.187277 2.767061 9.223660 3.752611 46 H 5.647845 6.985387 2.990120 9.638210 6.683628 47 H 6.642790 7.932576 3.470415 10.546425 7.752844 48 H 6.086687 6.954841 4.179217 11.326921 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901119 3.918874 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789561 4.817712 3.915581 4.672536 18 C 6.681097 4.387797 4.270111 3.670762 4.346681 19 C 10.394388 8.972016 8.927987 8.919926 9.263362 20 C 7.400321 5.369016 5.282776 4.933532 5.478279 21 C 8.386908 6.411887 6.528304 6.146294 6.769054 22 C 9.269064 7.492001 7.594888 7.344592 7.885185 23 C 9.275493 7.683388 7.628971 7.543355 7.934260 24 C 8.393237 6.839693 6.597877 6.599032 6.872931 25 C 7.414740 5.641205 5.342669 5.237061 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997931 27 C 3.752310 3.588020 2.534615 3.622774 3.664306 28 C 4.416443 4.729811 3.809707 4.770107 4.655268 29 C 4.715297 5.090118 4.354551 5.125932 5.093408 30 C 4.372067 4.400201 3.851722 4.424444 4.634115 31 C 3.676119 3.114038 2.564715 3.127944 3.614916 32 H 3.132222 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601527 4.874301 5.925443 34 H 4.414309 2.665913 1.923667 2.470372 3.065768 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131676 5.747477 5.877004 4.951738 5.671660 37 H 8.625738 6.564929 6.820659 6.312885 7.046770 38 H 10.104145 8.352752 8.556437 8.275302 8.863559 39 H 8.646154 7.296862 6.939009 7.074726 7.214810 40 H 6.869373 5.155171 4.627048 4.613648 4.791241 41 H 4.047391 3.828737 2.726233 3.862668 3.817598 42 H 5.547985 6.138420 5.438442 6.176503 6.056710 43 H 5.013384 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811250 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091408 4.227343 2.788597 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161937 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763000 27 C 4.872032 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534346 6.862828 6.616150 11.491683 7.770010 32 H 6.777560 7.956510 7.074045 8.928453 7.173715 33 H 5.731539 7.623334 7.225601 11.307137 8.092889 34 H 2.423351 4.173124 3.158014 7.099947 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784489 4.035278 2.687839 4.592438 2.152616 41 H 4.888031 7.130782 6.269193 9.752749 6.897545 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521825 8.787495 8.671943 13.627234 9.876279 44 H 3.379876 5.139676 5.008893 9.885331 6.130761 45 H 2.556637 3.927237 3.540242 8.132810 4.485809 46 H 2.766988 4.796142 4.187585 8.573776 5.083939 47 H 2.690422 4.482101 4.395360 9.435863 5.582051 48 H 3.436362 5.706851 5.403191 10.241510 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077335 9.031114 7.922402 6.712253 27 C 8.698109 9.605297 9.359045 8.136741 7.052745 28 C 10.081358 10.988515 10.717453 9.472963 8.413599 29 C 10.846728 11.853563 11.708560 10.518374 9.377575 30 C 10.332317 11.439310 11.457321 10.361688 9.131652 31 C 8.978969 10.109966 10.189791 9.146840 7.884967 32 H 7.949485 8.401461 8.133993 7.370545 6.859990 33 H 9.105764 10.072954 10.137840 9.239499 8.180900 34 H 5.103121 5.998756 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247572 9.040130 8.662784 7.388714 6.406044 42 H 11.923792 12.919523 12.745443 11.534549 10.415747 43 H 11.065129 12.224320 12.325075 11.274992 10.012239 44 H 7.095244 8.253982 8.567302 7.791124 6.554755 45 H 5.426150 6.526781 6.825708 6.107313 4.917483 46 H 6.440695 7.428285 7.307521 6.150609 4.920035 47 H 6.779502 7.936294 8.091807 7.127113 5.814754 48 H 7.831954 8.934991 8.935002 7.822204 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627561 5.616159 6.435954 7.197622 7.207246 33 H 3.174617 3.708391 4.122275 4.110039 3.623813 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220718 37 H 8.340701 9.143847 10.514471 11.166419 10.527518 38 H 10.055657 10.629286 12.014872 12.850656 12.390294 39 H 8.144552 8.173859 9.455359 10.592945 10.578262 40 H 5.893370 6.117203 7.455053 8.467707 8.313710 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745766 3.997081 4.937866 4.995769 4.060101 45 H 3.463044 4.490915 5.717377 6.142570 5.438085 46 H 3.324187 3.653416 4.731926 5.436435 5.219760 47 H 4.007322 4.726409 5.637010 5.956930 5.402376 48 H 2.666401 3.192204 3.926328 4.232115 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471493 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434950 5.041102 4.991189 0.000000 35 H 2.835414 7.123698 4.775358 3.474570 0.000000 36 H 7.860995 8.761247 8.544435 5.215891 5.207856 37 H 9.150440 8.404843 9.278441 5.631464 6.818161 38 H 11.044714 9.156544 10.911009 7.022237 8.942657 39 H 9.441080 7.424495 9.518381 5.019111 8.084069 40 H 7.126767 6.495608 7.597893 2.752080 5.630502 41 H 3.369655 5.280510 4.270781 3.172616 4.523839 42 H 3.390749 7.978795 4.877119 6.933496 6.066688 43 H 2.136509 7.995331 4.120212 6.556890 4.579168 44 H 2.813197 5.156272 2.673723 3.644923 2.556435 45 H 4.109459 4.603101 3.785193 2.558544 3.022977 46 H 4.246882 7.426935 6.270695 2.645809 3.063032 47 H 4.426063 8.601743 6.839901 3.873999 2.512152 48 H 3.062205 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804026 10.085845 7.324226 5.425742 42 H 11.096140 12.249467 13.921999 11.567505 9.485535 43 H 9.734759 11.177375 13.144217 11.543575 9.235696 44 H 6.030573 7.107198 9.061255 8.306255 6.113486 45 H 4.832610 5.528743 7.345056 6.678527 4.606694 46 H 5.807061 6.876307 8.453202 6.377306 4.041497 47 H 5.372211 6.965022 8.865002 7.545788 5.158443 48 H 6.702998 8.111932 9.924025 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996191 4.538677 0.000000 45 H 4.566516 7.201936 6.089809 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896102 6.869962 5.981330 4.904936 4.824723 48 H 3.557344 5.128182 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658740100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000036 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000679 0.000000417 2 9 0.000000424 0.000001056 0.000000699 3 9 -0.000000410 0.000000315 -0.000000153 4 8 -0.000000087 -0.000000171 -0.000000046 5 7 0.000000578 -0.000000282 0.000000462 6 7 0.000000714 -0.000000511 0.000000135 7 7 0.000001289 -0.000000570 0.000000517 8 7 -0.000000130 -0.000000081 -0.000000224 9 7 -0.000000441 -0.000002059 -0.000001177 10 6 0.000000959 -0.000000672 0.000000120 11 6 0.000000858 -0.000000199 0.000000475 12 6 0.000000532 0.000000229 0.000000315 13 6 0.000000004 0.000000357 0.000000145 14 6 -0.000000182 0.000000542 0.000000153 15 6 -0.000000655 0.000000911 -0.000000010 16 6 -0.000000159 0.000000612 0.000000227 17 6 -0.000000130 0.000000268 0.000000071 18 6 -0.000000129 0.000000104 -0.000000009 19 6 -0.000000299 -0.000001721 -0.000000924 20 6 -0.000000177 -0.000000495 -0.000000387 21 6 -0.000000066 -0.000000617 -0.000000279 22 6 -0.000000170 -0.000001052 -0.000000499 23 6 -0.000000261 -0.000001341 -0.000000737 24 6 -0.000000426 -0.000001115 -0.000000797 25 6 -0.000000448 -0.000000708 -0.000000605 26 6 -0.000000098 0.000000570 0.000000159 27 6 -0.000000179 0.000000314 0.000000016 28 6 -0.000000328 0.000000560 0.000000080 29 6 -0.000000084 0.000000895 0.000000299 30 6 0.000000078 0.000001083 0.000000589 31 6 0.000000018 0.000000920 0.000000497 32 1 0.000001004 -0.000001152 0.000000096 33 1 0.000000888 0.000000238 0.000000570 34 1 -0.000000151 -0.000000163 -0.000000114 35 1 -0.000000036 0.000000972 0.000000367 36 1 -0.000000003 0.000000261 0.000000120 37 1 0.000000138 -0.000000487 -0.000000114 38 1 0.000000012 -0.000001181 -0.000000494 39 1 -0.000000608 -0.000001329 -0.000000967 40 1 -0.000000496 -0.000000597 -0.000000577 41 1 -0.000000370 0.000000059 -0.000000185 42 1 -0.000000162 0.000001043 0.000000356 43 1 0.000000194 0.000001394 0.000000725 44 1 0.000000635 0.000000497 0.000000591 45 1 0.000000532 0.000000040 0.000000323 46 1 -0.000000786 0.000000541 -0.000000226 47 1 -0.000000782 0.000001053 -0.000000009 48 1 -0.000000687 0.000000989 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 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 0.000000202 RMS 0.000000049 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= -4.55D-12 DEPred=-2.19D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00257 0.00307 0.00399 0.00521 Eigenvalues --- 0.00798 0.00940 0.01189 0.01390 0.01621 Eigenvalues --- 0.01796 0.01906 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02138 0.02172 0.02179 0.02183 Eigenvalues --- 0.02185 0.02202 0.02208 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02399 Eigenvalues --- 0.02484 0.02498 0.03090 0.04606 0.04626 Eigenvalues --- 0.04865 0.05080 0.05416 0.05538 0.05582 Eigenvalues --- 0.05733 0.05968 0.06532 0.06662 0.07058 Eigenvalues --- 0.07455 0.08518 0.08553 0.09785 0.12603 Eigenvalues --- 0.14914 0.15525 0.15797 0.15878 0.15952 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16078 0.16146 0.16881 0.18334 Eigenvalues --- 0.18842 0.19357 0.20596 0.22016 0.22085 Eigenvalues --- 0.22468 0.22907 0.23194 0.23361 0.23873 Eigenvalues --- 0.24132 0.24524 0.24721 0.24900 0.24968 Eigenvalues --- 0.25070 0.25178 0.25800 0.25975 0.26920 Eigenvalues --- 0.27510 0.29057 0.29383 0.29460 0.30984 Eigenvalues --- 0.32220 0.33504 0.34422 0.34487 0.34539 Eigenvalues --- 0.34620 0.34730 0.34813 0.35031 0.35326 Eigenvalues --- 0.35414 0.35460 0.35480 0.35493 0.35511 Eigenvalues --- 0.35680 0.35900 0.35967 0.36392 0.36751 Eigenvalues --- 0.39740 0.40137 0.40904 0.41720 0.42318 Eigenvalues --- 0.42864 0.44036 0.45369 0.45673 0.46585 Eigenvalues --- 0.46754 0.46812 0.47385 0.47537 0.47741 Eigenvalues --- 0.47989 0.48163 0.49151 0.51328 0.52062 Eigenvalues --- 0.52322 0.53671 0.54544 0.56163 0.59232 Eigenvalues --- 0.62791 0.67614 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.67504033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90547686D-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 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.211004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391329 9.345236 -0.041480 4 8 0 1.083781 8.428253 4.480560 5 7 0 1.110904 11.214544 5.090710 6 7 0 2.125524 10.941222 5.939062 7 7 0 2.681285 12.651149 4.565565 8 7 0 -0.489326 7.380106 6.492309 9 7 0 3.766282 4.199788 11.972320 10 6 0 3.039742 11.827501 5.584278 11 6 0 1.459772 12.231652 4.281603 12 6 0 -0.109699 10.439045 5.114161 13 6 0 -0.053194 9.196324 4.182570 14 6 0 -1.352527 8.344516 4.379679 15 6 0 -1.369744 7.119391 3.455924 16 6 0 -1.475307 7.895682 5.810245 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030405 7.772167 19 6 0 2.981166 4.681839 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110580 6.362884 10.063664 22 6 0 0.820025 5.787032 10.912854 23 6 0 2.016333 5.273697 10.389925 24 6 0 2.265923 5.345694 9.012287 25 6 0 1.325498 5.920953 8.171946 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974628 28 6 0 1.303021 9.709453 0.659609 29 6 0 0.339170 10.493151 0.044163 30 6 0 -0.779369 10.860555 0.785694 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997284 11.884486 6.084746 33 1 0 0.801808 12.632159 3.523080 34 1 0 0.898479 7.980580 5.330080 35 1 0 -2.210876 8.979444 4.143988 36 1 0 -2.733844 7.070017 8.960871 37 1 0 -1.020677 6.776264 10.485667 38 1 0 0.630838 5.739749 11.979821 39 1 0 3.190886 4.948684 8.607844 40 1 0 1.514004 5.969819 7.105387 41 1 0 1.960988 8.672032 2.421734 42 1 0 0.462290 10.806132 -0.986516 43 1 0 -1.565893 11.471803 0.357049 44 1 0 -0.941703 11.087872 4.836167 45 1 0 -0.251746 10.115183 6.146549 46 1 0 -0.490043 6.497026 3.635564 47 1 0 -2.265122 6.519466 3.637554 48 1 0 -1.371473 7.427377 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927424 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795767 0.000000 5 N 5.447015 3.884225 5.610096 2.852443 0.000000 6 N 5.938700 5.186195 6.195539 3.086660 1.350503 7 N 7.633027 5.326153 5.677851 4.515760 2.192192 8 N 2.556052 5.270883 7.406099 2.760510 4.384989 9 N 9.349224 12.699490 13.141443 9.011227 10.179115 10 C 7.218945 5.844677 6.183140 4.074170 2.083204 11 C 6.596125 4.018628 5.280932 3.827113 1.345686 12 C 4.088700 3.015387 5.833712 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879161 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233801 7.162036 2.932682 4.268613 17 C 1.714637 6.346400 9.526117 4.977104 5.927561 18 C 2.543225 6.358970 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242065 7.976605 9.179395 20 C 3.982864 7.642705 9.471930 4.748865 6.060385 21 C 4.699270 8.734472 10.829030 6.071516 7.054140 22 C 6.073827 9.959786 11.624424 6.958450 7.964914 23 C 6.764675 10.225737 11.204118 6.763245 8.012187 24 C 6.297186 9.316360 9.898624 5.606798 7.152358 25 C 4.981852 7.997025 8.962258 4.468927 6.128798 26 C 5.267967 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650340 3.666044 28 C 7.595401 4.078187 1.344839 4.035988 4.683681 29 C 7.844067 3.617362 2.352956 4.949733 5.155931 30 C 6.931795 2.343703 3.610226 4.799942 4.715040 31 C 5.611424 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919653 6.823307 4.796609 3.125399 33 H 6.777017 3.412371 5.102599 4.320775 2.136033 34 H 4.099365 4.781270 5.739734 0.977974 3.249760 35 H 2.845821 2.292978 6.231552 3.357358 4.114144 36 H 2.448617 7.257322 10.605958 6.040882 6.851083 37 H 4.423457 8.746294 11.360555 6.574125 7.303939 38 H 6.770109 10.822131 12.673221 7.979482 8.812700 39 H 7.122449 9.755099 9.735489 5.794978 7.480478 40 H 4.926403 7.377015 7.952411 3.621976 5.632810 41 H 6.561007 4.513734 2.589559 2.251152 3.782915 42 H 8.877528 4.504718 2.597788 5.994120 6.125372 43 H 7.374187 2.555517 4.510069 5.769515 5.444169 44 H 4.150768 2.316426 6.159328 3.361936 2.072205 45 H 3.497297 3.846041 6.772766 2.721192 2.044554 46 H 4.208512 4.651708 5.471312 2.630699 5.189938 47 H 3.463533 4.388895 6.572884 3.945793 5.962631 48 H 4.611345 3.467519 4.882058 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194521 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356846 2.087248 12 C 2.434926 3.603325 3.376465 10.049174 3.473873 13 C 3.297991 4.422654 2.970481 10.011692 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172182 10.364933 6.792624 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038614 8.044452 2.306737 7.760532 7.354308 18 C 5.252827 7.378639 1.378670 6.862467 6.560367 19 C 8.261217 10.413675 6.486658 1.163213 9.127027 20 C 5.643479 7.883083 2.462904 5.393122 6.869677 21 C 6.555431 8.807149 3.732662 4.832392 7.736372 22 C 7.280701 9.532495 4.877859 3.510305 8.355126 23 C 7.207145 9.422958 5.089863 2.592214 8.191090 24 C 6.385480 8.562449 4.252119 3.510837 7.373185 25 C 5.552378 7.754977 2.871218 4.833496 6.672478 26 C 4.023526 4.382585 4.427012 11.345339 4.659439 27 C 4.397586 4.502677 5.181883 11.508992 4.787748 28 C 5.483283 5.080322 6.531367 12.821915 5.635130 29 C 6.175894 5.530419 7.208054 13.915187 6.306064 30 C 5.916258 5.428606 6.690524 13.790191 6.208622 31 C 4.909042 4.873734 5.365996 12.571948 5.434544 32 H 2.101061 2.151171 6.370653 9.683567 1.081944 33 H 3.232408 2.149318 6.169879 12.299701 3.147119 34 H 3.262192 5.057380 1.907184 8.163212 4.410036 35 H 5.086770 6.131263 3.322082 10.947799 6.144497 36 H 6.908763 8.932602 3.350793 7.717427 8.207882 37 H 6.922215 9.125043 4.073557 5.635898 8.125614 38 H 8.110497 10.341324 5.835951 3.493214 9.152405 39 H 6.645893 8.713649 4.891958 3.494514 7.515511 40 H 5.142870 7.242472 2.525491 5.647372 6.241320 41 H 4.189021 4.576921 4.923687 10.699241 4.595908 42 H 7.123779 6.257286 8.281066 14.916152 7.131745 43 H 6.713192 6.094340 7.452677 14.704721 6.975838 44 H 3.262785 3.955136 4.085949 10.978866 4.118085 45 H 2.525233 4.187278 2.767064 9.223669 3.752608 46 H 5.647847 6.985374 2.990121 9.638211 6.683624 47 H 6.642788 7.932571 3.470415 10.546425 7.752841 48 H 6.086693 6.954838 4.179218 11.326921 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789575 4.817716 3.915581 4.672530 18 C 6.681097 4.387806 4.270114 3.670762 4.346679 19 C 10.394370 8.972020 8.927987 8.919926 9.263362 20 C 7.400316 5.369024 5.282778 4.933532 5.478277 21 C 8.386934 6.411916 6.528319 6.146298 6.769049 22 C 9.269083 7.492026 7.594900 7.344596 7.885180 23 C 9.275478 7.683392 7.628972 7.543355 7.934260 24 C 8.393192 6.839677 6.597865 6.599028 6.872935 25 C 7.414696 5.641187 5.342655 5.237057 5.562503 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752298 3.588021 2.534616 3.622773 3.664301 28 C 4.416435 4.729812 3.809708 4.770106 4.655263 29 C 4.715298 5.090117 4.354551 5.125931 5.093403 30 C 4.372074 4.400199 3.851722 4.424442 4.634111 31 C 3.676126 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414291 2.665913 1.923667 2.470373 3.065770 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131693 5.747492 5.877009 4.951738 5.671653 37 H 8.625792 6.564977 6.820685 6.312894 7.046762 38 H 10.104182 8.352788 8.556456 8.275307 8.863552 39 H 8.646082 7.296831 6.938987 7.074719 7.214817 40 H 6.869297 5.155131 4.627019 4.613640 4.791252 41 H 4.047373 3.828739 2.726234 3.862667 3.817593 42 H 5.547987 6.138419 5.438442 6.176501 6.056706 43 H 5.013396 5.081064 4.701135 5.099706 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882956 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290410 6.763002 27 C 4.872032 7.236118 6.550270 10.519518 7.365489 28 C 6.126820 8.529473 7.903284 11.853600 8.745243 29 C 6.579275 8.992567 8.553382 12.907194 9.546560 30 C 5.875450 8.224460 7.967937 12.730874 9.097430 31 C 4.534345 6.862831 6.616152 11.491682 7.770011 32 H 6.777548 7.956500 7.074027 8.928413 7.173691 33 H 5.731543 7.623355 7.225608 11.307123 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784484 4.035284 2.687840 4.592438 2.152616 41 H 4.888031 7.130783 6.269195 9.752748 6.897546 42 H 7.643360 10.059196 9.629630 13.924171 10.616586 43 H 6.521824 8.787497 8.671944 13.627233 9.876279 44 H 3.379887 5.139699 5.008909 9.885340 6.130775 45 H 2.556636 3.927250 3.540252 8.132819 4.485820 46 H 2.766988 4.796135 4.187583 8.573776 5.083937 47 H 2.690421 4.482091 4.395356 9.435863 5.582048 48 H 3.436362 5.706846 5.403190 10.241511 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077347 9.031114 7.922390 6.712239 27 C 8.698122 9.605308 9.359045 8.136729 7.052731 28 C 10.081371 10.988526 10.717453 9.472951 8.413586 29 C 10.846740 11.853574 11.708560 10.518362 9.377563 30 C 10.332330 11.439321 11.457320 10.361676 9.131640 31 C 8.978982 10.109977 10.189791 9.146828 7.884954 32 H 7.949491 8.401461 8.133957 7.370475 6.859924 33 H 9.105795 10.072977 10.137830 9.239459 8.180861 34 H 5.103132 5.998764 5.846268 4.729817 3.535620 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247585 9.040141 8.662784 7.388701 6.406030 42 H 11.923804 12.919534 12.745443 11.534537 10.415734 43 H 11.065142 12.224330 12.325075 11.274980 10.012227 44 H 7.095280 8.254012 8.567312 7.791114 6.554744 45 H 5.426183 6.526810 6.825717 6.107302 4.917469 46 H 6.440688 7.428279 7.307520 6.150615 4.920042 47 H 6.779489 7.936284 8.091806 7.127122 5.814765 48 H 7.831950 8.934987 8.935002 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627578 5.616184 6.435987 7.197656 7.207274 33 H 3.174599 3.708360 4.122243 4.110018 3.623807 34 H 3.195849 3.611659 4.996595 5.879350 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302183 8.312431 9.600722 10.033391 9.220720 37 H 8.340726 9.143870 10.514494 11.166442 10.527542 38 H 10.055675 10.629304 12.014890 12.850674 12.390311 39 H 8.144529 8.173835 9.455336 10.592923 10.578240 40 H 5.893342 6.117175 7.455027 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995761 4.060093 45 H 3.463043 4.490919 5.717379 6.142569 5.438081 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007319 4.726404 5.637004 5.956925 5.402372 48 H 2.666398 3.192200 3.926322 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471513 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041090 4.991170 0.000000 35 H 2.835413 7.123697 4.775366 3.474570 0.000000 36 H 7.860998 8.761238 8.544462 5.215893 5.207856 37 H 9.150465 8.404878 9.278501 5.631484 6.818171 38 H 11.044731 9.156563 10.911050 7.022251 8.942664 39 H 9.441058 7.424395 9.518314 5.019089 8.084062 40 H 7.126742 6.495511 7.597823 2.752044 5.630493 41 H 3.369655 5.280532 4.270745 3.172619 4.523838 42 H 3.390749 7.978833 4.877100 6.933498 6.066686 43 H 2.136509 7.995359 4.120216 6.556890 4.579167 44 H 2.813190 5.156272 2.673734 3.644926 2.556439 45 H 4.109454 4.603097 3.785199 2.558548 3.022970 46 H 4.246879 7.426932 6.270677 2.645811 3.063032 47 H 4.426060 8.601739 6.839896 3.874000 2.512152 48 H 3.062201 7.887415 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804049 10.085862 7.324201 5.425712 42 H 11.096141 12.249490 13.922017 11.567483 9.485511 43 H 9.734762 11.177399 13.144234 11.543554 9.235673 44 H 6.030598 7.107253 9.061297 8.306230 6.113454 45 H 4.832625 5.528796 7.345097 6.678503 4.606657 46 H 5.807053 6.876297 8.453193 6.377316 4.041512 47 H 5.372199 6.965001 8.864986 7.545804 5.158467 48 H 6.702991 8.111927 9.924020 8.087210 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996183 4.538669 0.000000 45 H 4.566522 7.201935 6.089803 1.771797 0.000000 46 H 3.494508 6.390537 6.054298 4.766688 4.410544 47 H 4.896097 6.869956 5.981327 4.904941 4.824720 48 H 3.557339 5.128177 4.538683 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659987254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000026 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000085 0.000000755 0.000000300 2 9 0.000000245 0.000001136 0.000000628 3 9 -0.000000468 0.000000347 -0.000000122 4 8 -0.000000154 0.000000056 -0.000000322 5 7 0.000000864 0.000000010 0.000000246 6 7 0.000000785 -0.000000661 0.000000273 7 7 0.000000876 -0.000000458 0.000000199 8 7 -0.000000277 0.000000215 -0.000000002 9 7 -0.000000410 -0.000002060 -0.000001153 10 6 0.000000884 -0.000000952 0.000000309 11 6 0.000000865 -0.000000090 0.000000536 12 6 0.000000553 0.000000095 0.000000374 13 6 0.000000070 0.000000431 0.000000161 14 6 -0.000000208 0.000000635 0.000000199 15 6 -0.000000649 0.000000772 -0.000000004 16 6 -0.000000095 0.000000304 0.000000049 17 6 0.000000060 0.000000361 0.000000058 18 6 -0.000000126 -0.000000236 -0.000000084 19 6 -0.000000371 -0.000001728 -0.000000977 20 6 -0.000000198 -0.000000442 -0.000000311 21 6 -0.000000018 -0.000000654 -0.000000367 22 6 0.000000002 -0.000001052 -0.000000553 23 6 -0.000000377 -0.000001261 -0.000000751 24 6 -0.000000517 -0.000001146 -0.000000777 25 6 -0.000000355 -0.000000754 -0.000000505 26 6 0.000000079 0.000000474 0.000000287 27 6 -0.000000241 0.000000348 0.000000032 28 6 -0.000000278 0.000000513 0.000000112 29 6 -0.000000113 0.000000907 0.000000331 30 6 0.000000077 0.000001101 0.000000506 31 6 0.000000153 0.000000936 0.000000448 32 1 0.000001081 -0.000001131 0.000000115 33 1 0.000000968 0.000000168 0.000000690 34 1 -0.000000221 -0.000000165 -0.000000062 35 1 -0.000000035 0.000000942 0.000000421 36 1 0.000000050 0.000000296 0.000000172 37 1 0.000000127 -0.000000430 -0.000000118 38 1 0.000000037 -0.000001165 -0.000000507 39 1 -0.000000631 -0.000001349 -0.000000942 40 1 -0.000000536 -0.000000632 -0.000000569 41 1 -0.000000325 0.000000038 -0.000000168 42 1 -0.000000159 0.000001036 0.000000377 43 1 0.000000194 0.000001392 0.000000731 44 1 0.000000668 0.000000442 0.000000588 45 1 0.000000538 0.000000086 0.000000364 46 1 -0.000000817 0.000000547 -0.000000243 47 1 -0.000000813 0.000001024 -0.000000017 48 1 -0.000000700 0.000001002 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 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= -2.73D-12 DEPred=-1.21D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00496 Eigenvalues --- 0.00801 0.00944 0.01215 0.01375 0.01623 Eigenvalues --- 0.01796 0.01909 0.02043 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02172 0.02179 0.02182 Eigenvalues --- 0.02185 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02399 Eigenvalues --- 0.02484 0.02497 0.03102 0.04611 0.04625 Eigenvalues --- 0.04901 0.05089 0.05410 0.05539 0.05582 Eigenvalues --- 0.05728 0.05981 0.06519 0.06667 0.07054 Eigenvalues --- 0.07452 0.08502 0.08554 0.09797 0.12597 Eigenvalues --- 0.14895 0.15526 0.15806 0.15891 0.15954 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16011 Eigenvalues --- 0.16020 0.16081 0.16143 0.16864 0.18410 Eigenvalues --- 0.18851 0.19341 0.20655 0.22024 0.22109 Eigenvalues --- 0.22502 0.22909 0.23175 0.23352 0.23861 Eigenvalues --- 0.24108 0.24577 0.24724 0.24896 0.24966 Eigenvalues --- 0.25071 0.25162 0.25798 0.25973 0.26968 Eigenvalues --- 0.27500 0.29011 0.29398 0.29484 0.30977 Eigenvalues --- 0.32219 0.33495 0.34437 0.34489 0.34538 Eigenvalues --- 0.34632 0.34728 0.34814 0.35034 0.35327 Eigenvalues --- 0.35414 0.35461 0.35479 0.35493 0.35510 Eigenvalues --- 0.35683 0.35890 0.35967 0.36391 0.36754 Eigenvalues --- 0.39740 0.40161 0.40891 0.41722 0.42324 Eigenvalues --- 0.42879 0.44078 0.45367 0.45699 0.46581 Eigenvalues --- 0.46789 0.46811 0.47424 0.47534 0.47753 Eigenvalues --- 0.47992 0.48173 0.49168 0.51377 0.52012 Eigenvalues --- 0.52282 0.53660 0.54513 0.56126 0.59249 Eigenvalues --- 0.62769 0.67633 1.25847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.48378918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88988249D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 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2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 -0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 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0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.092179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790034 3 9 0 2.391343 9.345250 -0.041471 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110896 11.214546 5.090710 6 7 0 2.125529 10.941221 5.939045 7 7 0 2.681256 12.651174 4.565565 8 7 0 -0.489326 7.380097 6.492305 9 7 0 3.766276 4.199778 11.972321 10 6 0 3.039734 11.827514 5.584261 11 6 0 1.459743 12.231670 4.281614 12 6 0 -0.109700 10.439038 5.114166 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369738 7.119385 3.455920 16 6 0 -1.475306 7.895674 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030402 7.772166 19 6 0 2.981160 4.681831 11.262193 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820041 5.787065 10.912859 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974633 28 6 0 1.303032 9.709462 0.659615 29 6 0 0.339180 10.493158 0.044168 30 6 0 -0.779362 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997283 11.884501 6.084718 33 1 0 0.801766 12.632182 3.523105 34 1 0 0.898481 7.980574 5.330078 35 1 0 -2.210875 8.979435 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020645 6.776330 10.485672 38 1 0 0.630867 5.739811 11.979829 39 1 0 3.190852 4.948610 8.607836 40 1 0 1.513974 5.969750 7.105378 41 1 0 1.960996 8.672038 2.421740 42 1 0 0.462302 10.806142 -0.986510 43 1 0 -1.565887 11.471805 0.357051 44 1 0 -0.941710 11.087859 4.836177 45 1 0 -0.251740 10.115172 6.146553 46 1 0 -0.490036 6.497020 3.635561 47 1 0 -2.265116 6.519458 3.637547 48 1 0 -1.371465 7.427372 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927421 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246567 4.795764 0.000000 5 N 5.447007 3.884221 5.610088 2.852449 0.000000 6 N 5.938703 5.186190 6.195510 3.086656 1.350503 7 N 7.633017 5.326138 5.677849 4.515777 2.192192 8 N 2.556052 5.270885 7.406099 2.760511 4.384995 9 N 9.349223 12.699492 13.141443 9.011229 10.179125 10 C 7.218945 5.844667 6.183115 4.074175 2.083204 11 C 6.596111 4.018616 5.280943 3.827131 1.345686 12 C 4.088690 3.015391 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882668 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715545 3.808651 5.597494 2.963575 5.059292 16 C 1.737227 4.233802 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977102 5.927553 18 C 2.543225 6.358969 8.775469 4.072176 5.347671 19 C 8.188863 11.582970 12.242065 7.976607 9.179404 20 C 3.982864 7.642704 9.471929 4.748865 6.060387 21 C 4.699271 8.734460 10.829019 6.071504 7.054116 22 C 6.073827 9.959776 11.624414 6.958441 7.964896 23 C 6.764674 10.225737 11.204118 6.763246 8.012194 24 C 6.297184 9.316372 9.898634 5.606812 7.152392 25 C 4.981851 7.997037 8.962269 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359819 3.018213 27 C 6.424967 3.624374 2.348508 2.650337 3.666039 28 C 7.595401 4.078187 1.344839 4.035986 4.683673 29 C 7.844066 3.617362 2.352956 4.949731 5.155922 30 C 6.931794 2.343703 3.610226 4.799941 4.715032 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006679 6.919642 6.823271 4.796612 3.125399 33 H 6.776994 3.412357 5.102634 4.320798 2.136033 34 H 4.099364 4.781272 5.739731 0.977974 3.249768 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605957 6.040880 6.851073 37 H 4.423458 8.746271 11.360534 6.574104 7.303893 38 H 6.770110 10.822115 12.673204 7.979467 8.812668 39 H 7.122447 9.755119 9.735510 5.795002 7.480531 40 H 4.926400 7.377038 7.952434 3.622010 5.632872 41 H 6.561007 4.513734 2.589559 2.251149 3.782911 42 H 8.877528 4.504718 2.597788 5.994118 6.125363 43 H 7.374186 2.555516 4.510069 5.769514 5.444160 44 H 4.150747 2.316432 6.159333 3.361936 2.072204 45 H 3.497291 3.846050 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471317 2.630699 5.189942 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882063 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194538 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376463 10.049171 3.473873 13 C 3.297986 4.422659 2.970480 10.011692 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172181 10.364932 6.792626 16 C 4.717834 6.437469 1.305063 8.894103 5.991329 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261233 10.413702 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869694 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422981 5.089862 2.592214 8.191115 24 C 6.385523 8.562504 4.252122 3.510837 7.373242 25 C 5.552423 7.755030 2.871222 4.833496 6.672532 26 C 4.023511 4.382582 4.427012 11.345340 4.659426 27 C 4.397563 4.502677 5.181883 11.508993 4.787731 28 C 5.483257 5.080317 6.531367 12.821915 5.635106 29 C 6.175871 5.530405 7.208054 13.915188 6.306039 30 C 5.916240 5.428590 6.690524 13.790192 6.208601 31 C 4.909029 4.873721 5.365997 12.571949 5.434529 32 H 2.101061 2.151171 6.370670 9.683605 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262196 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922178 9.124995 4.073550 5.635899 8.125575 38 H 8.110472 10.341293 5.835948 3.493214 9.152380 39 H 6.645957 8.713732 4.891963 3.494513 7.515594 40 H 5.142943 7.242556 2.525499 5.647372 6.241405 41 H 4.188998 4.576930 4.923687 10.699241 4.595895 42 H 7.123755 6.257271 8.281066 14.916152 7.131717 43 H 6.713176 6.094320 7.452678 14.704722 6.975816 44 H 3.262787 3.955132 4.085941 10.978859 4.118085 45 H 2.525238 4.187277 2.767061 9.223661 3.752611 46 H 5.647844 6.985386 2.990120 9.638210 6.683628 47 H 6.642789 7.932575 3.470414 10.546424 7.752844 48 H 6.086687 6.954840 4.179217 11.326920 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918874 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681096 4.387798 4.270111 3.670762 4.346681 19 C 10.394386 8.972017 8.927987 8.919926 9.263362 20 C 7.400320 5.369017 5.282776 4.933532 5.478278 21 C 8.386909 6.411888 6.528304 6.146294 6.769054 22 C 9.269065 7.492003 7.594889 7.344592 7.885185 23 C 9.275491 7.683388 7.628971 7.543355 7.934259 24 C 8.393234 6.839692 6.597876 6.599031 6.872931 25 C 7.414737 5.641204 5.342668 5.237060 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664305 28 C 4.416443 4.729811 3.809707 4.770107 4.655268 29 C 4.715297 5.090118 4.354551 5.125932 5.093407 30 C 4.372068 4.400201 3.851722 4.424444 4.634114 31 C 3.676120 3.114038 2.564715 3.127944 3.614916 32 H 3.132223 4.460789 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601527 4.874301 5.925443 34 H 4.414308 2.665913 1.923667 2.470372 3.065768 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625741 6.564932 6.820660 6.312885 7.046770 38 H 10.104147 8.352754 8.556438 8.275302 8.863558 39 H 8.646149 7.296860 6.939008 7.074725 7.214809 40 H 6.869369 5.155169 4.627047 4.613647 4.791241 41 H 4.047390 3.828737 2.726233 3.862668 3.817597 42 H 5.547986 6.138420 5.438442 6.176502 6.056710 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763000 27 C 4.872032 7.236117 6.550269 10.519518 7.365487 28 C 6.126820 8.529472 7.903283 11.853600 8.745242 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534346 6.862828 6.616150 11.491683 7.770010 32 H 6.777559 7.956509 7.074044 8.928450 7.173713 33 H 5.731540 7.623335 7.225601 11.307136 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888031 7.130782 6.269193 9.752748 6.897544 42 H 7.643361 10.059196 9.629629 13.924171 10.616585 43 H 6.521825 8.787495 8.671943 13.627234 9.876279 44 H 3.379877 5.139677 5.008894 9.885332 6.130762 45 H 2.556637 3.927237 3.540243 8.132811 4.485810 46 H 2.766988 4.796141 4.187585 8.573776 5.083938 47 H 2.690422 4.482100 4.395360 9.435863 5.582051 48 H 3.436362 5.706850 5.403191 10.241510 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031113 7.922401 6.712252 27 C 8.698109 9.605297 9.359045 8.136740 7.052744 28 C 10.081359 10.988515 10.717453 9.472962 8.413598 29 C 10.846728 11.853564 11.708560 10.518373 9.377574 30 C 10.332318 11.439311 11.457320 10.361687 9.131651 31 C 8.978969 10.109967 10.189791 9.146839 7.884966 32 H 7.949485 8.401460 8.133990 7.370541 6.859986 33 H 9.105765 10.072955 10.137839 9.239497 8.180897 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247572 9.040130 8.662783 7.388712 6.406042 42 H 11.923793 12.919523 12.745442 11.534547 10.415746 43 H 11.065130 12.224320 12.325075 11.274991 10.012238 44 H 7.095246 8.253983 8.567303 7.791123 6.554755 45 H 5.426152 6.526783 6.825708 6.107313 4.917482 46 H 6.440694 7.428284 7.307520 6.150609 4.920035 47 H 6.779501 7.936294 8.091807 7.127113 5.814754 48 H 7.831953 8.934990 8.935002 7.822203 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616160 6.435956 7.197624 7.207248 33 H 3.174616 3.708390 4.122273 4.110038 3.623813 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220718 37 H 8.340702 9.143848 10.514472 11.166420 10.527519 38 H 10.055658 10.629287 12.014873 12.850657 12.390294 39 H 8.144550 8.173857 9.455357 10.592943 10.578260 40 H 5.893368 6.117201 7.455051 8.467705 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745766 3.997080 4.937866 4.995768 4.060101 45 H 3.463044 4.490915 5.717377 6.142569 5.438085 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007322 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192204 3.926327 4.232115 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434950 5.041101 4.991188 0.000000 35 H 2.835414 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761246 8.544437 5.215891 5.207856 37 H 9.150441 8.404844 9.278444 5.631465 6.818161 38 H 11.044714 9.156544 10.911011 7.022238 8.942658 39 H 9.441079 7.424489 9.518377 5.019110 8.084069 40 H 7.126766 6.495602 7.597889 2.752077 5.630501 41 H 3.369655 5.280511 4.270779 3.172616 4.523839 42 H 3.390749 7.978797 4.877118 6.933497 6.066688 43 H 2.136509 7.995333 4.120213 6.556890 4.579168 44 H 2.813197 5.156272 2.673724 3.644923 2.556435 45 H 4.109458 4.603101 3.785194 2.558544 3.022977 46 H 4.246882 7.426934 6.270694 2.645808 3.063032 47 H 4.426063 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804027 10.085845 7.324224 5.425740 42 H 11.096140 12.249469 13.922000 11.567503 9.485533 43 H 9.734759 11.177376 13.144218 11.543573 9.235695 44 H 6.030574 7.107201 9.061257 8.306254 6.113485 45 H 4.832611 5.528746 7.345059 6.678526 4.606692 46 H 5.807060 6.876306 8.453201 6.377306 4.041497 47 H 5.372210 6.965021 8.865001 7.545788 5.158444 48 H 6.702998 8.111932 9.924024 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996191 4.538677 0.000000 45 H 4.566516 7.201936 6.089809 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904937 4.824723 48 H 3.557343 5.128182 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659182061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2224 1098. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000067 0.000000685 0.000000389 2 9 0.000000410 0.000001067 0.000000696 3 9 -0.000000417 0.000000318 -0.000000149 4 8 -0.000000120 -0.000000152 -0.000000024 5 7 0.000000631 -0.000000273 0.000000477 6 7 0.000000684 -0.000000476 0.000000082 7 7 0.000001272 -0.000000500 0.000000446 8 7 -0.000000176 -0.000000041 -0.000000221 9 7 -0.000000387 -0.000002089 -0.000001128 10 6 0.000000942 -0.000000762 0.000000205 11 6 0.000000854 -0.000000243 0.000000500 12 6 0.000000549 0.000000216 0.000000345 13 6 0.000000024 0.000000352 0.000000151 14 6 -0.000000185 0.000000587 0.000000165 15 6 -0.000000651 0.000000884 -0.000000023 16 6 -0.000000117 0.000000588 0.000000206 17 6 -0.000000130 0.000000262 0.000000097 18 6 -0.000000140 0.000000094 -0.000000058 19 6 -0.000000594 -0.000001548 -0.000001191 20 6 -0.000000181 -0.000000493 -0.000000367 21 6 -0.000000036 -0.000000654 -0.000000203 22 6 0.000000034 -0.000001138 -0.000000569 23 6 -0.000000186 -0.000001382 -0.000000661 24 6 -0.000000454 -0.000001137 -0.000000576 25 6 -0.000000363 -0.000000746 -0.000000586 26 6 -0.000000088 0.000000557 0.000000159 27 6 -0.000000196 0.000000323 0.000000017 28 6 -0.000000307 0.000000543 0.000000087 29 6 -0.000000093 0.000000900 0.000000292 30 6 0.000000066 0.000001091 0.000000579 31 6 0.000000041 0.000000912 0.000000502 32 1 0.000001010 -0.000001137 0.000000089 33 1 0.000000900 0.000000234 0.000000568 34 1 -0.000000151 -0.000000145 -0.000000142 35 1 -0.000000031 0.000000966 0.000000372 36 1 0.000000001 0.000000262 0.000000130 37 1 0.000000112 -0.000000481 -0.000000123 38 1 -0.000000008 -0.000001180 -0.000000535 39 1 -0.000000639 -0.000001296 -0.000000972 40 1 -0.000000504 -0.000000580 -0.000000593 41 1 -0.000000363 0.000000059 -0.000000189 42 1 -0.000000161 0.000001043 0.000000355 43 1 0.000000196 0.000001395 0.000000725 44 1 0.000000630 0.000000494 0.000000587 45 1 0.000000527 0.000000045 0.000000313 46 1 -0.000000792 0.000000540 -0.000000228 47 1 -0.000000789 0.000001049 -0.000000008 48 1 -0.000000690 0.000000986 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 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 0.000000318 RMS 0.000000057 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= 3.14D-11 DEPred=-1.09D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00190 0.00253 0.00308 0.00399 0.00533 Eigenvalues --- 0.00795 0.00938 0.01180 0.01397 0.01621 Eigenvalues --- 0.01796 0.01907 0.02040 0.02068 0.02077 Eigenvalues --- 0.02129 0.02138 0.02172 0.02178 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02398 Eigenvalues --- 0.02485 0.02498 0.03091 0.04606 0.04626 Eigenvalues --- 0.04854 0.05084 0.05419 0.05539 0.05580 Eigenvalues --- 0.05750 0.05964 0.06523 0.06670 0.07060 Eigenvalues --- 0.07452 0.08521 0.08556 0.09783 0.12604 Eigenvalues --- 0.14928 0.15524 0.15798 0.15861 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16020 0.16081 0.16147 0.16877 0.18307 Eigenvalues --- 0.18841 0.19338 0.20616 0.22006 0.22072 Eigenvalues --- 0.22434 0.22910 0.23171 0.23362 0.23870 Eigenvalues --- 0.24114 0.24543 0.24724 0.24893 0.24965 Eigenvalues --- 0.25071 0.25168 0.25801 0.25971 0.26898 Eigenvalues --- 0.27494 0.29076 0.29391 0.29464 0.31003 Eigenvalues --- 0.32234 0.33502 0.34422 0.34488 0.34537 Eigenvalues --- 0.34606 0.34726 0.34813 0.35059 0.35327 Eigenvalues --- 0.35414 0.35461 0.35476 0.35493 0.35516 Eigenvalues --- 0.35682 0.35907 0.35967 0.36384 0.36743 Eigenvalues --- 0.39734 0.40159 0.40788 0.41719 0.42324 Eigenvalues --- 0.42868 0.44025 0.45365 0.45756 0.46590 Eigenvalues --- 0.46757 0.46812 0.47412 0.47538 0.47744 Eigenvalues --- 0.47988 0.48199 0.49167 0.51290 0.51969 Eigenvalues --- 0.52269 0.53648 0.54471 0.56125 0.59239 Eigenvalues --- 0.62825 0.67589 1.25800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.90656463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90313339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 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1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 -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 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.258568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699244 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391323 9.345228 -0.041483 4 8 0 1.083780 8.428256 4.480560 5 7 0 1.110908 11.214544 5.090709 6 7 0 2.125522 10.941224 5.939068 7 7 0 2.681296 12.651140 4.565562 8 7 0 -0.489326 7.380110 6.492311 9 7 0 3.766284 4.199790 11.972319 10 6 0 3.039745 11.827497 5.584283 11 6 0 1.459783 12.231645 4.281597 12 6 0 -0.109698 10.439049 5.114160 13 6 0 -0.053194 9.196326 4.182570 14 6 0 -1.352528 8.344520 4.379681 15 6 0 -1.369747 7.119394 3.455927 16 6 0 -1.475307 7.895686 5.810247 17 6 0 -2.183649 7.277660 8.054300 18 6 0 -0.864029 7.030406 7.772168 19 6 0 2.981167 4.681841 11.262191 20 6 0 0.123640 6.433673 8.681929 21 6 0 -0.110588 6.362866 10.063662 22 6 0 0.820018 5.787014 10.912852 23 6 0 2.016334 5.273698 10.389925 24 6 0 2.265933 5.345714 9.012289 25 6 0 1.325507 5.920972 8.171949 26 6 0 0.071824 9.645959 2.730732 27 6 0 1.188351 9.284797 1.974626 28 6 0 1.303017 9.709448 0.659607 29 6 0 0.339166 10.493146 0.044161 30 6 0 -0.779371 10.860554 0.785693 31 6 0 -0.891916 10.436117 2.099969 32 1 0 3.997285 11.884482 6.084756 33 1 0 0.801825 12.632149 3.523067 34 1 0 0.898478 7.980583 5.330081 35 1 0 -2.210877 8.979448 4.143991 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020693 6.776230 10.485664 38 1 0 0.630824 5.739716 11.979817 39 1 0 3.190902 4.948719 8.607848 40 1 0 1.514020 5.969852 7.105391 41 1 0 1.960984 8.672029 2.421732 42 1 0 0.462285 10.806126 -0.986519 43 1 0 -1.565895 11.471803 0.357048 44 1 0 -0.941700 11.087878 4.836164 45 1 0 -0.251747 10.115189 6.146547 46 1 0 -0.490046 6.497028 3.635566 47 1 0 -2.265126 6.519470 3.637558 48 1 0 -1.371477 7.427380 2.407529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246565 4.795767 0.000000 5 N 5.447019 3.884227 5.610098 2.852441 0.000000 6 N 5.938700 5.186197 6.195550 3.086662 1.350503 7 N 7.633031 5.326157 5.677852 4.515753 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384988 9 N 9.349224 12.699491 13.141442 9.011227 10.179114 10 C 7.218946 5.844681 6.183150 4.074168 2.083204 11 C 6.596132 4.018631 5.280927 3.827105 1.345686 12 C 4.088705 3.015386 5.833712 2.422628 1.446312 13 C 4.036806 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008585 5.879160 2.439833 3.848521 15 C 3.715536 3.808649 5.597487 2.963577 5.059290 16 C 1.737227 4.233802 7.162035 2.932682 4.268613 17 C 1.714637 6.346403 9.526117 4.977105 5.927565 18 C 2.543225 6.358972 8.775469 4.072178 5.347673 19 C 8.188863 11.582970 12.242064 7.976605 9.179393 20 C 3.982864 7.642707 9.471929 4.748866 6.060386 21 C 4.699270 8.734480 10.829035 6.071522 7.054154 22 C 6.073826 9.959793 11.624428 6.958456 7.964926 23 C 6.764675 10.225738 11.204117 6.763246 8.012187 24 C 6.297187 9.316357 9.898617 5.606793 7.152345 25 C 4.981854 7.997021 8.962251 4.468921 6.128783 26 C 5.267968 2.374883 3.627077 2.359820 3.018219 27 C 6.424968 3.624374 2.348508 2.650340 3.666046 28 C 7.595401 4.078187 1.344839 4.035988 4.683684 29 C 7.844067 3.617362 2.352956 4.949733 5.155934 30 C 6.931796 2.343703 3.610226 4.799942 4.715043 31 C 5.611426 1.354431 4.068847 3.688101 3.682631 32 H 8.006673 6.919657 6.823322 4.796609 3.125399 33 H 6.777027 3.412375 5.102585 4.320764 2.136033 34 H 4.099365 4.781270 5.739733 0.977974 3.249758 35 H 2.845821 2.292979 6.231551 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851088 37 H 4.423457 8.746307 11.360564 6.574136 7.303964 38 H 6.770108 10.822141 12.673228 7.979490 8.812719 39 H 7.122450 9.755091 9.735478 5.794967 7.480455 40 H 4.926405 7.377006 7.952398 3.621960 5.632782 41 H 6.561007 4.513734 2.589559 2.251152 3.782916 42 H 8.877528 4.504718 2.597788 5.994120 6.125375 43 H 7.374189 2.555517 4.510069 5.769515 5.444172 44 H 4.150776 2.316424 6.159328 3.361936 2.072206 45 H 3.497301 3.846039 6.772767 2.721192 2.044554 46 H 4.208509 4.651707 5.471308 2.630701 5.189937 47 H 3.463529 4.388895 6.572881 3.945794 5.962631 48 H 4.611342 3.467518 4.882055 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452532 6.445848 0.000000 9 N 9.194517 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749618 9.975810 0.000000 11 C 2.203544 1.322387 5.676590 11.356842 2.087248 12 C 2.434925 3.603325 3.376467 10.049176 3.473873 13 C 3.297993 4.422652 2.970481 10.011693 4.295827 14 C 4.612092 5.903665 2.477581 10.051327 5.733607 15 C 5.743629 6.945678 3.172182 10.364933 6.792625 16 C 4.717824 6.437463 1.305063 8.894103 5.991318 17 C 6.038614 8.044455 2.306737 7.760532 7.354308 18 C 5.252825 7.378638 1.378670 6.862467 6.560364 19 C 8.261213 10.413668 6.486658 1.163213 9.127019 20 C 5.643476 7.883081 2.462904 5.393121 6.869673 21 C 6.555442 8.807162 3.732664 4.832392 7.736384 22 C 7.280710 9.532506 4.877860 3.510304 8.355135 23 C 7.207142 9.422952 5.089863 2.592214 8.191084 24 C 6.385463 8.562427 4.252118 3.510836 7.373163 25 C 5.552360 7.754956 2.871217 4.833495 6.672455 26 C 4.023532 4.382585 4.427012 11.345339 4.659443 27 C 4.397594 4.502676 5.181883 11.508992 4.787755 28 C 5.483293 5.080324 6.531367 12.821914 5.635139 29 C 6.175903 5.530423 7.208053 13.915187 6.306074 30 C 5.916265 5.428611 6.690524 13.790191 6.208630 31 C 4.909047 4.873737 5.365997 12.571948 5.434550 32 H 2.101061 2.151172 6.370647 9.683556 1.081944 33 H 3.232408 2.149318 6.169878 12.299697 3.147119 34 H 3.262191 5.057373 1.907183 8.163212 4.410032 35 H 5.086769 6.131264 3.322082 10.947799 6.144498 36 H 6.908763 8.932606 3.350793 7.717428 8.207883 37 H 6.922238 9.125069 4.073560 5.635897 8.125638 38 H 8.110515 10.341343 5.835953 3.493214 9.152422 39 H 6.645866 8.713613 4.891956 3.494514 7.515476 40 H 5.142838 7.242435 2.525488 5.647371 6.241283 41 H 4.189030 4.576918 4.923686 10.699240 4.595914 42 H 7.123789 6.257291 8.281066 14.916151 7.131755 43 H 6.713198 6.094347 7.452678 14.704721 6.975845 44 H 3.262784 3.955138 4.085952 10.978870 4.118085 45 H 2.525230 4.187278 2.767066 9.223672 3.752607 46 H 5.647849 6.985370 2.990122 9.638211 6.683623 47 H 6.642789 7.932569 3.470415 10.546425 7.752841 48 H 6.086697 6.954836 4.179219 11.326921 6.993689 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392943 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901108 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214558 4.789580 4.817718 3.915581 4.672528 18 C 6.681099 4.387810 4.270115 3.670762 4.346678 19 C 10.394366 8.972022 8.927988 8.919926 9.263362 20 C 7.400316 5.369028 5.282779 4.933533 5.478277 21 C 8.386949 6.411930 6.528326 6.146301 6.769046 22 C 9.269094 7.492038 7.594907 7.344598 7.885178 23 C 9.275476 7.683395 7.628973 7.543356 7.934260 24 C 8.393175 6.839671 6.597860 6.599027 6.872938 25 C 7.414678 5.641179 5.342650 5.237055 5.562506 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588022 2.534616 3.622772 3.664299 28 C 4.416431 4.729813 3.809708 4.770105 4.655261 29 C 4.715297 5.090117 4.354551 5.125930 5.093401 30 C 4.372075 4.400199 3.851721 4.424442 4.634109 31 C 3.676126 3.114035 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220237 6.637703 7.643418 33 H 1.081055 2.858695 3.601510 4.874298 5.925428 34 H 4.414284 2.665914 1.923667 2.470372 3.065770 35 H 4.906064 2.736169 2.168898 1.093365 2.154236 36 H 8.131701 5.747498 5.877011 4.951738 5.671650 37 H 8.625820 6.564999 6.820698 6.312898 7.046758 38 H 10.104202 8.352805 8.556465 8.275310 8.863549 39 H 8.646053 7.296817 6.938978 7.074717 7.214821 40 H 6.869265 5.155112 4.627006 4.613636 4.791258 41 H 4.047366 3.828740 2.726234 3.862666 3.817591 42 H 5.547986 6.138419 5.438442 6.176500 6.056704 43 H 5.013399 5.081063 4.701135 5.099706 5.346493 44 H 2.717144 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732911 4.179013 46 H 6.091389 4.227344 2.788595 2.170440 1.092467 47 H 6.849721 4.710554 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717696 1.403234 22 C 5.979264 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944587 3.764671 2.452416 2.425327 25 C 4.161933 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756129 10.290410 6.763003 27 C 4.872031 7.236119 6.550270 10.519518 7.365489 28 C 6.126819 8.529473 7.903284 11.853599 8.745243 29 C 6.579275 8.992568 8.553382 12.907193 9.546560 30 C 5.875450 8.224462 7.967938 12.730874 9.097431 31 C 4.534346 6.862833 6.616153 11.491682 7.770013 32 H 6.777545 7.956498 7.074022 8.928403 7.173684 33 H 5.731544 7.623364 7.225611 11.307120 8.092891 34 H 2.423350 4.173126 3.158015 7.099945 3.772027 35 H 2.119437 4.264661 4.333178 9.802832 5.702966 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829015 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784483 4.035287 2.687840 4.592437 2.152616 41 H 4.888030 7.130783 6.269194 9.752747 6.897545 42 H 7.643360 10.059197 9.629630 13.924171 10.616586 43 H 6.521825 8.787499 8.671945 13.627234 9.876281 44 H 3.379891 5.139707 5.008915 9.885343 6.130781 45 H 2.556637 3.927256 3.540257 8.132823 4.485825 46 H 2.766988 4.796132 4.187581 8.573776 5.083936 47 H 2.690420 4.482087 4.395354 9.435863 5.582047 48 H 3.436362 5.706843 5.403189 10.241511 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036407 9.077353 9.031114 7.922385 6.712234 27 C 8.698128 9.605313 9.359045 8.136723 7.052725 28 C 10.081377 10.988531 10.717453 9.472945 8.413580 29 C 10.846746 11.853579 11.708560 10.518356 9.377557 30 C 10.332337 11.439327 11.457321 10.361671 9.131635 31 C 8.978989 10.109984 10.189792 9.146823 7.884949 32 H 7.949501 8.401468 8.133948 7.370450 6.859899 33 H 9.105810 10.072990 10.137829 9.239443 8.180845 34 H 5.103138 5.998769 5.846268 4.729813 3.535613 35 H 6.804427 8.074369 8.403190 7.546269 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247590 9.040145 8.662783 7.388695 6.406023 42 H 11.923810 12.919539 12.745443 11.534532 10.415729 43 H 11.065149 12.224336 12.325076 11.274976 10.012222 44 H 7.095295 8.254026 8.567317 7.791109 6.554739 45 H 5.426199 6.526824 6.825722 6.107297 4.917462 46 H 6.440684 7.428276 7.307520 6.150618 4.920045 47 H 6.779483 7.936278 8.091806 7.127127 5.814770 48 H 7.831948 8.934986 8.935002 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627584 5.616194 6.436000 7.197669 7.207283 33 H 3.174590 3.708346 4.122230 4.110009 3.623802 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766272 4.044025 5.002128 5.059902 4.106816 36 H 7.302185 8.312431 9.600722 10.033392 9.220721 37 H 8.340738 9.143880 10.514504 11.166453 10.527553 38 H 10.055684 10.629312 12.014898 12.850683 12.390320 39 H 8.144520 8.173825 9.455326 10.592913 10.578231 40 H 5.893329 6.117162 7.455014 8.467671 8.313675 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995760 4.060092 45 H 3.463043 4.490919 5.717380 6.142569 5.438080 46 H 3.324182 3.653409 4.731918 5.436427 5.219755 47 H 4.007318 4.726402 5.637002 5.956923 5.402371 48 H 2.666397 3.192198 3.926320 4.232107 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471519 0.000000 33 H 3.117133 4.163198 0.000000 34 H 4.434949 5.041087 4.991162 0.000000 35 H 2.835413 7.123697 4.775368 3.474569 0.000000 36 H 7.861000 8.761236 8.544473 5.215894 5.207856 37 H 9.150477 8.404899 9.278530 5.631494 6.818176 38 H 11.044741 9.156580 10.911072 7.022258 8.942667 39 H 9.441050 7.424356 9.518287 5.019080 8.084059 40 H 7.126731 6.495471 7.597793 2.752028 5.630490 41 H 3.369655 5.280541 4.270731 3.172618 4.523838 42 H 3.390749 7.978847 4.877091 6.933498 6.066686 43 H 2.136509 7.995368 4.120216 6.556890 4.579167 44 H 2.813189 5.156271 2.673738 3.644927 2.556441 45 H 4.109453 4.603095 3.785201 2.558549 3.022967 46 H 4.246878 7.426933 6.270669 2.645812 3.063032 47 H 4.426060 8.601739 6.839893 3.874001 2.512152 48 H 3.062200 7.887418 5.749547 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804059 10.085869 7.324190 5.425698 42 H 11.096141 12.249501 13.922025 11.567473 9.485500 43 H 9.734764 11.177411 13.144244 11.543545 9.235663 44 H 6.030607 7.107278 9.061315 8.306219 6.113439 45 H 4.832631 5.528821 7.345116 6.678491 4.606640 46 H 5.807050 6.876292 8.453189 6.377322 4.041520 47 H 5.372194 6.964991 8.864978 7.545813 5.158478 48 H 6.702988 8.111924 9.924017 8.087213 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996182 4.538667 0.000000 45 H 4.566523 7.201935 6.089802 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766690 4.410544 47 H 4.896095 6.869954 5.981326 4.904942 4.824719 48 H 3.557338 5.128174 4.538681 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659910977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000037 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3306 3041. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1352 736. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000100 0.000000728 0.000000329 2 9 0.000000236 0.000001132 0.000000626 3 9 -0.000000461 0.000000353 -0.000000131 4 8 -0.000000095 0.000000042 -0.000000460 5 7 0.000000707 0.000000031 0.000000160 6 7 0.000000959 -0.000000692 0.000000423 7 7 0.000000821 -0.000000554 0.000000229 8 7 -0.000000337 0.000000229 -0.000000075 9 7 -0.000000473 -0.000002024 -0.000001209 10 6 0.000000865 -0.000000902 0.000000227 11 6 0.000000983 0.000000021 0.000000569 12 6 0.000000527 -0.000000028 0.000000330 13 6 0.000000083 0.000000525 0.000000154 14 6 -0.000000217 0.000000578 0.000000224 15 6 -0.000000640 0.000000775 0.000000017 16 6 -0.000000015 0.000000312 0.000000012 17 6 0.000000042 0.000000405 -0.000000006 18 6 -0.000000123 -0.000000294 0.000000088 19 6 -0.000000123 -0.000001874 -0.000000761 20 6 -0.000000192 -0.000000436 -0.000000293 21 6 -0.000000068 -0.000000627 -0.000000485 22 6 -0.000000079 -0.000001005 -0.000000537 23 6 -0.000000451 -0.000001231 -0.000000745 24 6 -0.000000531 -0.000001123 -0.000000952 25 6 -0.000000398 -0.000000724 -0.000000508 26 6 0.000000078 0.000000462 0.000000304 27 6 -0.000000194 0.000000337 -0.000000012 28 6 -0.000000341 0.000000526 0.000000154 29 6 -0.000000093 0.000000909 0.000000334 30 6 0.000000115 0.000001084 0.000000479 31 6 0.000000107 0.000000974 0.000000433 32 1 0.000001043 -0.000001137 0.000000096 33 1 0.000000949 0.000000169 0.000000696 34 1 -0.000000260 -0.000000202 0.000000066 35 1 -0.000000029 0.000000972 0.000000415 36 1 0.000000083 0.000000289 0.000000171 37 1 0.000000148 -0.000000421 -0.000000117 38 1 0.000000052 -0.000001163 -0.000000474 39 1 -0.000000610 -0.000001375 -0.000000932 40 1 -0.000000546 -0.000000647 -0.000000567 41 1 -0.000000324 0.000000041 -0.000000163 42 1 -0.000000160 0.000001030 0.000000391 43 1 0.000000189 0.000001390 0.000000738 44 1 0.000000671 0.000000459 0.000000561 45 1 0.000000539 0.000000103 0.000000419 46 1 -0.000000819 0.000000555 -0.000000245 47 1 -0.000000819 0.000001016 -0.000000021 48 1 -0.000000701 0.000001010 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000069 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= -5.59D-11 DEPred=-2.26D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00188 0.00267 0.00303 0.00399 0.00492 Eigenvalues --- 0.00801 0.00945 0.01216 0.01382 0.01624 Eigenvalues --- 0.01796 0.01912 0.02043 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02172 0.02178 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02399 Eigenvalues --- 0.02485 0.02498 0.03104 0.04615 0.04624 Eigenvalues --- 0.04908 0.05092 0.05411 0.05539 0.05582 Eigenvalues --- 0.05726 0.05985 0.06526 0.06675 0.07055 Eigenvalues --- 0.07446 0.08506 0.08556 0.09804 0.12593 Eigenvalues --- 0.14890 0.15534 0.15809 0.15880 0.15954 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16021 0.16086 0.16143 0.16864 0.18417 Eigenvalues --- 0.18849 0.19324 0.20690 0.22023 0.22116 Eigenvalues --- 0.22489 0.22914 0.23149 0.23352 0.23859 Eigenvalues --- 0.24097 0.24599 0.24727 0.24889 0.24963 Eigenvalues --- 0.25072 0.25151 0.25797 0.25979 0.26939 Eigenvalues --- 0.27483 0.29028 0.29406 0.29486 0.30996 Eigenvalues --- 0.32256 0.33487 0.34438 0.34491 0.34537 Eigenvalues --- 0.34629 0.34719 0.34814 0.35069 0.35328 Eigenvalues --- 0.35414 0.35462 0.35473 0.35493 0.35513 Eigenvalues --- 0.35684 0.35898 0.35967 0.36396 0.36744 Eigenvalues --- 0.39743 0.40178 0.40869 0.41719 0.42326 Eigenvalues --- 0.42880 0.44094 0.45367 0.45695 0.46579 Eigenvalues --- 0.46778 0.46811 0.47433 0.47528 0.47764 Eigenvalues --- 0.47992 0.48216 0.49175 0.51356 0.51931 Eigenvalues --- 0.52280 0.53649 0.54453 0.56091 0.59242 Eigenvalues --- 0.62797 0.67624 1.25831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.73473351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88406156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.668982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391343 9.345251 -0.041470 4 8 0 1.083783 8.428249 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125530 10.941222 5.939043 7 7 0 2.681253 12.651177 4.565566 8 7 0 -0.489325 7.380096 6.492305 9 7 0 3.766274 4.199776 11.972322 10 6 0 3.039734 11.827516 5.584260 11 6 0 1.459740 12.231672 4.281615 12 6 0 -0.109700 10.439037 5.114166 13 6 0 -0.053191 9.196319 4.182570 14 6 0 -1.352524 8.344508 4.379676 15 6 0 -1.369737 7.119384 3.455920 16 6 0 -1.475305 7.895673 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030402 7.772166 19 6 0 2.981159 4.681830 11.262193 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110561 6.362923 10.063668 22 6 0 0.820043 5.787069 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265901 5.345646 9.012282 25 6 0 1.325479 5.920908 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188363 9.284806 1.974633 28 6 0 1.303032 9.709462 0.659616 29 6 0 0.339180 10.493159 0.044169 30 6 0 -0.779361 10.860558 0.785697 31 6 0 -0.891910 10.436115 2.099972 32 1 0 3.997282 11.884504 6.084715 33 1 0 0.801761 12.632184 3.523108 34 1 0 0.898482 7.980573 5.330078 35 1 0 -2.210874 8.979434 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020641 6.776338 10.485673 38 1 0 0.630871 5.739819 11.979830 39 1 0 3.190848 4.948602 8.607836 40 1 0 1.513970 5.969742 7.105377 41 1 0 1.960997 8.672039 2.421740 42 1 0 0.462303 10.806143 -0.986509 43 1 0 -1.565887 11.471805 0.357051 44 1 0 -0.941711 11.087858 4.836178 45 1 0 -0.251739 10.115171 6.146554 46 1 0 -0.490035 6.497019 3.635561 47 1 0 -2.265115 6.519458 3.637546 48 1 0 -1.371464 7.427371 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246567 4.795764 0.000000 5 N 5.447007 3.884220 5.610088 2.852450 0.000000 6 N 5.938704 5.186189 6.195508 3.086656 1.350503 7 N 7.633017 5.326137 5.677850 4.515779 2.192192 8 N 2.556052 5.270885 7.406099 2.760511 4.384996 9 N 9.349223 12.699492 13.141444 9.011230 10.179127 10 C 7.218945 5.844666 6.183113 4.074176 2.083204 11 C 6.596109 4.018614 5.280945 3.827133 1.345686 12 C 4.088689 3.015391 5.833710 2.422628 1.446312 13 C 4.036800 2.886240 4.882668 1.404080 2.500612 14 C 2.848729 3.008587 5.879163 2.439833 3.848522 15 C 3.715545 3.808651 5.597495 2.963575 5.059292 16 C 1.737227 4.233802 7.162036 2.932682 4.268616 17 C 1.714637 6.346396 9.526117 4.977102 5.927553 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188862 11.582970 12.242066 7.976607 9.179405 20 C 3.982864 7.642704 9.471929 4.748865 6.060388 21 C 4.699271 8.734459 10.829018 6.071503 7.054114 22 C 6.073827 9.959775 11.624413 6.958440 7.964894 23 C 6.764674 10.225737 11.204119 6.763247 8.012196 24 C 6.297184 9.316373 9.898637 5.606814 7.152396 25 C 4.981851 7.997039 8.962271 4.468946 6.128837 26 C 5.267964 2.374883 3.627077 2.359819 3.018212 27 C 6.424967 3.624374 2.348508 2.650338 3.666038 28 C 7.595401 4.078187 1.344839 4.035986 4.683673 29 C 7.844066 3.617362 2.352956 4.949731 5.155921 30 C 6.931793 2.343703 3.610226 4.799941 4.715031 31 C 5.611421 1.354431 4.068847 3.688101 3.682622 32 H 8.006680 6.919641 6.823269 4.796612 3.125399 33 H 6.776992 3.412355 5.102638 4.320800 2.136033 34 H 4.099364 4.781272 5.739731 0.977974 3.249769 35 H 2.845819 2.292979 6.231553 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423458 8.746268 11.360532 6.574101 7.303887 38 H 6.770110 10.822113 12.673203 7.979465 8.812664 39 H 7.122447 9.755121 9.735514 5.795005 7.480537 40 H 4.926400 7.377041 7.952438 3.622014 5.632879 41 H 6.561007 4.513735 2.589559 2.251149 3.782911 42 H 8.877528 4.504718 2.597788 5.994118 6.125362 43 H 7.374185 2.555516 4.510069 5.769514 5.444159 44 H 4.150745 2.316432 6.159333 3.361936 2.072204 45 H 3.497291 3.846051 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471318 2.630699 5.189942 47 H 3.463544 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452548 6.445866 0.000000 9 N 9.194541 11.289973 7.632506 0.000000 10 C 1.321801 1.358184 5.749639 9.975852 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376463 10.049171 3.473873 13 C 3.297986 4.422659 2.970480 10.011693 4.295825 14 C 4.612094 5.903669 2.477581 10.051327 5.733611 15 C 5.743626 6.945687 3.172181 10.364932 6.792626 16 C 4.717835 6.437469 1.305063 8.894102 5.991330 17 C 6.038620 8.044446 2.306737 7.760530 7.354312 18 C 5.252838 7.378646 1.378670 6.862467 6.560380 19 C 8.261236 10.413706 6.486658 1.163213 9.127058 20 C 5.643492 7.883097 2.462904 5.393121 6.869696 21 C 6.555414 8.807128 3.732658 4.832392 7.736358 22 C 7.280689 9.532483 4.877856 3.510305 8.355119 23 C 7.207163 9.422984 5.089863 2.592214 8.191118 24 C 6.385528 8.562511 4.252123 3.510836 7.373249 25 C 5.552428 7.755036 2.871223 4.833495 6.672539 26 C 4.023510 4.382582 4.427012 11.345340 4.659426 27 C 4.397561 4.502678 5.181884 11.508994 4.787730 28 C 5.483255 5.080317 6.531368 12.821916 5.635104 29 C 6.175869 5.530405 7.208054 13.915189 6.306037 30 C 5.916239 5.428589 6.690524 13.790192 6.208599 31 C 4.909028 4.873720 5.365997 12.571949 5.434527 32 H 2.101061 2.151171 6.370672 9.683610 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262196 5.057400 1.907185 8.163214 4.410050 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908768 8.932591 3.350793 7.717423 8.207884 37 H 6.922174 9.124989 4.073549 5.635899 8.125570 38 H 8.110469 10.341290 5.835947 3.493214 9.152377 39 H 6.645965 8.713743 4.891964 3.494513 7.515605 40 H 5.142951 7.242566 2.525499 5.647372 6.241415 41 H 4.188996 4.576932 4.923687 10.699242 4.595894 42 H 7.123753 6.257270 8.281067 14.916153 7.131715 43 H 6.713175 6.094318 7.452678 14.704722 6.975814 44 H 3.262788 3.955132 4.085940 10.978859 4.118085 45 H 2.525238 4.187277 2.767061 9.223660 3.752611 46 H 5.647845 6.985387 2.990120 9.638210 6.683629 47 H 6.642789 7.932576 3.470414 10.546424 7.752844 48 H 6.086687 6.954841 4.179217 11.326920 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392955 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918874 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214539 4.789561 4.817712 3.915581 4.672536 18 C 6.681097 4.387797 4.270111 3.670762 4.346681 19 C 10.394389 8.972016 8.927987 8.919925 9.263362 20 C 7.400321 5.369016 5.282776 4.933532 5.478279 21 C 8.386907 6.411885 6.528303 6.146294 6.769054 22 C 9.269063 7.492000 7.594888 7.344592 7.885185 23 C 9.275493 7.683388 7.628971 7.543355 7.934259 24 C 8.393240 6.839695 6.597878 6.599032 6.872930 25 C 7.414742 5.641206 5.342670 5.237061 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997931 27 C 3.752310 3.588020 2.534615 3.622774 3.664306 28 C 4.416444 4.729811 3.809707 4.770107 4.655268 29 C 4.715298 5.090118 4.354551 5.125932 5.093408 30 C 4.372067 4.400201 3.851722 4.424444 4.634115 31 C 3.676119 3.114038 2.564715 3.127944 3.614916 32 H 3.132223 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414310 2.665913 1.923667 2.470372 3.065768 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131676 5.747477 5.877004 4.951738 5.671660 37 H 8.625735 6.564926 6.820658 6.312884 7.046771 38 H 10.104143 8.352750 8.556436 8.275301 8.863559 39 H 8.646157 7.296864 6.939011 7.074726 7.214808 40 H 6.869377 5.155174 4.627050 4.613648 4.791240 41 H 4.047392 3.828737 2.726233 3.862668 3.817598 42 H 5.547986 6.138420 5.438442 6.176502 6.056710 43 H 5.013384 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811250 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091408 4.227343 2.788597 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944581 3.764671 2.452416 2.425327 25 C 4.161937 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763000 27 C 4.872032 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534346 6.862827 6.616150 11.491683 7.770010 32 H 6.777560 7.956511 7.074046 8.928454 7.173716 33 H 5.731539 7.623333 7.225601 11.307137 8.092889 34 H 2.423351 4.173124 3.158014 7.099947 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729871 4.583051 2.163400 38 H 6.866405 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784489 4.035278 2.687839 4.592438 2.152616 41 H 4.888031 7.130782 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521825 8.787494 8.671943 13.627234 9.876278 44 H 3.379876 5.139676 5.008892 9.885331 6.130761 45 H 2.556637 3.927237 3.540242 8.132810 4.485809 46 H 2.766988 4.796142 4.187585 8.573776 5.083938 47 H 2.690422 4.482101 4.395360 9.435863 5.582051 48 H 3.436362 5.706851 5.403191 10.241510 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077335 9.031114 7.922403 6.712254 27 C 8.698109 9.605296 9.359046 8.136742 7.052746 28 C 10.081358 10.988515 10.717454 9.472964 8.413600 29 C 10.846727 11.853563 11.708560 10.518374 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131653 31 C 8.978968 10.109966 10.189791 9.146840 7.884968 32 H 7.949484 8.401461 8.133995 7.370549 6.859994 33 H 9.105762 10.072952 10.137840 9.239501 8.180902 34 H 5.103120 5.998755 5.846269 4.729831 3.535637 35 H 6.804418 8.074362 8.403189 7.546275 6.171289 36 H 2.932189 4.252798 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247572 9.040130 8.662784 7.388715 6.406045 42 H 11.923792 12.919523 12.745443 11.534549 10.415747 43 H 11.065128 12.224319 12.325075 11.274992 10.012240 44 H 7.095243 8.253980 8.567302 7.791124 6.554756 45 H 5.426148 6.526780 6.825707 6.107314 4.917484 46 H 6.440695 7.428285 7.307520 6.150608 4.920034 47 H 6.779502 7.936295 8.091807 7.127112 5.814753 48 H 7.831954 8.934990 8.935002 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627561 5.616159 6.435953 7.197622 7.207245 33 H 3.174617 3.708393 4.122276 4.110040 3.623813 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340700 9.143845 10.514470 11.166418 10.527516 38 H 10.055656 10.629285 12.014871 12.850655 12.390292 39 H 8.144553 8.173860 9.455361 10.592946 10.578263 40 H 5.893371 6.117205 7.455055 8.467709 8.313712 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745766 3.997081 4.937866 4.995769 4.060101 45 H 3.463044 4.490915 5.717377 6.142570 5.438085 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007322 4.726409 5.637010 5.956930 5.402375 48 H 2.666401 3.192204 3.926327 4.232115 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471493 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041103 4.991190 0.000000 35 H 2.835414 7.123698 4.775358 3.474570 0.000000 36 H 7.860994 8.761248 8.544435 5.215891 5.207856 37 H 9.150439 8.404840 9.278437 5.631463 6.818160 38 H 11.044712 9.156542 10.911007 7.022236 8.942657 39 H 9.441081 7.424501 9.518384 5.019112 8.084070 40 H 7.126768 6.495613 7.597896 2.752082 5.630502 41 H 3.369655 5.280510 4.270783 3.172616 4.523839 42 H 3.390749 7.978794 4.877120 6.933497 6.066688 43 H 2.136509 7.995330 4.120212 6.556890 4.579168 44 H 2.813197 5.156272 2.673723 3.644923 2.556435 45 H 4.109459 4.603102 3.785193 2.558544 3.022978 46 H 4.246883 7.426935 6.270696 2.645808 3.063032 47 H 4.426063 8.601743 6.839901 3.873999 2.512152 48 H 3.062205 7.887409 5.749567 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764175 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804025 10.085844 7.324227 5.425744 42 H 11.096140 12.249466 13.921998 11.567507 9.485536 43 H 9.734759 11.177373 13.144216 11.543576 9.235698 44 H 6.030572 7.107195 9.061253 8.306257 6.113488 45 H 4.832610 5.528741 7.345055 6.678529 4.606696 46 H 5.807061 6.876307 8.453202 6.377305 4.041495 47 H 5.372211 6.965023 8.865003 7.545786 5.158442 48 H 6.702998 8.111932 9.924024 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996191 4.538677 0.000000 45 H 4.566516 7.201936 6.089809 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896102 6.869962 5.981330 4.904936 4.824723 48 H 3.557343 5.128182 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658685763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000040 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2036 959. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000101 0.000000676 0.000000428 2 9 0.000000422 0.000001056 0.000000692 3 9 -0.000000408 0.000000314 -0.000000153 4 8 -0.000000079 -0.000000171 -0.000000055 5 7 0.000000558 -0.000000298 0.000000467 6 7 0.000000725 -0.000000512 0.000000156 7 7 0.000001304 -0.000000582 0.000000525 8 7 -0.000000111 -0.000000043 -0.000000236 9 7 -0.000000434 -0.000002064 -0.000001172 10 6 0.000000943 -0.000000652 0.000000091 11 6 0.000000884 -0.000000184 0.000000478 12 6 0.000000534 0.000000222 0.000000312 13 6 0.000000001 0.000000350 0.000000159 14 6 -0.000000182 0.000000536 0.000000155 15 6 -0.000000664 0.000000911 -0.000000010 16 6 -0.000000189 0.000000600 0.000000200 17 6 -0.000000144 0.000000289 0.000000072 18 6 -0.000000150 0.000000068 -0.000000000 19 6 -0.000000393 -0.000001661 -0.000001005 20 6 -0.000000174 -0.000000493 -0.000000395 21 6 -0.000000051 -0.000000634 -0.000000256 22 6 -0.000000092 -0.000001087 -0.000000529 23 6 -0.000000247 -0.000001350 -0.000000731 24 6 -0.000000437 -0.000001122 -0.000000699 25 6 -0.000000422 -0.000000712 -0.000000591 26 6 -0.000000087 0.000000565 0.000000159 27 6 -0.000000174 0.000000310 0.000000015 28 6 -0.000000332 0.000000566 0.000000074 29 6 -0.000000079 0.000000890 0.000000300 30 6 0.000000075 0.000001083 0.000000596 31 6 0.000000009 0.000000934 0.000000488 32 1 0.000000993 -0.000001155 0.000000092 33 1 0.000000883 0.000000242 0.000000566 34 1 -0.000000159 -0.000000152 -0.000000118 35 1 -0.000000031 0.000000974 0.000000372 36 1 -0.000000006 0.000000265 0.000000120 37 1 0.000000134 -0.000000487 -0.000000110 38 1 0.000000009 -0.000001180 -0.000000504 39 1 -0.000000616 -0.000001324 -0.000000968 40 1 -0.000000493 -0.000000600 -0.000000582 41 1 -0.000000370 0.000000058 -0.000000180 42 1 -0.000000162 0.000001043 0.000000356 43 1 0.000000194 0.000001394 0.000000724 44 1 0.000000639 0.000000496 0.000000598 45 1 0.000000530 0.000000041 0.000000325 46 1 -0.000000783 0.000000541 -0.000000225 47 1 -0.000000780 0.000001052 -0.000000011 48 1 -0.000000688 0.000000986 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000184 RMS 0.000000049 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= 2.73D-12 DEPred=-2.67D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00400 0.00516 Eigenvalues --- 0.00797 0.00940 0.01189 0.01401 0.01622 Eigenvalues --- 0.01796 0.01910 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02398 Eigenvalues --- 0.02484 0.02498 0.03095 0.04611 0.04626 Eigenvalues --- 0.04868 0.05085 0.05420 0.05538 0.05580 Eigenvalues --- 0.05741 0.05974 0.06539 0.06677 0.07060 Eigenvalues --- 0.07445 0.08524 0.08558 0.09795 0.12595 Eigenvalues --- 0.14910 0.15532 0.15798 0.15864 0.15953 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16013 Eigenvalues --- 0.16020 0.16086 0.16149 0.16877 0.18342 Eigenvalues --- 0.18835 0.19330 0.20601 0.22014 0.22084 Eigenvalues --- 0.22439 0.22913 0.23150 0.23361 0.23867 Eigenvalues --- 0.24105 0.24566 0.24728 0.24885 0.24966 Eigenvalues --- 0.25071 0.25159 0.25800 0.25986 0.26868 Eigenvalues --- 0.27476 0.29103 0.29400 0.29465 0.31024 Eigenvalues --- 0.32262 0.33494 0.34424 0.34489 0.34535 Eigenvalues --- 0.34612 0.34720 0.34812 0.35096 0.35328 Eigenvalues --- 0.35414 0.35462 0.35471 0.35492 0.35519 Eigenvalues --- 0.35682 0.35918 0.35967 0.36392 0.36734 Eigenvalues --- 0.39742 0.40166 0.40824 0.41720 0.42323 Eigenvalues --- 0.42864 0.44042 0.45367 0.45725 0.46586 Eigenvalues --- 0.46744 0.46812 0.47403 0.47539 0.47752 Eigenvalues --- 0.47988 0.48244 0.49170 0.51280 0.51916 Eigenvalues --- 0.52244 0.53643 0.54418 0.56102 0.59232 Eigenvalues --- 0.62861 0.67574 1.25813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.85839303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90267984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03877 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54389 -0.00000 0.00000 -0.00002 -0.00002 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.381387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979473 6.699243 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391329 9.345235 -0.041479 4 8 0 1.083781 8.428254 4.480560 5 7 0 1.110904 11.214544 5.090710 6 7 0 2.125524 10.941222 5.939062 7 7 0 2.681285 12.651149 4.565564 8 7 0 -0.489326 7.380106 6.492309 9 7 0 3.766282 4.199787 11.972320 10 6 0 3.039742 11.827501 5.584277 11 6 0 1.459772 12.231652 4.281602 12 6 0 -0.109699 10.439045 5.114161 13 6 0 -0.053194 9.196324 4.182570 14 6 0 -1.352527 8.344517 4.379679 15 6 0 -1.369744 7.119391 3.455925 16 6 0 -1.475307 7.895682 5.810245 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030405 7.772168 19 6 0 2.981165 4.681839 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110581 6.362883 10.063664 22 6 0 0.820025 5.787030 10.912854 23 6 0 2.016333 5.273697 10.389925 24 6 0 2.265924 5.345695 9.012287 25 6 0 1.325499 5.920954 8.171946 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974628 28 6 0 1.303021 9.709453 0.659609 29 6 0 0.339170 10.493150 0.044163 30 6 0 -0.779368 10.860555 0.785694 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997284 11.884486 6.084745 33 1 0 0.801808 12.632158 3.523079 34 1 0 0.898479 7.980580 5.330080 35 1 0 -2.210876 8.979444 4.143989 36 1 0 -2.733844 7.070018 8.960872 37 1 0 -1.020678 6.776261 10.485667 38 1 0 0.630837 5.739746 11.979821 39 1 0 3.190887 4.948686 8.607844 40 1 0 1.514006 5.969821 7.105387 41 1 0 1.960988 8.672032 2.421734 42 1 0 0.462290 10.806132 -0.986516 43 1 0 -1.565893 11.471803 0.357049 44 1 0 -0.941703 11.087872 4.836168 45 1 0 -0.251745 10.115184 6.146549 46 1 0 -0.490043 6.497026 3.635564 47 1 0 -2.265123 6.519466 3.637554 48 1 0 -1.371473 7.427377 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447015 3.884225 5.610095 2.852443 0.000000 6 N 5.938700 5.186195 6.195539 3.086660 1.350503 7 N 7.633027 5.326152 5.677850 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384990 9 N 9.349224 12.699490 13.141442 9.011227 10.179116 10 C 7.218945 5.844677 6.183140 4.074170 2.083204 11 C 6.596125 4.018627 5.280931 3.827113 1.345686 12 C 4.088700 3.015387 5.833712 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879161 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233801 7.162035 2.932682 4.268613 17 C 1.714637 6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358970 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242065 7.976605 9.179395 20 C 3.982864 7.642705 9.471930 4.748865 6.060386 21 C 4.699271 8.734473 10.829031 6.071516 7.054142 22 C 6.073827 9.959787 11.624424 6.958451 7.964916 23 C 6.764675 10.225737 11.204118 6.763245 8.012188 24 C 6.297186 9.316360 9.898623 5.606798 7.152358 25 C 4.981853 7.997025 8.962257 4.468927 6.128797 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650340 3.666044 28 C 7.595401 4.078187 1.344839 4.035988 4.683681 29 C 7.844067 3.617362 2.352956 4.949733 5.155930 30 C 6.931795 2.343703 3.610226 4.799942 4.715040 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919653 6.823307 4.796609 3.125399 33 H 6.777017 3.412370 5.102599 4.320775 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292978 6.231552 3.357358 4.114144 36 H 2.448617 7.257322 10.605958 6.040882 6.851083 37 H 4.423457 8.746296 11.360556 6.574126 7.303941 38 H 6.770109 10.822132 12.673221 7.979483 8.812702 39 H 7.122449 9.755099 9.735488 5.794977 7.480477 40 H 4.926403 7.377015 7.952410 3.621975 5.632809 41 H 6.561007 4.513734 2.589559 2.251151 3.782915 42 H 8.877528 4.504718 2.597788 5.994120 6.125372 43 H 7.374188 2.555517 4.510069 5.769515 5.444168 44 H 4.150767 2.316426 6.159328 3.361936 2.072205 45 H 3.497297 3.846042 6.772766 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189938 47 H 3.463533 4.388895 6.572884 3.945793 5.962631 48 H 4.611345 3.467519 4.882058 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194522 11.289941 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975819 0.000000 11 C 2.203544 1.322387 5.676593 11.356847 2.087248 12 C 2.434926 3.603325 3.376466 10.049174 3.473873 13 C 3.297991 4.422654 2.970481 10.011692 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172182 10.364933 6.792625 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760532 7.354308 18 C 5.252827 7.378639 1.378670 6.862467 6.560368 19 C 8.261217 10.413676 6.486658 1.163213 9.127028 20 C 5.643480 7.883084 2.462904 5.393121 6.869678 21 C 6.555433 8.807151 3.732662 4.832392 7.736375 22 C 7.280703 9.532497 4.877859 3.510305 8.355128 23 C 7.207146 9.422959 5.089863 2.592214 8.191091 24 C 6.385480 8.562449 4.252119 3.510836 7.373185 25 C 5.552378 7.754977 2.871218 4.833496 6.672477 26 C 4.023526 4.382585 4.427012 11.345339 4.659438 27 C 4.397586 4.502676 5.181883 11.508992 4.787748 28 C 5.483283 5.080322 6.531367 12.821914 5.635129 29 C 6.175894 5.530418 7.208054 13.915187 6.306064 30 C 5.916258 5.428606 6.690524 13.790191 6.208622 31 C 4.909042 4.873733 5.365996 12.571948 5.434544 32 H 2.101061 2.151171 6.370653 9.683568 1.081944 33 H 3.232408 2.149318 6.169879 12.299702 3.147119 34 H 3.262192 5.057380 1.907184 8.163212 4.410036 35 H 5.086770 6.131263 3.322082 10.947799 6.144497 36 H 6.908764 8.932602 3.350793 7.717427 8.207882 37 H 6.922218 9.125046 4.073557 5.635898 8.125618 38 H 8.110500 10.341326 5.835951 3.493214 9.152408 39 H 6.645892 8.713648 4.891958 3.494514 7.515510 40 H 5.142869 7.242471 2.525491 5.647371 6.241319 41 H 4.189021 4.576921 4.923687 10.699240 4.595908 42 H 7.123779 6.257285 8.281066 14.916152 7.131744 43 H 6.713192 6.094339 7.452677 14.704721 6.975837 44 H 3.262785 3.955136 4.085949 10.978866 4.118085 45 H 2.525233 4.187278 2.767064 9.223669 3.752608 46 H 5.647847 6.985374 2.990121 9.638211 6.683624 47 H 6.642789 7.932571 3.470415 10.546425 7.752841 48 H 6.086694 6.954837 4.179218 11.326921 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214553 4.789575 4.817716 3.915581 4.672530 18 C 6.681098 4.387806 4.270114 3.670762 4.346679 19 C 10.394371 8.972020 8.927987 8.919925 9.263362 20 C 7.400316 5.369024 5.282778 4.933532 5.478277 21 C 8.386936 6.411917 6.528319 6.146299 6.769048 22 C 9.269084 7.492027 7.594901 7.344596 7.885180 23 C 9.275479 7.683393 7.628972 7.543355 7.934260 24 C 8.393191 6.839677 6.597865 6.599028 6.872936 25 C 7.414695 5.641186 5.342655 5.237057 5.562503 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534616 3.622773 3.664301 28 C 4.416435 4.729812 3.809708 4.770106 4.655263 29 C 4.715297 5.090117 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424442 4.634111 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601515 4.874299 5.925432 34 H 4.414291 2.665913 1.923667 2.470372 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131694 5.747492 5.877009 4.951738 5.671653 37 H 8.625795 6.564979 6.820686 6.312894 7.046762 38 H 10.104184 8.352789 8.556457 8.275307 8.863552 39 H 8.646081 7.296830 6.938987 7.074719 7.214817 40 H 6.869296 5.155129 4.627018 4.613639 4.791252 41 H 4.047372 3.828739 2.726234 3.862667 3.817593 42 H 5.547986 6.138419 5.438442 6.176501 6.056706 43 H 5.013395 5.081064 4.701135 5.099706 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763002 27 C 4.872032 7.236118 6.550270 10.519518 7.365489 28 C 6.126820 8.529473 7.903284 11.853600 8.745243 29 C 6.579275 8.992567 8.553382 12.907193 9.546560 30 C 5.875450 8.224460 7.967938 12.730874 9.097430 31 C 4.534345 6.862831 6.616152 11.491682 7.770012 32 H 6.777548 7.956500 7.074028 8.928414 7.173692 33 H 5.731543 7.623355 7.225608 11.307124 8.092890 34 H 2.423350 4.173125 3.158015 7.099945 3.772027 35 H 2.119437 4.264661 4.333178 9.802832 5.702966 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784484 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897545 42 H 7.643360 10.059197 9.629630 13.924171 10.616586 43 H 6.521824 8.787497 8.671944 13.627233 9.876280 44 H 3.379887 5.139699 5.008909 9.885340 6.130775 45 H 2.556636 3.927250 3.540252 8.132819 4.485821 46 H 2.766988 4.796135 4.187583 8.573776 5.083937 47 H 2.690421 4.482091 4.395356 9.435863 5.582048 48 H 3.436362 5.706846 5.403190 10.241510 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790343 2.411561 1.386180 0.000000 26 C 8.036401 9.077347 9.031114 7.922390 6.712239 27 C 8.698123 9.605308 9.359045 8.136728 7.052731 28 C 10.081371 10.988527 10.717453 9.472951 8.413586 29 C 10.846741 11.853575 11.708560 10.518361 9.377562 30 C 10.332331 11.439322 11.457321 10.361675 9.131639 31 C 8.978983 10.109978 10.189791 9.146828 7.884954 32 H 7.949494 8.401463 8.133959 7.370475 6.859924 33 H 9.105796 10.072978 10.137831 9.239458 8.180860 34 H 5.103133 5.998765 5.846268 4.729817 3.535619 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247585 9.040141 8.662784 7.388700 6.406029 42 H 11.923805 12.919534 12.745443 11.534536 10.415734 43 H 11.065142 12.224331 12.325075 11.274980 10.012227 44 H 7.095281 8.254013 8.567312 7.791113 6.554743 45 H 5.426185 6.526811 6.825718 6.107302 4.917468 46 H 6.440688 7.428278 7.307520 6.150615 4.920042 47 H 6.779488 7.936283 8.091806 7.127123 5.814765 48 H 7.831950 8.934987 8.935002 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627578 5.616184 6.435987 7.197656 7.207273 33 H 3.174598 3.708359 4.122242 4.110017 3.623806 34 H 3.195849 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302183 8.312431 9.600722 10.033391 9.220720 37 H 8.340727 9.143871 10.514495 11.166443 10.527543 38 H 10.055676 10.629304 12.014890 12.850675 12.390312 39 H 8.144528 8.173834 9.455336 10.592922 10.578239 40 H 5.893341 6.117174 7.455026 8.467681 8.313685 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007319 4.726404 5.637005 5.956925 5.402372 48 H 2.666398 3.192200 3.926322 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471512 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041090 4.991170 0.000000 35 H 2.835413 7.123697 4.775366 3.474570 0.000000 36 H 7.860998 8.761238 8.544462 5.215893 5.207856 37 H 9.150466 8.404881 9.278503 5.631485 6.818172 38 H 11.044732 9.156567 10.911052 7.022252 8.942664 39 H 9.441058 7.424394 9.518313 5.019088 8.084062 40 H 7.126741 6.495510 7.597822 2.752043 5.630493 41 H 3.369655 5.280532 4.270745 3.172618 4.523838 42 H 3.390749 7.978833 4.877099 6.933498 6.066686 43 H 2.136509 7.995358 4.120215 6.556890 4.579167 44 H 2.813191 5.156272 2.673734 3.644926 2.556439 45 H 4.109454 4.603097 3.785199 2.558548 3.022970 46 H 4.246879 7.426933 6.270676 2.645811 3.063032 47 H 4.426060 8.601740 6.839895 3.874000 2.512152 48 H 3.062201 7.887415 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804050 10.085862 7.324200 5.425711 42 H 11.096141 12.249491 13.922017 11.567483 9.485510 43 H 9.734762 11.177400 13.144235 11.543553 9.235673 44 H 6.030597 7.107255 9.061298 8.306229 6.113453 45 H 4.832625 5.528798 7.345098 6.678501 4.606656 46 H 5.807053 6.876296 8.453192 6.377317 4.041513 47 H 5.372199 6.965001 8.864985 7.545805 5.158468 48 H 6.702991 8.111927 9.924019 8.087211 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996184 4.538669 0.000000 45 H 4.566522 7.201935 6.089804 1.771797 0.000000 46 H 3.494508 6.390537 6.054298 4.766688 4.410544 47 H 4.896097 6.869957 5.981327 4.904941 4.824720 48 H 3.557340 5.128177 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659992955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000028 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1398 613. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000091 0.000000752 0.000000303 2 9 0.000000255 0.000001131 0.000000632 3 9 -0.000000465 0.000000347 -0.000000126 4 8 -0.000000154 0.000000047 -0.000000323 5 7 0.000000869 0.000000017 0.000000251 6 7 0.000000784 -0.000000658 0.000000259 7 7 0.000000873 -0.000000449 0.000000186 8 7 -0.000000297 0.000000184 -0.000000016 9 7 -0.000000426 -0.000002052 -0.000001166 10 6 0.000000884 -0.000000971 0.000000331 11 6 0.000000846 -0.000000103 0.000000541 12 6 0.000000561 0.000000092 0.000000368 13 6 0.000000076 0.000000452 0.000000152 14 6 -0.000000208 0.000000623 0.000000200 15 6 -0.000000645 0.000000778 -0.000000002 16 6 -0.000000073 0.000000321 0.000000075 17 6 0.000000058 0.000000353 0.000000048 18 6 -0.000000109 -0.000000205 -0.000000076 19 6 -0.000000287 -0.000001777 -0.000000905 20 6 -0.000000199 -0.000000442 -0.000000311 21 6 -0.000000026 -0.000000646 -0.000000382 22 6 -0.000000053 -0.000001028 -0.000000534 23 6 -0.000000399 -0.000001250 -0.000000762 24 6 -0.000000513 -0.000001138 -0.000000849 25 6 -0.000000368 -0.000000752 -0.000000510 26 6 0.000000072 0.000000477 0.000000280 27 6 -0.000000240 0.000000348 0.000000032 28 6 -0.000000282 0.000000510 0.000000120 29 6 -0.000000110 0.000000911 0.000000324 30 6 0.000000077 0.000001100 0.000000508 31 6 0.000000145 0.000000932 0.000000454 32 1 0.000001089 -0.000001127 0.000000118 33 1 0.000000970 0.000000172 0.000000689 34 1 -0.000000217 -0.000000176 -0.000000043 35 1 -0.000000036 0.000000946 0.000000416 36 1 0.000000049 0.000000290 0.000000173 37 1 0.000000130 -0.000000430 -0.000000118 38 1 0.000000041 -0.000001167 -0.000000500 39 1 -0.000000625 -0.000001353 -0.000000940 40 1 -0.000000536 -0.000000632 -0.000000567 41 1 -0.000000329 0.000000041 -0.000000171 42 1 -0.000000159 0.000001035 0.000000375 43 1 0.000000193 0.000001392 0.000000731 44 1 0.000000665 0.000000445 0.000000582 45 1 0.000000537 0.000000089 0.000000363 46 1 -0.000000817 0.000000549 -0.000000243 47 1 -0.000000813 0.000001023 -0.000000017 48 1 -0.000000699 0.000001002 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000048 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 1.00D-11 DEPred=-1.38D-11 R=-7.24D-01 Trust test=-7.24D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00266 0.00304 0.00399 0.00491 Eigenvalues --- 0.00801 0.00945 0.01213 0.01388 0.01623 Eigenvalues --- 0.01796 0.01913 0.02043 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02398 Eigenvalues --- 0.02484 0.02498 0.03106 0.04615 0.04625 Eigenvalues --- 0.04904 0.05093 0.05413 0.05539 0.05582 Eigenvalues --- 0.05733 0.05988 0.06530 0.06682 0.07055 Eigenvalues --- 0.07441 0.08513 0.08558 0.09808 0.12591 Eigenvalues --- 0.14897 0.15534 0.15808 0.15879 0.15954 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.16021 0.16089 0.16147 0.16861 0.18420 Eigenvalues --- 0.18843 0.19317 0.20663 0.22022 0.22114 Eigenvalues --- 0.22477 0.22915 0.23140 0.23351 0.23857 Eigenvalues --- 0.24086 0.24608 0.24731 0.24881 0.24964 Eigenvalues --- 0.25072 0.25147 0.25797 0.25983 0.26917 Eigenvalues --- 0.27469 0.29064 0.29411 0.29488 0.31017 Eigenvalues --- 0.32261 0.33486 0.34438 0.34492 0.34535 Eigenvalues --- 0.34624 0.34718 0.34814 0.35104 0.35328 Eigenvalues --- 0.35414 0.35463 0.35470 0.35492 0.35518 Eigenvalues --- 0.35685 0.35906 0.35966 0.36388 0.36740 Eigenvalues --- 0.39743 0.40192 0.40864 0.41722 0.42327 Eigenvalues --- 0.42882 0.44085 0.45367 0.45715 0.46576 Eigenvalues --- 0.46789 0.46812 0.47440 0.47535 0.47769 Eigenvalues --- 0.47992 0.48246 0.49181 0.51305 0.51843 Eigenvalues --- 0.52258 0.53638 0.54400 0.56077 0.59253 Eigenvalues --- 0.62851 0.67595 1.25836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.46043498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88736966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 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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 0.000025 0.000004 NO Predicted change in Energy=-1.166960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391342 9.345250 -0.041471 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110896 11.214546 5.090710 6 7 0 2.125529 10.941221 5.939045 7 7 0 2.681256 12.651175 4.565566 8 7 0 -0.489326 7.380097 6.492305 9 7 0 3.766275 4.199777 11.972321 10 6 0 3.039734 11.827514 5.584262 11 6 0 1.459743 12.231670 4.281614 12 6 0 -0.109700 10.439038 5.114166 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369737 7.119384 3.455920 16 6 0 -1.475306 7.895674 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030402 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110563 6.362920 10.063668 22 6 0 0.820041 5.787066 10.912859 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265903 5.345650 9.012282 25 6 0 1.325481 5.920912 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974633 28 6 0 1.303032 9.709462 0.659615 29 6 0 0.339180 10.493158 0.044168 30 6 0 -0.779362 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084718 33 1 0 0.801765 12.632182 3.523105 34 1 0 0.898481 7.980574 5.330078 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020644 6.776331 10.485672 38 1 0 0.630868 5.739812 11.979829 39 1 0 3.190851 4.948609 8.607836 40 1 0 1.513973 5.969749 7.105377 41 1 0 1.960996 8.672038 2.421739 42 1 0 0.462302 10.806142 -0.986510 43 1 0 -1.565887 11.471804 0.357051 44 1 0 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6.346396 9.526117 4.977102 5.927553 18 C 2.543225 6.358969 8.775470 4.072176 5.347671 19 C 8.188862 11.582970 12.242065 7.976606 9.179404 20 C 3.982864 7.642704 9.471929 4.748865 6.060387 21 C 4.699271 8.734460 10.829019 6.071503 7.054116 22 C 6.073827 9.959776 11.624414 6.958441 7.964895 23 C 6.764674 10.225737 11.204118 6.763246 8.012195 24 C 6.297184 9.316372 9.898635 5.606812 7.152392 25 C 4.981851 7.997037 8.962269 4.468944 6.128833 26 C 5.267965 2.374883 3.627077 2.359819 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035986 4.683673 29 C 7.844066 3.617362 2.352956 4.949732 5.155922 30 C 6.931793 2.343703 3.610226 4.799941 4.715032 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823272 4.796612 3.125399 33 H 6.776994 3.412357 5.102635 4.320798 2.136033 34 H 4.099364 4.781272 5.739731 0.977974 3.249768 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605957 6.040880 6.851073 37 H 4.423458 8.746271 11.360534 6.574103 7.303892 38 H 6.770110 10.822115 12.673204 7.979466 8.812667 39 H 7.122447 9.755119 9.735511 5.795002 7.480532 40 H 4.926400 7.377038 7.952435 3.622011 5.632873 41 H 6.561007 4.513734 2.589559 2.251149 3.782912 42 H 8.877528 4.504718 2.597788 5.994118 6.125363 43 H 7.374185 2.555516 4.510069 5.769514 5.444160 44 H 4.150747 2.316431 6.159333 3.361936 2.072204 45 H 3.497291 3.846050 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189942 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882063 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194538 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376463 10.049172 3.473873 13 C 3.297986 4.422659 2.970481 10.011692 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172181 10.364932 6.792626 16 C 4.717834 6.437469 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261233 10.413702 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869694 21 C 6.555415 8.807129 3.732659 4.832392 7.736359 22 C 7.280690 9.532483 4.877856 3.510305 8.355118 23 C 7.207161 9.422981 5.089862 2.592214 8.191115 24 C 6.385524 8.562505 4.252122 3.510836 7.373243 25 C 5.552424 7.755031 2.871222 4.833495 6.672533 26 C 4.023511 4.382583 4.427012 11.345340 4.659427 27 C 4.397563 4.502678 5.181883 11.508993 4.787731 28 C 5.483258 5.080318 6.531367 12.821915 5.635107 29 C 6.175871 5.530406 7.208054 13.915188 6.306040 30 C 5.916240 5.428590 6.690524 13.790191 6.208601 31 C 4.909029 4.873722 5.365997 12.571949 5.434529 32 H 2.101061 2.151172 6.370670 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262196 5.057398 1.907185 8.163213 4.410048 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922177 9.124994 4.073550 5.635899 8.125574 38 H 8.110471 10.341292 5.835948 3.493214 9.152379 39 H 6.645958 8.713734 4.891963 3.494513 7.515596 40 H 5.142944 7.242558 2.525499 5.647372 6.241407 41 H 4.188998 4.576930 4.923687 10.699241 4.595895 42 H 7.123755 6.257271 8.281066 14.916152 7.131718 43 H 6.713176 6.094320 7.452678 14.704722 6.975816 44 H 3.262787 3.955132 4.085941 10.978859 4.118085 45 H 2.525238 4.187277 2.767061 9.223661 3.752611 46 H 5.647844 6.985386 2.990119 9.638209 6.683628 47 H 6.642789 7.932575 3.470414 10.546424 7.752844 48 H 6.086687 6.954841 4.179217 11.326920 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681096 4.387798 4.270111 3.670762 4.346681 19 C 10.394386 8.972017 8.927987 8.919925 9.263361 20 C 7.400320 5.369017 5.282776 4.933532 5.478278 21 C 8.386909 6.411888 6.528304 6.146294 6.769054 22 C 9.269064 7.492003 7.594889 7.344592 7.885184 23 C 9.275492 7.683388 7.628971 7.543355 7.934259 24 C 8.393235 6.839693 6.597877 6.599031 6.872930 25 C 7.414738 5.641205 5.342668 5.237060 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664305 28 C 4.416443 4.729811 3.809707 4.770107 4.655267 29 C 4.715298 5.090118 4.354551 5.125932 5.093407 30 C 4.372068 4.400201 3.851722 4.424444 4.634114 31 C 3.676120 3.114038 2.564714 3.127944 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414308 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625740 6.564931 6.820660 6.312885 7.046770 38 H 10.104146 8.352754 8.556438 8.275302 8.863558 39 H 8.646150 7.296861 6.939008 7.074725 7.214809 40 H 6.869370 5.155170 4.627047 4.613647 4.791240 41 H 4.047390 3.828737 2.726233 3.862668 3.817597 42 H 5.547986 6.138420 5.438442 6.176502 6.056710 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763000 27 C 4.872032 7.236117 6.550269 10.519518 7.365487 28 C 6.126820 8.529472 7.903283 11.853600 8.745242 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534346 6.862828 6.616150 11.491682 7.770010 32 H 6.777559 7.956509 7.074043 8.928450 7.173713 33 H 5.731540 7.623335 7.225601 11.307136 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888031 7.130782 6.269193 9.752748 6.897544 42 H 7.643361 10.059196 9.629629 13.924171 10.616585 43 H 6.521824 8.787495 8.671943 13.627234 9.876278 44 H 3.379877 5.139678 5.008894 9.885332 6.130762 45 H 2.556636 3.927237 3.540243 8.132811 4.485810 46 H 2.766988 4.796141 4.187585 8.573775 5.083938 47 H 2.690422 4.482100 4.395360 9.435862 5.582051 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031113 7.922401 6.712252 27 C 8.698109 9.605297 9.359045 8.136741 7.052744 28 C 10.081359 10.988515 10.717453 9.472962 8.413598 29 C 10.846728 11.853563 11.708560 10.518373 9.377574 30 C 10.332318 11.439310 11.457320 10.361687 9.131651 31 C 8.978969 10.109967 10.189790 9.146839 7.884966 32 H 7.949484 8.401460 8.133991 7.370542 6.859987 33 H 9.105765 10.072954 10.137839 9.239497 8.180898 34 H 5.103121 5.998755 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247572 9.040130 8.662784 7.388713 6.406043 42 H 11.923792 12.919523 12.745443 11.534548 10.415746 43 H 11.065129 12.224320 12.325075 11.274991 10.012238 44 H 7.095246 8.253983 8.567303 7.791124 6.554755 45 H 5.426151 6.526783 6.825708 6.107313 4.917483 46 H 6.440694 7.428284 7.307520 6.150608 4.920034 47 H 6.779501 7.936293 8.091806 7.127113 5.814754 48 H 7.831953 8.934990 8.935001 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616161 6.435956 7.197625 7.207248 33 H 3.174616 3.708390 4.122274 4.110038 3.623813 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220718 37 H 8.340702 9.143847 10.514472 11.166420 10.527519 38 H 10.055657 10.629286 12.014873 12.850657 12.390294 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937866 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142569 5.438085 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192204 3.926327 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835414 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761246 8.544437 5.215891 5.207856 37 H 9.150441 8.404843 9.278443 5.631464 6.818161 38 H 11.044714 9.156543 10.911010 7.022237 8.942657 39 H 9.441079 7.424491 9.518378 5.019110 8.084069 40 H 7.126766 6.495604 7.597890 2.752078 5.630501 41 H 3.369655 5.280511 4.270780 3.172616 4.523839 42 H 3.390749 7.978798 4.877119 6.933497 6.066688 43 H 2.136509 7.995333 4.120213 6.556890 4.579168 44 H 2.813196 5.156272 2.673724 3.644923 2.556435 45 H 4.109458 4.603101 3.785193 2.558545 3.022977 46 H 4.246882 7.426934 6.270694 2.645808 3.063032 47 H 4.426063 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804027 10.085845 7.324224 5.425741 42 H 11.096140 12.249468 13.921999 11.567504 9.485534 43 H 9.734759 11.177376 13.144217 11.543574 9.235695 44 H 6.030575 7.107201 9.061257 8.306255 6.113485 45 H 4.832611 5.528746 7.345058 6.678527 4.606693 46 H 5.807060 6.876306 8.453201 6.377305 4.041496 47 H 5.372210 6.965021 8.865001 7.545787 5.158443 48 H 6.702998 8.111932 9.924024 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538676 0.000000 45 H 4.566516 7.201936 6.089809 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904937 4.824723 48 H 3.557343 5.128181 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659194487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000026 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000074 0.000000691 0.000000392 2 9 0.000000402 0.000001069 0.000000686 3 9 -0.000000416 0.000000318 -0.000000147 4 8 -0.000000105 -0.000000148 -0.000000036 5 7 0.000000597 -0.000000301 0.000000477 6 7 0.000000699 -0.000000491 0.000000101 7 7 0.000001306 -0.000000531 0.000000506 8 7 -0.000000154 -0.000000020 -0.000000196 9 7 -0.000000432 -0.000002061 -0.000001170 10 6 0.000000956 -0.000000700 0.000000142 11 6 0.000000864 -0.000000215 0.000000492 12 6 0.000000535 0.000000226 0.000000338 13 6 0.000000010 0.000000336 0.000000158 14 6 -0.000000188 0.000000585 0.000000163 15 6 -0.000000658 0.000000884 -0.000000017 16 6 -0.000000149 0.000000572 0.000000171 17 6 -0.000000119 0.000000274 0.000000103 18 6 -0.000000136 0.000000049 -0.000000038 19 6 -0.000000370 -0.000001687 -0.000000984 20 6 -0.000000178 -0.000000495 -0.000000360 21 6 -0.000000057 -0.000000632 -0.000000280 22 6 -0.000000104 -0.000001072 -0.000000516 23 6 -0.000000252 -0.000001343 -0.000000728 24 6 -0.000000434 -0.000001131 -0.000000729 25 6 -0.000000432 -0.000000708 -0.000000592 26 6 -0.000000076 0.000000556 0.000000159 27 6 -0.000000193 0.000000321 0.000000014 28 6 -0.000000316 0.000000553 0.000000081 29 6 -0.000000093 0.000000895 0.000000304 30 6 0.000000072 0.000001087 0.000000580 31 6 0.000000037 0.000000924 0.000000493 32 1 0.000000989 -0.000001148 0.000000080 33 1 0.000000890 0.000000237 0.000000569 34 1 -0.000000158 -0.000000138 -0.000000151 35 1 -0.000000029 0.000000965 0.000000377 36 1 0.000000006 0.000000272 0.000000121 37 1 0.000000137 -0.000000479 -0.000000117 38 1 0.000000014 -0.000001180 -0.000000499 39 1 -0.000000612 -0.000001327 -0.000000965 40 1 -0.000000501 -0.000000600 -0.000000578 41 1 -0.000000359 0.000000056 -0.000000183 42 1 -0.000000161 0.000001043 0.000000358 43 1 0.000000197 0.000001394 0.000000725 44 1 0.000000639 0.000000486 0.000000594 45 1 0.000000528 0.000000041 0.000000326 46 1 -0.000000790 0.000000539 -0.000000228 47 1 -0.000000786 0.000001049 -0.000000010 48 1 -0.000000691 0.000000986 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000040 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= -9.09D-13 DEPred=-1.17D-11 R= 7.79D-02 Trust test= 7.79D-02 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00306 0.00400 0.00510 Eigenvalues --- 0.00798 0.00941 0.01193 0.01402 0.01622 Eigenvalues --- 0.01796 0.01912 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02397 Eigenvalues --- 0.02484 0.02498 0.03098 0.04612 0.04626 Eigenvalues --- 0.04873 0.05088 0.05419 0.05538 0.05580 Eigenvalues --- 0.05744 0.05977 0.06540 0.06685 0.07058 Eigenvalues --- 0.07440 0.08528 0.08560 0.09800 0.12594 Eigenvalues --- 0.14914 0.15533 0.15800 0.15868 0.15953 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16013 Eigenvalues --- 0.16021 0.16089 0.16151 0.16871 0.18358 Eigenvalues --- 0.18837 0.19319 0.20608 0.22015 0.22089 Eigenvalues --- 0.22434 0.22913 0.23132 0.23361 0.23867 Eigenvalues --- 0.24091 0.24581 0.24731 0.24878 0.24965 Eigenvalues --- 0.25072 0.25152 0.25800 0.25990 0.26851 Eigenvalues --- 0.27465 0.29115 0.29406 0.29469 0.31039 Eigenvalues --- 0.32273 0.33492 0.34424 0.34489 0.34533 Eigenvalues --- 0.34604 0.34716 0.34812 0.35126 0.35328 Eigenvalues --- 0.35414 0.35463 0.35468 0.35492 0.35524 Eigenvalues --- 0.35684 0.35926 0.35967 0.36384 0.36735 Eigenvalues --- 0.39741 0.40188 0.40842 0.41723 0.42324 Eigenvalues --- 0.42869 0.44047 0.45368 0.45718 0.46578 Eigenvalues --- 0.46746 0.46812 0.47426 0.47540 0.47760 Eigenvalues --- 0.47988 0.48275 0.49173 0.51242 0.51825 Eigenvalues --- 0.52220 0.53630 0.54368 0.56082 0.59232 Eigenvalues --- 0.62900 0.67549 1.25827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.51299321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90405553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.049914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979472 6.699243 2 9 0 -1.993319 10.817167 2.790036 3 9 0 2.391330 9.345238 -0.041479 4 8 0 1.083781 8.428253 4.480559 5 7 0 1.110903 11.214543 5.090711 6 7 0 2.125524 10.941221 5.939061 7 7 0 2.681283 12.651150 4.565566 8 7 0 -0.489326 7.380105 6.492308 9 7 0 3.766282 4.199789 11.972320 10 6 0 3.039741 11.827500 5.584277 11 6 0 1.459769 12.231653 4.281605 12 6 0 -0.109699 10.439044 5.114162 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352527 8.344516 4.379679 15 6 0 -1.369744 7.119390 3.455924 16 6 0 -1.475307 7.895681 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981165 4.681840 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110578 6.362888 10.063664 22 6 0 0.820027 5.787036 10.912854 23 6 0 2.016333 5.273697 10.389925 24 6 0 2.265922 5.345691 9.012286 25 6 0 1.325497 5.920950 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284801 1.974628 28 6 0 1.303022 9.709454 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779368 10.860556 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997284 11.884485 6.084745 33 1 0 0.801805 12.632160 3.523083 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210876 8.979443 4.143988 36 1 0 -2.733843 7.070018 8.960871 37 1 0 -1.020674 6.776270 10.485667 38 1 0 0.630841 5.739756 11.979822 39 1 0 3.190883 4.948678 8.607843 40 1 0 1.514002 5.969813 7.105386 41 1 0 1.960989 8.672033 2.421734 42 1 0 0.462291 10.806134 -0.986515 43 1 0 -1.565893 11.471804 0.357050 44 1 0 -0.941704 11.087871 4.836168 45 1 0 -0.251746 10.115182 6.146549 46 1 0 -0.490043 6.497025 3.635563 47 1 0 -2.265122 6.519465 3.637552 48 1 0 -1.371473 7.427377 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927424 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447014 3.884225 5.610095 2.852444 0.000000 6 N 5.938700 5.186195 6.195537 3.086659 1.350503 7 N 7.633026 5.326152 5.677850 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699490 13.141442 9.011227 10.179114 10 C 7.218944 5.844677 6.183138 4.074170 2.083204 11 C 6.596124 4.018627 5.280932 3.827114 1.345686 12 C 4.088699 3.015387 5.833711 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233801 7.162036 2.932682 4.268613 17 C 1.714637 6.346400 9.526117 4.977104 5.927560 18 C 2.543225 6.358970 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242065 7.976604 9.179394 20 C 3.982864 7.642705 9.471930 4.748865 6.060384 21 C 4.699271 8.734471 10.829029 6.071514 7.054137 22 C 6.073827 9.959785 11.624423 6.958449 7.964911 23 C 6.764675 10.225737 11.204118 6.763245 8.012186 24 C 6.297186 9.316361 9.898624 5.606799 7.152360 25 C 4.981853 7.997026 8.962258 4.468929 6.128800 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595401 4.078187 1.344839 4.035988 4.683680 29 C 7.844067 3.617362 2.352956 4.949733 5.155930 30 C 6.931795 2.343703 3.610226 4.799942 4.715039 31 C 5.611424 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919653 6.823304 4.796609 3.125399 33 H 6.777016 3.412370 5.102602 4.320777 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292978 6.231552 3.357358 4.114144 36 H 2.448618 7.257322 10.605958 6.040882 6.851081 37 H 4.423458 8.746292 11.360553 6.574123 7.303934 38 H 6.770109 10.822129 12.673219 7.979480 8.812696 39 H 7.122449 9.755101 9.735491 5.794980 7.480481 40 H 4.926403 7.377018 7.952413 3.621979 5.632815 41 H 6.561007 4.513734 2.589559 2.251151 3.782914 42 H 8.877528 4.504718 2.597788 5.994120 6.125371 43 H 7.374188 2.555517 4.510069 5.769515 5.444168 44 H 4.150766 2.316426 6.159328 3.361936 2.072205 45 H 3.497297 3.846042 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630699 5.189939 47 H 3.463534 4.388895 6.572884 3.945793 5.962632 48 H 4.611345 3.467519 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445853 0.000000 9 N 9.194520 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356846 2.087248 12 C 2.434925 3.603325 3.376465 10.049173 3.473873 13 C 3.297990 4.422655 2.970481 10.011692 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172182 10.364934 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038614 8.044451 2.306737 7.760532 7.354307 18 C 5.252827 7.378639 1.378670 6.862467 6.560367 19 C 8.261216 10.413675 6.486658 1.163213 9.127026 20 C 5.643478 7.883083 2.462904 5.393121 6.869677 21 C 6.555428 8.807146 3.732662 4.832392 7.736369 22 C 7.280698 9.532492 4.877858 3.510305 8.355123 23 C 7.207145 9.422958 5.089863 2.592214 8.191090 24 C 6.385482 8.562452 4.252120 3.510836 7.373188 25 C 5.552381 7.754980 2.871219 4.833496 6.672481 26 C 4.023525 4.382585 4.427012 11.345339 4.659438 27 C 4.397584 4.502676 5.181883 11.508992 4.787746 28 C 5.483281 5.080322 6.531367 12.821914 5.635127 29 C 6.175892 5.530418 7.208054 13.915187 6.306062 30 C 5.916257 5.428605 6.690524 13.790190 6.208620 31 C 4.909041 4.873733 5.365996 12.571948 5.434543 32 H 2.101061 2.151171 6.370653 9.683567 1.081944 33 H 3.232408 2.149318 6.169879 12.299701 3.147119 34 H 3.262191 5.057381 1.907184 8.163212 4.410036 35 H 5.086770 6.131263 3.322082 10.947799 6.144497 36 H 6.908763 8.932600 3.350793 7.717427 8.207881 37 H 6.922211 9.125037 4.073556 5.635898 8.125609 38 H 8.110493 10.341319 5.835951 3.493214 9.152400 39 H 6.645897 8.713654 4.891959 3.494514 7.515517 40 H 5.142876 7.242479 2.525492 5.647371 6.241327 41 H 4.189018 4.576921 4.923687 10.699240 4.595907 42 H 7.123777 6.257285 8.281066 14.916151 7.131742 43 H 6.713191 6.094339 7.452677 14.704721 6.975836 44 H 3.262785 3.955136 4.085948 10.978865 4.118085 45 H 2.525233 4.187278 2.767064 9.223667 3.752608 46 H 5.647846 6.985375 2.990121 9.638211 6.683624 47 H 6.642788 7.932571 3.470415 10.546426 7.752841 48 H 6.086693 6.954838 4.179219 11.326922 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681096 4.387805 4.270113 3.670762 4.346680 19 C 10.394369 8.972018 8.927987 8.919925 9.263363 20 C 7.400315 5.369023 5.282777 4.933532 5.478278 21 C 8.386931 6.411913 6.528317 6.146298 6.769049 22 C 9.269079 7.492023 7.594899 7.344595 7.885181 23 C 9.275478 7.683391 7.628971 7.543355 7.934260 24 C 8.393194 6.839678 6.597866 6.599029 6.872936 25 C 7.414698 5.641188 5.342656 5.237057 5.562503 26 C 3.319248 2.518466 1.525002 2.538022 2.997928 27 C 3.752298 3.588021 2.534616 3.622773 3.664302 28 C 4.416436 4.729812 3.809708 4.770106 4.655264 29 C 4.715298 5.090117 4.354551 5.125931 5.093404 30 C 4.372074 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131691 5.747490 5.877008 4.951738 5.671654 37 H 8.625787 6.564972 6.820683 6.312893 7.046763 38 H 10.104177 8.352784 8.556454 8.275307 8.863553 39 H 8.646087 7.296833 6.938989 7.074720 7.214817 40 H 6.869303 5.155134 4.627021 4.613641 4.791252 41 H 4.047374 3.828739 2.726234 3.862667 3.817594 42 H 5.547987 6.138419 5.438442 6.176501 6.056706 43 H 5.013396 5.081064 4.701135 5.099706 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882956 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764120 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763001 27 C 4.872032 7.236118 6.550270 10.519518 7.365488 28 C 6.126820 8.529473 7.903284 11.853599 8.745243 29 C 6.579275 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224460 7.967937 12.730873 9.097429 31 C 4.534345 6.862831 6.616152 11.491682 7.770011 32 H 6.777548 7.956500 7.074027 8.928413 7.173691 33 H 5.731543 7.623353 7.225607 11.307122 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883549 4.634032 2.675958 3.408617 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897545 42 H 7.643360 10.059197 9.629630 13.924171 10.616586 43 H 6.521824 8.787497 8.671944 13.627233 9.876279 44 H 3.379886 5.139697 5.008907 9.885338 6.130774 45 H 2.556636 3.927248 3.540251 8.132817 4.485819 46 H 2.766988 4.796136 4.187583 8.573777 5.083938 47 H 2.690421 4.482092 4.395356 9.435864 5.582049 48 H 3.436362 5.706846 5.403190 10.241511 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031113 7.922391 6.712240 27 C 8.698121 9.605306 9.359045 8.136730 7.052732 28 C 10.081370 10.988525 10.717453 9.472952 8.413587 29 C 10.846739 11.853573 11.708559 10.518363 9.377564 30 C 10.332329 11.439320 11.457320 10.361677 9.131641 31 C 8.978981 10.109976 10.189790 9.146829 7.884955 32 H 7.949489 8.401458 8.133957 7.370478 6.859928 33 H 9.105791 10.072973 10.137830 9.239461 8.180863 34 H 5.103131 5.998763 5.846268 4.729819 3.535621 35 H 6.804424 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662783 7.388702 6.406031 42 H 11.923803 12.919533 12.745443 11.534538 10.415735 43 H 11.065140 12.224329 12.325075 11.274981 10.012228 44 H 7.095276 8.254009 8.567311 7.791114 6.554745 45 H 5.426180 6.526807 6.825716 6.107303 4.917469 46 H 6.440689 7.428280 7.307521 6.150615 4.920042 47 H 6.779490 7.936285 8.091807 7.127122 5.814764 48 H 7.831951 8.934988 8.935003 7.822207 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616182 6.435984 7.197654 7.207272 33 H 3.174600 3.708362 4.122246 4.110020 3.623808 34 H 3.195849 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340724 9.143868 10.514492 11.166440 10.527539 38 H 10.055673 10.629302 12.014888 12.850672 12.390309 39 H 8.144531 8.173837 9.455338 10.592925 10.578242 40 H 5.893344 6.117178 7.455029 8.467685 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324183 3.653411 4.731921 5.436430 5.219757 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041090 4.991171 0.000000 35 H 2.835413 7.123697 4.775366 3.474570 0.000000 36 H 7.860998 8.761237 8.544459 5.215893 5.207856 37 H 9.150462 8.404873 9.278495 5.631482 6.818170 38 H 11.044729 9.156559 10.911045 7.022249 8.942663 39 H 9.441060 7.424401 9.518318 5.019091 8.084063 40 H 7.126744 6.495518 7.597828 2.752047 5.630494 41 H 3.369655 5.280530 4.270748 3.172618 4.523839 42 H 3.390749 7.978830 4.877101 6.933498 6.066687 43 H 2.136509 7.995357 4.120216 6.556890 4.579167 44 H 2.813191 5.156272 2.673733 3.644925 2.556439 45 H 4.109454 4.603098 3.785198 2.558548 3.022970 46 H 4.246879 7.426932 6.270678 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874000 2.512152 48 H 3.062202 7.887414 5.749554 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804047 10.085860 7.324203 5.425715 42 H 11.096141 12.249488 13.922015 11.567485 9.485513 43 H 9.734762 11.177397 13.144233 11.543556 9.235675 44 H 6.030595 7.107248 9.061292 8.306232 6.113457 45 H 4.832623 5.528791 7.345092 6.678504 4.606660 46 H 5.807054 6.876298 8.453194 6.377316 4.041512 47 H 5.372200 6.965003 8.864988 7.545804 5.158465 48 H 6.702992 8.111928 9.924020 8.087211 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996184 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869957 5.981328 4.904941 4.824720 48 H 3.557340 5.128177 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660388841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000066 0.000000746 0.000000304 2 9 0.000000253 0.000001131 0.000000650 3 9 -0.000000475 0.000000347 -0.000000115 4 8 -0.000000151 0.000000031 -0.000000284 5 7 0.000000812 -0.000000003 0.000000232 6 7 0.000000828 -0.000000677 0.000000307 7 7 0.000000844 -0.000000515 0.000000248 8 7 -0.000000256 0.000000154 -0.000000028 9 7 -0.000000419 -0.000002055 -0.000001160 10 6 0.000000909 -0.000000897 0.000000272 11 6 0.000000924 -0.000000036 0.000000497 12 6 0.000000513 0.000000092 0.000000370 13 6 0.000000068 0.000000403 0.000000162 14 6 -0.000000202 0.000000637 0.000000199 15 6 -0.000000643 0.000000784 -0.000000006 16 6 -0.000000103 0.000000361 0.000000071 17 6 0.000000040 0.000000339 0.000000061 18 6 -0.000000130 -0.000000173 -0.000000068 19 6 -0.000000311 -0.000001765 -0.000000925 20 6 -0.000000196 -0.000000452 -0.000000308 21 6 -0.000000024 -0.000000647 -0.000000361 22 6 -0.000000061 -0.000001034 -0.000000535 23 6 -0.000000383 -0.000001257 -0.000000765 24 6 -0.000000499 -0.000001139 -0.000000827 25 6 -0.000000369 -0.000000753 -0.000000517 26 6 0.000000048 0.000000490 0.000000283 27 6 -0.000000225 0.000000344 0.000000017 28 6 -0.000000273 0.000000517 0.000000098 29 6 -0.000000116 0.000000906 0.000000337 30 6 0.000000089 0.000001098 0.000000498 31 6 0.000000145 0.000000932 0.000000446 32 1 0.000001070 -0.000001138 0.000000117 33 1 0.000000961 0.000000162 0.000000685 34 1 -0.000000208 -0.000000168 -0.000000073 35 1 -0.000000039 0.000000944 0.000000412 36 1 0.000000049 0.000000290 0.000000163 37 1 0.000000131 -0.000000434 -0.000000120 38 1 0.000000039 -0.000001168 -0.000000502 39 1 -0.000000626 -0.000001350 -0.000000942 40 1 -0.000000533 -0.000000626 -0.000000574 41 1 -0.000000327 0.000000039 -0.000000170 42 1 -0.000000160 0.000001035 0.000000378 43 1 0.000000195 0.000001390 0.000000734 44 1 0.000000660 0.000000455 0.000000580 45 1 0.000000541 0.000000079 0.000000370 46 1 -0.000000815 0.000000546 -0.000000241 47 1 -0.000000810 0.000001030 -0.000000013 48 1 -0.000000698 0.000001003 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 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 0.000000196 RMS 0.000000040 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 4.82D-11 DEPred=-9.05D-12 R=-5.33D+00 Trust test=-5.33D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00400 0.00489 Eigenvalues --- 0.00800 0.00944 0.01212 0.01391 0.01623 Eigenvalues --- 0.01796 0.01914 0.02043 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02297 0.02397 Eigenvalues --- 0.02484 0.02498 0.03107 0.04616 0.04626 Eigenvalues --- 0.04901 0.05095 0.05415 0.05539 0.05581 Eigenvalues --- 0.05736 0.05989 0.06535 0.06688 0.07056 Eigenvalues --- 0.07436 0.08516 0.08559 0.09813 0.12590 Eigenvalues --- 0.14906 0.15535 0.15808 0.15876 0.15954 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.16021 0.16092 0.16150 0.16859 0.18419 Eigenvalues --- 0.18840 0.19313 0.20659 0.22021 0.22113 Eigenvalues --- 0.22463 0.22915 0.23128 0.23352 0.23856 Eigenvalues --- 0.24074 0.24617 0.24732 0.24875 0.24964 Eigenvalues --- 0.25072 0.25143 0.25797 0.25986 0.26892 Eigenvalues --- 0.27458 0.29084 0.29415 0.29489 0.31035 Eigenvalues --- 0.32282 0.33486 0.34438 0.34492 0.34533 Eigenvalues --- 0.34619 0.34713 0.34814 0.35134 0.35329 Eigenvalues --- 0.35414 0.35463 0.35467 0.35492 0.35524 Eigenvalues --- 0.35686 0.35915 0.35966 0.36386 0.36742 Eigenvalues --- 0.39742 0.40206 0.40871 0.41725 0.42328 Eigenvalues --- 0.42879 0.44090 0.45367 0.45715 0.46571 Eigenvalues --- 0.46767 0.46813 0.47450 0.47537 0.47778 Eigenvalues --- 0.47991 0.48277 0.49182 0.51249 0.51778 Eigenvalues --- 0.52249 0.53631 0.54357 0.56063 0.59248 Eigenvalues --- 0.62886 0.67573 1.25846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.28545365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88962289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 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-0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54389 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59165 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 -0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 -0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13853 -0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09013 0.00000 0.00000 0.00001 0.00001 3.09014 D39 -1.05805 0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 -0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80738 -0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34383 0.00000 0.00000 -0.00000 -0.00000 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86769 0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86931 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27337 -0.00000 0.00000 -0.00002 -0.00002 -0.27340 D75 -0.28804 -0.00000 0.00000 -0.00002 -0.00002 -0.28806 D76 2.85247 -0.00000 0.00000 -0.00002 -0.00002 2.85245 D77 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.748323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391342 9.345249 -0.041471 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110897 11.214546 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651173 4.565565 8 7 0 -0.489326 7.380098 6.492306 9 7 0 3.766276 4.199778 11.972321 10 6 0 3.039735 11.827514 5.584262 11 6 0 1.459745 12.231669 4.281613 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369738 7.119385 3.455921 16 6 0 -1.475306 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787063 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974633 28 6 0 1.303031 9.709461 0.659615 29 6 0 0.339179 10.493157 0.044168 30 6 0 -0.779362 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997283 11.884501 6.084720 33 1 0 0.801768 12.632181 3.523104 34 1 0 0.898481 7.980575 5.330079 35 1 0 -2.210875 8.979435 4.143984 36 1 0 -2.733839 7.070026 8.960874 37 1 0 -1.020647 6.776326 10.485672 38 1 0 0.630866 5.739807 11.979829 39 1 0 3.190853 4.948614 8.607836 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672038 2.421739 42 1 0 0.462301 10.806141 -0.986510 43 1 0 -1.565888 11.471804 0.357051 44 1 0 -0.941710 11.087860 4.836176 45 1 0 -0.251740 10.115173 6.146553 46 1 0 -0.490036 6.497021 3.635561 47 1 0 -2.265116 6.519458 3.637547 48 1 0 -1.371465 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246567 4.795764 0.000000 5 N 5.447008 3.884221 5.610089 2.852449 0.000000 6 N 5.938703 5.186190 6.195512 3.086656 1.350503 7 N 7.633018 5.326139 5.677849 4.515776 2.192192 8 N 2.556052 5.270884 7.406099 2.760511 4.384995 9 N 9.349223 12.699492 13.141443 9.011229 10.179125 10 C 7.218944 5.844667 6.183117 4.074175 2.083204 11 C 6.596111 4.018616 5.280943 3.827130 1.345686 12 C 4.088690 3.015391 5.833710 2.422628 1.446312 13 C 4.036801 2.886239 4.882668 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715545 3.808650 5.597494 2.963575 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977102 5.927554 18 C 2.543225 6.358969 8.775470 4.072176 5.347671 19 C 8.188863 11.582970 12.242065 7.976606 9.179404 20 C 3.982864 7.642704 9.471929 4.748865 6.060387 21 C 4.699271 8.734461 10.829019 6.071504 7.054118 22 C 6.073827 9.959777 11.624414 6.958441 7.964897 23 C 6.764674 10.225737 11.204118 6.763246 8.012194 24 C 6.297184 9.316371 9.898634 5.606811 7.152390 25 C 4.981851 7.997036 8.962268 4.468942 6.128831 26 C 5.267965 2.374883 3.627077 2.359819 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035986 4.683674 29 C 7.844066 3.617362 2.352956 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799941 4.715032 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823274 4.796611 3.125399 33 H 6.776995 3.412358 5.102633 4.320797 2.136033 34 H 4.099364 4.781272 5.739731 0.977974 3.249768 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851073 37 H 4.423458 8.746273 11.360536 6.574105 7.303896 38 H 6.770110 10.822116 12.673205 7.979468 8.812670 39 H 7.122447 9.755117 9.735509 5.795000 7.480528 40 H 4.926400 7.377036 7.952433 3.622008 5.632868 41 H 6.561007 4.513734 2.589559 2.251149 3.782912 42 H 8.877528 4.504718 2.597788 5.994118 6.125363 43 H 7.374186 2.555516 4.510069 5.769514 5.444161 44 H 4.150748 2.316431 6.159332 3.361936 2.072204 45 H 3.497291 3.846050 6.772762 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882063 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194538 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603324 3.376463 10.049172 3.473873 13 C 3.297986 4.422658 2.970481 10.011692 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172181 10.364932 6.792625 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378644 1.378670 6.862467 6.560378 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555417 8.807131 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355120 23 C 7.207160 9.422980 5.089862 2.592214 8.191114 24 C 6.385521 8.562502 4.252122 3.510836 7.373239 25 C 5.552421 7.755027 2.871222 4.833495 6.672530 26 C 4.023512 4.382583 4.427012 11.345339 4.659427 27 C 4.397565 4.502678 5.181883 11.508993 4.787732 28 C 5.483259 5.080317 6.531367 12.821915 5.635108 29 C 6.175872 5.530407 7.208054 13.915188 6.306041 30 C 5.916241 5.428591 6.690524 13.790191 6.208602 31 C 4.909030 4.873722 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683604 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262195 5.057397 1.907185 8.163213 4.410047 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717424 8.207883 37 H 6.922180 9.124998 4.073551 5.635899 8.125577 38 H 8.110474 10.341295 5.835948 3.493214 9.152381 39 H 6.645954 8.713728 4.891963 3.494513 7.515590 40 H 5.142939 7.242552 2.525498 5.647372 6.241401 41 H 4.188999 4.576929 4.923687 10.699241 4.595896 42 H 7.123756 6.257272 8.281066 14.916152 7.131719 43 H 6.713177 6.094321 7.452678 14.704722 6.975817 44 H 3.262787 3.955132 4.085942 10.978860 4.118085 45 H 2.525238 4.187278 2.767062 9.223662 3.752611 46 H 5.647844 6.985385 2.990119 9.638209 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752844 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817712 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394386 8.972017 8.927987 8.919925 9.263361 20 C 7.400320 5.369017 5.282776 4.933532 5.478278 21 C 8.386911 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492004 7.594889 7.344592 7.885184 23 C 9.275491 7.683389 7.628971 7.543355 7.934259 24 C 8.393232 6.839692 6.597876 6.599031 6.872930 25 C 7.414735 5.641203 5.342667 5.237060 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664305 28 C 4.416442 4.729811 3.809707 4.770107 4.655267 29 C 4.715298 5.090118 4.354551 5.125932 5.093407 30 C 4.372068 4.400201 3.851722 4.424444 4.634114 31 C 3.676120 3.114038 2.564714 3.127944 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874301 5.925442 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877004 4.951738 5.671659 37 H 8.625744 6.564935 6.820662 6.312886 7.046769 38 H 10.104149 8.352756 8.556439 8.275302 8.863558 39 H 8.646146 7.296858 6.939007 7.074724 7.214809 40 H 6.869365 5.155167 4.627045 4.613646 4.791241 41 H 4.047389 3.828737 2.726233 3.862668 3.817597 42 H 5.547986 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081066 4.701136 5.099707 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732916 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763000 27 C 4.872032 7.236117 6.550269 10.519518 7.365487 28 C 6.126820 8.529472 7.903283 11.853600 8.745242 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777558 7.956509 7.074043 8.928448 7.173712 33 H 5.731540 7.623336 7.225602 11.307135 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888031 7.130782 6.269194 9.752748 6.897544 42 H 7.643361 10.059196 9.629629 13.924171 10.616585 43 H 6.521824 8.787495 8.671943 13.627234 9.876278 44 H 3.379878 5.139679 5.008895 9.885333 6.130763 45 H 2.556636 3.927238 3.540243 8.132812 4.485811 46 H 2.766988 4.796141 4.187585 8.573775 5.083938 47 H 2.690422 4.482100 4.395359 9.435862 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077336 9.031113 7.922401 6.712251 27 C 8.698110 9.605297 9.359045 8.136740 7.052743 28 C 10.081360 10.988516 10.717453 9.472961 8.413597 29 C 10.846729 11.853564 11.708559 10.518372 9.377573 30 C 10.332319 11.439311 11.457320 10.361686 9.131650 31 C 8.978970 10.109967 10.189791 9.146838 7.884965 32 H 7.949485 8.401461 8.133989 7.370538 6.859983 33 H 9.105767 10.072956 10.137839 9.239495 8.180896 34 H 5.103122 5.998756 5.846268 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662783 7.388712 6.406042 42 H 11.923793 12.919524 12.745442 11.534547 10.415745 43 H 11.065130 12.224320 12.325075 11.274990 10.012237 44 H 7.095249 8.253986 8.567304 7.791123 6.554754 45 H 5.426154 6.526785 6.825709 6.107313 4.917482 46 H 6.440693 7.428283 7.307519 6.150608 4.920034 47 H 6.779500 7.936292 8.091806 7.127113 5.814754 48 H 7.831953 8.934990 8.935001 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197626 7.207249 33 H 3.174615 3.708388 4.122271 4.110037 3.623813 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059903 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143849 10.514474 11.166421 10.527520 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144549 8.173856 9.455356 10.592942 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324186 3.653415 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666400 3.192203 3.926327 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835414 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761245 8.544438 5.215891 5.207856 37 H 9.150443 8.404846 9.278447 5.631466 6.818162 38 H 11.044715 9.156546 10.911013 7.022238 8.942658 39 H 9.441077 7.424485 9.518373 5.019108 8.084068 40 H 7.126764 6.495598 7.597885 2.752075 5.630501 41 H 3.369655 5.280512 4.270778 3.172617 4.523839 42 H 3.390749 7.978800 4.877118 6.933497 6.066688 43 H 2.136509 7.995335 4.120213 6.556890 4.579168 44 H 2.813196 5.156272 2.673724 3.644923 2.556435 45 H 4.109458 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804029 10.085846 7.324222 5.425738 42 H 11.096140 12.249470 13.922001 11.567502 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030576 7.107204 9.061260 8.306253 6.113483 45 H 4.832612 5.528750 7.345061 6.678525 4.606690 46 H 5.807060 6.876305 8.453200 6.377305 4.041497 47 H 5.372210 6.965019 8.865000 7.545788 5.158445 48 H 6.702997 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996190 4.538676 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904937 4.824723 48 H 3.557343 5.128181 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659314784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2036 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2664 15. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000023 0.000000705 0.000000371 2 9 0.000000386 0.000001079 0.000000687 3 9 -0.000000424 0.000000320 -0.000000143 4 8 -0.000000133 -0.000000123 -0.000000034 5 7 0.000000671 -0.000000251 0.000000464 6 7 0.000000665 -0.000000482 0.000000074 7 7 0.000001249 -0.000000470 0.000000414 8 7 -0.000000190 -0.000000012 -0.000000122 9 7 -0.000000466 -0.000002038 -0.000001200 10 6 0.000000941 -0.000000795 0.000000230 11 6 0.000000837 -0.000000254 0.000000508 12 6 0.000000552 0.000000224 0.000000357 13 6 0.000000022 0.000000345 0.000000154 14 6 -0.000000181 0.000000618 0.000000158 15 6 -0.000000657 0.000000865 -0.000000026 16 6 -0.000000111 0.000000528 0.000000189 17 6 -0.000000057 0.000000256 0.000000107 18 6 -0.000000108 0.000000040 -0.000000101 19 6 -0.000000140 -0.000001834 -0.000000777 20 6 -0.000000192 -0.000000488 -0.000000352 21 6 -0.000000054 -0.000000630 -0.000000341 22 6 -0.000000248 -0.000001006 -0.000000468 23 6 -0.000000351 -0.000001280 -0.000000811 24 6 -0.000000423 -0.000001114 -0.000000903 25 6 -0.000000475 -0.000000689 -0.000000580 26 6 -0.000000068 0.000000547 0.000000171 27 6 -0.000000213 0.000000328 0.000000027 28 6 -0.000000295 0.000000539 0.000000082 29 6 -0.000000100 0.000000900 0.000000300 30 6 0.000000062 0.000001094 0.000000574 31 6 0.000000072 0.000000906 0.000000495 32 1 0.000001024 -0.000001135 0.000000093 33 1 0.000000908 0.000000227 0.000000580 34 1 -0.000000156 -0.000000137 -0.000000162 35 1 -0.000000032 0.000000960 0.000000379 36 1 0.000000003 0.000000276 0.000000126 37 1 0.000000141 -0.000000491 -0.000000116 38 1 0.000000026 -0.000001201 -0.000000477 39 1 -0.000000583 -0.000001330 -0.000000949 40 1 -0.000000494 -0.000000595 -0.000000558 41 1 -0.000000358 0.000000056 -0.000000186 42 1 -0.000000161 0.000001043 0.000000355 43 1 0.000000196 0.000001395 0.000000725 44 1 0.000000638 0.000000484 0.000000594 45 1 0.000000530 0.000000046 0.000000309 46 1 -0.000000795 0.000000540 -0.000000229 47 1 -0.000000792 0.000001046 -0.000000008 48 1 -0.000000692 0.000000987 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000047 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= -1.46D-11 DEPred=-7.75D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00400 0.00521 Eigenvalues --- 0.00795 0.00939 0.01185 0.01406 0.01622 Eigenvalues --- 0.01796 0.01913 0.02041 0.02068 0.02077 Eigenvalues --- 0.02129 0.02138 0.02170 0.02176 0.02183 Eigenvalues --- 0.02188 0.02202 0.02209 0.02218 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02297 0.02396 Eigenvalues --- 0.02485 0.02498 0.03098 0.04612 0.04627 Eigenvalues --- 0.04862 0.05091 0.05424 0.05539 0.05579 Eigenvalues --- 0.05757 0.05972 0.06534 0.06691 0.07061 Eigenvalues --- 0.07435 0.08530 0.08561 0.09799 0.12596 Eigenvalues --- 0.14926 0.15533 0.15804 0.15868 0.15953 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16013 Eigenvalues --- 0.16021 0.16092 0.16154 0.16871 0.18327 Eigenvalues --- 0.18839 0.19313 0.20628 0.22007 0.22077 Eigenvalues --- 0.22393 0.22914 0.23121 0.23362 0.23864 Eigenvalues --- 0.24074 0.24593 0.24731 0.24873 0.24963 Eigenvalues --- 0.25072 0.25147 0.25800 0.25991 0.26844 Eigenvalues --- 0.27452 0.29130 0.29408 0.29475 0.31053 Eigenvalues --- 0.32292 0.33490 0.34424 0.34489 0.34530 Eigenvalues --- 0.34595 0.34713 0.34813 0.35158 0.35328 Eigenvalues --- 0.35414 0.35463 0.35466 0.35491 0.35529 Eigenvalues --- 0.35685 0.35930 0.35966 0.36376 0.36744 Eigenvalues --- 0.39738 0.40197 0.40937 0.41734 0.42321 Eigenvalues --- 0.42870 0.44039 0.45369 0.45638 0.46564 Eigenvalues --- 0.46752 0.46812 0.47447 0.47540 0.47769 Eigenvalues --- 0.47987 0.48299 0.49170 0.51171 0.51758 Eigenvalues --- 0.52206 0.53625 0.54332 0.56072 0.59243 Eigenvalues --- 0.62933 0.67546 1.25852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.09861647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90197521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.657106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699243 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391325 9.345231 -0.041481 4 8 0 1.083780 8.428255 4.480559 5 7 0 1.110907 11.214543 5.090710 6 7 0 2.125523 10.941222 5.939066 7 7 0 2.681293 12.651141 4.565563 8 7 0 -0.489326 7.380108 6.492310 9 7 0 3.766284 4.199791 11.972320 10 6 0 3.039744 11.827497 5.584280 11 6 0 1.459779 12.231646 4.281599 12 6 0 -0.109698 10.439047 5.114161 13 6 0 -0.053194 9.196325 4.182570 14 6 0 -1.352528 8.344519 4.379680 15 6 0 -1.369747 7.119393 3.455925 16 6 0 -1.475307 7.895684 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864029 7.030405 7.772168 19 6 0 2.981167 4.681842 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110586 6.362872 10.063663 22 6 0 0.820020 5.787020 10.912853 23 6 0 2.016334 5.273699 10.389926 24 6 0 2.265930 5.345708 9.012289 25 6 0 1.325505 5.920967 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974627 28 6 0 1.303019 9.709450 0.659608 29 6 0 0.339168 10.493148 0.044162 30 6 0 -0.779370 10.860555 0.785694 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997285 11.884482 6.084752 33 1 0 0.801819 12.632151 3.523072 34 1 0 0.898478 7.980582 5.330080 35 1 0 -2.210877 8.979447 4.143990 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020689 6.776240 10.485664 38 1 0 0.630828 5.739727 11.979818 39 1 0 3.190898 4.948709 8.607847 40 1 0 1.514016 5.969842 7.105390 41 1 0 1.960985 8.672030 2.421733 42 1 0 0.462287 10.806129 -0.986518 43 1 0 -1.565894 11.471804 0.357049 44 1 0 -0.941701 11.087875 4.836166 45 1 0 -0.251746 10.115186 6.146548 46 1 0 -0.490046 6.497027 3.635564 47 1 0 -2.265126 6.519469 3.637556 48 1 0 -1.371477 7.427379 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447019 3.884227 5.610097 2.852441 0.000000 6 N 5.938701 5.186196 6.195546 3.086661 1.350503 7 N 7.633031 5.326155 5.677850 4.515755 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384988 9 N 9.349224 12.699491 13.141442 9.011227 10.179113 10 C 7.218946 5.844680 6.183145 4.074168 2.083204 11 C 6.596130 4.018630 5.280928 3.827107 1.345686 12 C 4.088704 3.015387 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715537 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268613 17 C 1.714637 6.346403 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347672 19 C 8.188864 11.582970 12.242065 7.976605 9.179393 20 C 3.982864 7.642706 9.471929 4.748866 6.060385 21 C 4.699270 8.734477 10.829033 6.071520 7.054149 22 C 6.073826 9.959791 11.624427 6.958454 7.964921 23 C 6.764675 10.225738 11.204117 6.763246 8.012186 24 C 6.297186 9.316358 9.898619 5.606794 7.152348 25 C 4.981853 7.997022 8.962253 4.468923 6.128787 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666045 28 C 7.595401 4.078187 1.344839 4.035988 4.683682 29 C 7.844067 3.617362 2.352956 4.949733 5.155932 30 C 6.931796 2.343703 3.610226 4.799942 4.715042 31 C 5.611426 1.354431 4.068847 3.688101 3.682631 32 H 8.006674 6.919656 6.823315 4.796608 3.125399 33 H 6.777024 3.412373 5.102589 4.320767 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249758 35 H 2.845821 2.292979 6.231552 3.357358 4.114144 36 H 2.448617 7.257324 10.605957 6.040883 6.851086 37 H 4.423457 8.746303 11.360561 6.574133 7.303955 38 H 6.770108 10.822138 12.673226 7.979488 8.812712 39 H 7.122450 9.755094 9.735481 5.794971 7.480461 40 H 4.926404 7.377009 7.952402 3.621965 5.632790 41 H 6.561007 4.513734 2.589559 2.251151 3.782915 42 H 8.877529 4.504718 2.597788 5.994120 6.125374 43 H 7.374189 2.555517 4.510069 5.769515 5.444171 44 H 4.150773 2.316426 6.159328 3.361936 2.072206 45 H 3.497301 3.846041 6.772766 2.721192 2.044554 46 H 4.208510 4.651707 5.471309 2.630700 5.189938 47 H 3.463529 4.388896 6.572882 3.945793 5.962631 48 H 4.611343 3.467518 4.882057 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194517 11.289933 7.632506 0.000000 10 C 1.321801 1.358184 5.749619 9.975811 0.000000 11 C 2.203544 1.322387 5.676590 11.356842 2.087248 12 C 2.434925 3.603325 3.376466 10.049175 3.473873 13 C 3.297992 4.422653 2.970481 10.011693 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945679 3.172183 10.364935 6.792624 16 C 4.717825 6.437464 1.305063 8.894103 5.991319 17 C 6.038614 8.044455 2.306737 7.760533 7.354308 18 C 5.252825 7.378638 1.378670 6.862468 6.560365 19 C 8.261213 10.413669 6.486659 1.163213 9.127020 20 C 5.643476 7.883081 2.462904 5.393122 6.869674 21 C 6.555438 8.807157 3.732663 4.832392 7.736379 22 C 7.280706 9.532501 4.877860 3.510305 8.355131 23 C 7.207142 9.422952 5.089863 2.592214 8.191084 24 C 6.385467 8.562432 4.252119 3.510837 7.373168 25 C 5.552364 7.754961 2.871217 4.833496 6.672461 26 C 4.023529 4.382585 4.427012 11.345339 4.659441 27 C 4.397591 4.502675 5.181883 11.508992 4.787752 28 C 5.483289 5.080322 6.531367 12.821914 5.635135 29 C 6.175899 5.530420 7.208053 13.915187 6.306070 30 C 5.916262 5.428609 6.690524 13.790191 6.208627 31 C 4.909045 4.873735 5.365997 12.571949 5.434547 32 H 2.101061 2.151172 6.370649 9.683558 1.081944 33 H 3.232408 2.149318 6.169878 12.299697 3.147119 34 H 3.262191 5.057375 1.907183 8.163213 4.410033 35 H 5.086770 6.131264 3.322082 10.947800 6.144498 36 H 6.908763 8.932605 3.350793 7.717428 8.207883 37 H 6.922230 9.125061 4.073559 5.635898 8.125631 38 H 8.110508 10.341336 5.835952 3.493214 9.152416 39 H 6.645873 8.713623 4.891957 3.494514 7.515485 40 H 5.142847 7.242446 2.525489 5.647372 6.241293 41 H 4.189026 4.576918 4.923686 10.699240 4.595911 42 H 7.123785 6.257288 8.281066 14.916152 7.131751 43 H 6.713196 6.094343 7.452678 14.704722 6.975842 44 H 3.262784 3.955137 4.085951 10.978867 4.118085 45 H 2.525231 4.187278 2.767065 9.223670 3.752607 46 H 5.647848 6.985371 2.990122 9.638213 6.683623 47 H 6.642789 7.932569 3.470416 10.546427 7.752841 48 H 6.086696 6.954836 4.179219 11.326923 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789578 4.817718 3.915581 4.672528 18 C 6.681098 4.387808 4.270115 3.670762 4.346679 19 C 10.394366 8.972020 8.927988 8.919926 9.263364 20 C 7.400315 5.369026 5.282778 4.933532 5.478278 21 C 8.386943 6.411924 6.528323 6.146300 6.769047 22 C 9.269090 7.492033 7.594904 7.344597 7.885180 23 C 9.275475 7.683393 7.628972 7.543356 7.934261 24 C 8.393179 6.839672 6.597862 6.599028 6.872938 25 C 7.414683 5.641181 5.342651 5.237056 5.562506 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534616 3.622772 3.664300 28 C 4.416432 4.729812 3.809708 4.770105 4.655262 29 C 4.715296 5.090117 4.354551 5.125930 5.093402 30 C 4.372074 4.400200 3.851722 4.424442 4.634110 31 C 3.676126 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643417 33 H 1.081055 2.858694 3.601512 4.874298 5.925429 34 H 4.414286 2.665913 1.923667 2.470372 3.065770 35 H 4.906064 2.736169 2.168898 1.093365 2.154236 36 H 8.131698 5.747496 5.877010 4.951738 5.671651 37 H 8.625810 6.564991 6.820693 6.312896 7.046760 38 H 10.104195 8.352798 8.556462 8.275309 8.863550 39 H 8.646061 7.296820 6.938981 7.074718 7.214821 40 H 6.869274 5.155117 4.627010 4.613638 4.791257 41 H 4.047367 3.828740 2.726234 3.862666 3.817592 42 H 5.547986 6.138420 5.438442 6.176501 6.056704 43 H 5.013398 5.081064 4.701135 5.099706 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179013 46 H 6.091390 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028526 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290410 6.763002 27 C 4.872032 7.236118 6.550270 10.519518 7.365488 28 C 6.126819 8.529473 7.903283 11.853600 8.745243 29 C 6.579275 8.992567 8.553382 12.907194 9.546560 30 C 5.875450 8.224462 7.967938 12.730874 9.097430 31 C 4.534346 6.862832 6.616153 11.491682 7.770012 32 H 6.777546 7.956499 7.074024 8.928404 7.173686 33 H 5.731544 7.623361 7.225609 11.307120 8.092890 34 H 2.423350 4.173125 3.158015 7.099946 3.772027 35 H 2.119437 4.264661 4.333178 9.802833 5.702966 36 H 3.491717 1.080604 2.216031 6.607633 2.940741 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035286 2.687840 4.592438 2.152616 41 H 4.888030 7.130782 6.269194 9.752748 6.897545 42 H 7.643360 10.059197 9.629630 13.924171 10.616586 43 H 6.521825 8.787499 8.671945 13.627234 9.876280 44 H 3.379890 5.139704 5.008912 9.885341 6.130778 45 H 2.556637 3.927254 3.540255 8.132820 4.485823 46 H 2.766988 4.796133 4.187582 8.573778 5.083937 47 H 2.690420 4.482088 4.395355 9.435865 5.582048 48 H 3.436362 5.706844 5.403190 10.241512 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036404 9.077351 9.031114 7.922386 6.712235 27 C 8.698126 9.605311 9.359045 8.136724 7.052727 28 C 10.081374 10.988529 10.717453 9.472947 8.413582 29 C 10.846744 11.853577 11.708560 10.518358 9.377559 30 C 10.332334 11.439325 11.457321 10.361672 9.131636 31 C 8.978987 10.109981 10.189791 9.146825 7.884951 32 H 7.949497 8.401465 8.133950 7.370456 6.859906 33 H 9.105804 10.072984 10.137828 9.239447 8.180849 34 H 5.103136 5.998768 5.846268 4.729814 3.535615 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932182 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662783 7.388696 6.406025 42 H 11.923808 12.919537 12.745443 11.534533 10.415730 43 H 11.065146 12.224334 12.325076 11.274977 10.012224 44 H 7.095289 8.254020 8.567314 7.791109 6.554739 45 H 5.426193 6.526818 6.825719 6.107297 4.917462 46 H 6.440686 7.428278 7.307522 6.150619 4.920046 47 H 6.779485 7.936281 8.091807 7.127127 5.814770 48 H 7.831949 8.934987 8.935004 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627581 5.616189 6.435994 7.197663 7.207279 33 H 3.174593 3.708350 4.122234 4.110011 3.623803 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106816 36 H 7.302184 8.312431 9.600722 10.033392 9.220721 37 H 8.340734 9.143877 10.514501 11.166449 10.527549 38 H 10.055681 10.629309 12.014895 12.850680 12.390317 39 H 8.144523 8.173828 9.455329 10.592916 10.578234 40 H 5.893333 6.117166 7.455018 8.467674 8.313679 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995761 4.060093 45 H 3.463043 4.490919 5.717380 6.142569 5.438081 46 H 3.324182 3.653409 4.731919 5.436428 5.219755 47 H 4.007319 4.726403 5.637003 5.956924 5.402371 48 H 2.666398 3.192199 3.926321 4.232108 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471517 0.000000 33 H 3.117134 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835413 7.123697 4.775367 3.474569 0.000000 36 H 7.861000 8.761237 8.544469 5.215894 5.207856 37 H 9.150473 8.404893 9.278520 5.631491 6.818174 38 H 11.044738 9.156574 10.911064 7.022256 8.942666 39 H 9.441052 7.424366 9.518294 5.019083 8.084060 40 H 7.126735 6.495482 7.597802 2.752033 5.630491 41 H 3.369655 5.280537 4.270735 3.172618 4.523838 42 H 3.390749 7.978841 4.877093 6.933498 6.066687 43 H 2.136509 7.995364 4.120215 6.556890 4.579168 44 H 2.813190 5.156271 2.673737 3.644926 2.556440 45 H 4.109454 4.603096 3.785200 2.558549 3.022968 46 H 4.246878 7.426933 6.270671 2.645812 3.063032 47 H 4.426060 8.601739 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749548 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804055 10.085867 7.324193 5.425702 42 H 11.096141 12.249497 13.922022 11.567477 9.485503 43 H 9.734763 11.177407 13.144241 11.543548 9.235667 44 H 6.030603 7.107269 9.061308 8.306221 6.113443 45 H 4.832629 5.528812 7.345108 6.678493 4.606644 46 H 5.807051 6.876294 8.453191 6.377322 4.041520 47 H 5.372195 6.964995 8.864981 7.545812 5.158476 48 H 6.702989 8.111925 9.924019 8.087214 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996183 4.538669 0.000000 45 H 4.566522 7.201935 6.089803 1.771797 0.000000 46 H 3.494506 6.390535 6.054297 4.766689 4.410544 47 H 4.896096 6.869955 5.981327 4.904942 4.824720 48 H 3.557339 5.128175 4.538682 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660086355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000030 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2976 2767. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000058 0.000000722 0.000000330 2 9 0.000000255 0.000001125 0.000000644 3 9 -0.000000467 0.000000352 -0.000000126 4 8 -0.000000107 0.000000013 -0.000000378 5 7 0.000000668 -0.000000027 0.000000190 6 7 0.000000955 -0.000000686 0.000000391 7 7 0.000000854 -0.000000585 0.000000300 8 7 -0.000000309 0.000000179 -0.000000128 9 7 -0.000000438 -0.000002045 -0.000001177 10 6 0.000000888 -0.000000836 0.000000193 11 6 0.000001024 0.000000039 0.000000537 12 6 0.000000497 0.000000006 0.000000343 13 6 0.000000081 0.000000467 0.000000158 14 6 -0.000000212 0.000000596 0.000000220 15 6 -0.000000635 0.000000783 0.000000008 16 6 -0.000000032 0.000000373 0.000000029 17 6 -0.000000015 0.000000375 0.000000030 18 6 -0.000000150 -0.000000203 0.000000053 19 6 -0.000000387 -0.000001714 -0.000000998 20 6 -0.000000176 -0.000000456 -0.000000280 21 6 -0.000000028 -0.000000652 -0.000000391 22 6 0.000000078 -0.000001089 -0.000000580 23 6 -0.000000395 -0.000001260 -0.000000721 24 6 -0.000000523 -0.000001148 -0.000000732 25 6 -0.000000347 -0.000000759 -0.000000496 26 6 0.000000043 0.000000488 0.000000286 27 6 -0.000000188 0.000000336 -0.000000016 28 6 -0.000000315 0.000000521 0.000000133 29 6 -0.000000102 0.000000912 0.000000335 30 6 0.000000112 0.000001087 0.000000481 31 6 0.000000102 0.000000961 0.000000444 32 1 0.000001026 -0.000001143 0.000000094 33 1 0.000000933 0.000000169 0.000000676 34 1 -0.000000238 -0.000000190 0.000000021 35 1 -0.000000032 0.000000966 0.000000408 36 1 0.000000072 0.000000283 0.000000166 37 1 0.000000130 -0.000000418 -0.000000116 38 1 0.000000045 -0.000001158 -0.000000512 39 1 -0.000000640 -0.000001355 -0.000000936 40 1 -0.000000543 -0.000000636 -0.000000593 41 1 -0.000000327 0.000000043 -0.000000167 42 1 -0.000000159 0.000001031 0.000000386 43 1 0.000000191 0.000001390 0.000000738 44 1 0.000000662 0.000000466 0.000000558 45 1 0.000000537 0.000000090 0.000000410 46 1 -0.000000816 0.000000551 -0.000000244 47 1 -0.000000813 0.000001026 -0.000000017 48 1 -0.000000699 0.000001008 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000613 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 0.000000055 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= -5.68D-11 DEPred=-1.66D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00266 0.00303 0.00400 0.00487 Eigenvalues --- 0.00801 0.00945 0.01212 0.01395 0.01625 Eigenvalues --- 0.01796 0.01915 0.02043 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02297 0.02397 Eigenvalues --- 0.02485 0.02498 0.03108 0.04618 0.04626 Eigenvalues --- 0.04905 0.05097 0.05416 0.05539 0.05581 Eigenvalues --- 0.05733 0.05991 0.06543 0.06694 0.07057 Eigenvalues --- 0.07430 0.08520 0.08559 0.09819 0.12588 Eigenvalues --- 0.14905 0.15538 0.15817 0.15875 0.15954 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16095 0.16151 0.16860 0.18418 Eigenvalues --- 0.18843 0.19303 0.20692 0.22020 0.22120 Eigenvalues --- 0.22441 0.22917 0.23108 0.23353 0.23858 Eigenvalues --- 0.24060 0.24623 0.24734 0.24871 0.24962 Eigenvalues --- 0.25074 0.25137 0.25797 0.25995 0.26864 Eigenvalues --- 0.27450 0.29097 0.29418 0.29490 0.31047 Eigenvalues --- 0.32315 0.33476 0.34438 0.34492 0.34532 Eigenvalues --- 0.34614 0.34708 0.34815 0.35161 0.35329 Eigenvalues --- 0.35414 0.35463 0.35467 0.35492 0.35529 Eigenvalues --- 0.35687 0.35924 0.35966 0.36389 0.36747 Eigenvalues --- 0.39744 0.40210 0.40912 0.41740 0.42330 Eigenvalues --- 0.42879 0.44102 0.45366 0.45732 0.46565 Eigenvalues --- 0.46751 0.46813 0.47454 0.47531 0.47792 Eigenvalues --- 0.47991 0.48304 0.49195 0.51196 0.51723 Eigenvalues --- 0.52266 0.53634 0.54320 0.56052 0.59241 Eigenvalues --- 0.62919 0.67577 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=-5.09471818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88567679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.904042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391342 9.345250 -0.041471 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125530 10.941222 5.939045 7 7 0 2.681255 12.651175 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827515 5.584261 11 6 0 1.459743 12.231671 4.281614 12 6 0 -0.109700 10.439038 5.114166 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369737 7.119384 3.455920 16 6 0 -1.475305 7.895674 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362920 10.063668 22 6 0 0.820041 5.787066 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265903 5.345649 9.012282 25 6 0 1.325480 5.920911 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303032 9.709462 0.659615 29 6 0 0.339179 10.493158 0.044168 30 6 0 -0.779362 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084718 33 1 0 0.801765 12.632183 3.523106 34 1 0 0.898482 7.980574 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020644 6.776332 10.485673 38 1 0 0.630868 5.739813 11.979830 39 1 0 3.190850 4.948608 8.607836 40 1 0 1.513972 5.969748 7.105377 41 1 0 1.960996 8.672038 2.421739 42 1 0 0.462302 10.806142 -0.986510 43 1 0 -1.565888 11.471804 0.357051 44 1 0 -0.941710 11.087859 4.836177 45 1 0 -0.251740 10.115172 6.146553 46 1 0 -0.490035 6.497020 3.635561 47 1 0 -2.265115 6.519458 3.637547 48 1 0 -1.371464 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246567 4.795764 0.000000 5 N 5.447007 3.884220 5.610089 2.852450 0.000000 6 N 5.938703 5.186189 6.195511 3.086656 1.350503 7 N 7.633017 5.326138 5.677850 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218945 5.844667 6.183116 4.074176 2.083204 11 C 6.596110 4.018615 5.280944 3.827132 1.345686 12 C 4.088689 3.015391 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882668 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715545 3.808651 5.597494 2.963575 5.059292 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927553 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582970 12.242066 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734459 10.829019 6.071504 7.054116 22 C 6.073827 9.959776 11.624414 6.958441 7.964896 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316372 9.898636 5.606813 7.152393 25 C 4.981851 7.997037 8.962270 4.468944 6.128834 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035986 4.683674 29 C 7.844066 3.617362 2.352956 4.949732 5.155922 30 C 6.931793 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682622 32 H 8.006679 6.919642 6.823272 4.796612 3.125399 33 H 6.776994 3.412357 5.102636 4.320799 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851073 37 H 4.423458 8.746270 11.360534 6.574103 7.303891 38 H 6.770110 10.822114 12.673205 7.979466 8.812667 39 H 7.122447 9.755119 9.735512 5.795003 7.480533 40 H 4.926400 7.377038 7.952436 3.622011 5.632874 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877528 4.504718 2.597788 5.994118 6.125363 43 H 7.374185 2.555516 4.510069 5.769515 5.444160 44 H 4.150747 2.316431 6.159333 3.361936 2.072204 45 H 3.497290 3.846050 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882063 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194540 11.289971 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975849 0.000000 11 C 2.203544 1.322386 5.676601 11.356866 2.087248 12 C 2.434926 3.603324 3.376463 10.049172 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743626 6.945687 3.172181 10.364932 6.792626 16 C 4.717834 6.437469 1.305063 8.894103 5.991329 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560379 19 C 8.261235 10.413704 6.486658 1.163213 9.127056 20 C 5.643491 7.883096 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732659 4.832392 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207162 9.422982 5.089862 2.592214 8.191116 24 C 6.385525 8.562507 4.252122 3.510836 7.373244 25 C 5.552425 7.755032 2.871222 4.833496 6.672535 26 C 4.023511 4.382583 4.427012 11.345340 4.659427 27 C 4.397563 4.502678 5.181884 11.508994 4.787731 28 C 5.483258 5.080318 6.531368 12.821916 5.635107 29 C 6.175871 5.530406 7.208054 13.915189 6.306040 30 C 5.916240 5.428590 6.690524 13.790192 6.208601 31 C 4.909029 4.873722 5.365997 12.571949 5.434529 32 H 2.101061 2.151171 6.370671 9.683607 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262196 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922177 9.124993 4.073550 5.635899 8.125574 38 H 8.110472 10.341292 5.835948 3.493214 9.152379 39 H 6.645960 8.713736 4.891963 3.494513 7.515598 40 H 5.142945 7.242559 2.525499 5.647372 6.241408 41 H 4.188998 4.576931 4.923688 10.699242 4.595895 42 H 7.123755 6.257272 8.281067 14.916153 7.131718 43 H 6.713176 6.094320 7.452678 14.704722 6.975816 44 H 3.262787 3.955132 4.085941 10.978860 4.118085 45 H 2.525238 4.187278 2.767061 9.223661 3.752611 46 H 5.647844 6.985386 2.990119 9.638209 6.683628 47 H 6.642789 7.932576 3.470414 10.546424 7.752844 48 H 6.086687 6.954841 4.179217 11.326920 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394387 8.972017 8.927987 8.919925 9.263361 20 C 7.400321 5.369017 5.282776 4.933532 5.478278 21 C 8.386909 6.411888 6.528304 6.146294 6.769054 22 C 9.269065 7.492003 7.594889 7.344592 7.885184 23 C 9.275492 7.683388 7.628971 7.543355 7.934259 24 C 8.393236 6.839693 6.597877 6.599031 6.872930 25 C 7.414739 5.641205 5.342669 5.237061 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655268 29 C 4.715298 5.090118 4.354551 5.125932 5.093407 30 C 4.372068 4.400201 3.851722 4.424444 4.634114 31 C 3.676120 3.114038 2.564715 3.127944 3.614916 32 H 3.132222 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414308 2.665913 1.923667 2.470372 3.065768 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625739 6.564931 6.820660 6.312885 7.046770 38 H 10.104147 8.352754 8.556438 8.275302 8.863558 39 H 8.646152 7.296861 6.939009 7.074725 7.214809 40 H 6.869371 5.155171 4.627048 4.613647 4.791240 41 H 4.047391 3.828737 2.726233 3.862668 3.817597 42 H 5.547986 6.138420 5.438442 6.176502 6.056710 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777559 7.956510 7.074044 8.928451 7.173714 33 H 5.731540 7.623335 7.225601 11.307137 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130782 6.269194 9.752749 6.897545 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379877 5.139678 5.008894 9.885333 6.130762 45 H 2.556636 3.927237 3.540243 8.132811 4.485810 46 H 2.766988 4.796141 4.187585 8.573775 5.083938 47 H 2.690422 4.482100 4.395360 9.435862 5.582051 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922402 6.712252 27 C 8.698110 9.605297 9.359046 8.136741 7.052745 28 C 10.081359 10.988516 10.717454 9.472963 8.413599 29 C 10.846728 11.853564 11.708560 10.518373 9.377575 30 C 10.332318 11.439310 11.457321 10.361687 9.131652 31 C 8.978969 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401461 8.133992 7.370544 6.859989 33 H 9.105765 10.072954 10.137840 9.239498 8.180899 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662784 7.388714 6.406044 42 H 11.923793 12.919524 12.745443 11.534548 10.415746 43 H 11.065129 12.224320 12.325075 11.274991 10.012238 44 H 7.095246 8.253983 8.567303 7.791124 6.554756 45 H 5.426151 6.526783 6.825709 6.107314 4.917483 46 H 6.440694 7.428284 7.307520 6.150608 4.920034 47 H 6.779501 7.936293 8.091806 7.127112 5.814753 48 H 7.831953 8.934990 8.935001 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616161 6.435956 7.197624 7.207248 33 H 3.174616 3.708391 4.122274 4.110039 3.623814 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059903 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340702 9.143847 10.514472 11.166420 10.527518 38 H 10.055658 10.629287 12.014873 12.850657 12.390294 39 H 8.144551 8.173858 9.455359 10.592945 10.578261 40 H 5.893369 6.117203 7.455053 8.467707 8.313710 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142570 5.438085 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192204 3.926327 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471494 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761246 8.544437 5.215891 5.207856 37 H 9.150441 8.404843 9.278442 5.631464 6.818161 38 H 11.044714 9.156544 10.911010 7.022237 8.942658 39 H 9.441079 7.424493 9.518379 5.019110 8.084069 40 H 7.126766 6.495606 7.597891 2.752079 5.630501 41 H 3.369655 5.280511 4.270781 3.172617 4.523839 42 H 3.390749 7.978798 4.877119 6.933497 6.066688 43 H 2.136509 7.995333 4.120213 6.556890 4.579168 44 H 2.813196 5.156272 2.673723 3.644923 2.556435 45 H 4.109458 4.603101 3.785193 2.558544 3.022977 46 H 4.246882 7.426934 6.270695 2.645808 3.063032 47 H 4.426063 8.601742 6.839901 3.873999 2.512152 48 H 3.062205 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804028 10.085846 7.324225 5.425742 42 H 11.096140 12.249468 13.922000 11.567505 9.485534 43 H 9.734759 11.177375 13.144217 11.543574 9.235696 44 H 6.030574 7.107200 9.061257 8.306255 6.113486 45 H 4.832611 5.528745 7.345058 6.678528 4.606694 46 H 5.807060 6.876306 8.453201 6.377305 4.041496 47 H 5.372210 6.965021 8.865001 7.545787 5.158443 48 H 6.702998 8.111932 9.924024 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538676 0.000000 45 H 4.566517 7.201936 6.089809 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557343 5.128182 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658718541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000032 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2851 2423. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000692 0.000000403 2 9 0.000000397 0.000001070 0.000000682 3 9 -0.000000416 0.000000316 -0.000000146 4 8 -0.000000098 -0.000000134 -0.000000058 5 7 0.000000614 -0.000000285 0.000000467 6 7 0.000000690 -0.000000512 0.000000136 7 7 0.000001288 -0.000000556 0.000000509 8 7 -0.000000117 -0.000000002 -0.000000181 9 7 -0.000000426 -0.000002064 -0.000001166 10 6 0.000000950 -0.000000682 0.000000114 11 6 0.000000853 -0.000000197 0.000000475 12 6 0.000000542 0.000000238 0.000000329 13 6 -0.000000009 0.000000334 0.000000161 14 6 -0.000000182 0.000000578 0.000000159 15 6 -0.000000668 0.000000890 -0.000000013 16 6 -0.000000186 0.000000539 0.000000194 17 6 -0.000000107 0.000000288 0.000000081 18 6 -0.000000143 0.000000026 -0.000000049 19 6 -0.000000322 -0.000001714 -0.000000939 20 6 -0.000000178 -0.000000490 -0.000000381 21 6 -0.000000066 -0.000000627 -0.000000280 22 6 -0.000000169 -0.000001045 -0.000000493 23 6 -0.000000251 -0.000001344 -0.000000738 24 6 -0.000000425 -0.000001124 -0.000000793 25 6 -0.000000438 -0.000000701 -0.000000603 26 6 -0.000000065 0.000000552 0.000000171 27 6 -0.000000197 0.000000318 0.000000028 28 6 -0.000000316 0.000000560 0.000000072 29 6 -0.000000090 0.000000891 0.000000308 30 6 0.000000071 0.000001086 0.000000588 31 6 0.000000044 0.000000924 0.000000486 32 1 0.000001007 -0.000001154 0.000000097 33 1 0.000000889 0.000000236 0.000000573 34 1 -0.000000158 -0.000000143 -0.000000148 35 1 -0.000000030 0.000000963 0.000000380 36 1 -0.000000000 0.000000277 0.000000123 37 1 0.000000140 -0.000000485 -0.000000116 38 1 0.000000014 -0.000001181 -0.000000495 39 1 -0.000000609 -0.000001328 -0.000000965 40 1 -0.000000499 -0.000000602 -0.000000568 41 1 -0.000000361 0.000000053 -0.000000178 42 1 -0.000000162 0.000001044 0.000000357 43 1 0.000000196 0.000001394 0.000000725 44 1 0.000000645 0.000000484 0.000000604 45 1 0.000000536 0.000000043 0.000000317 46 1 -0.000000787 0.000000539 -0.000000226 47 1 -0.000000784 0.000001049 -0.000000011 48 1 -0.000000689 0.000000987 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000040 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= 2.91D-11 DEPred=-1.90D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00400 0.00508 Eigenvalues --- 0.00797 0.00941 0.01193 0.01407 0.01623 Eigenvalues --- 0.01796 0.01914 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02170 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02396 Eigenvalues --- 0.02484 0.02498 0.03101 0.04614 0.04627 Eigenvalues --- 0.04874 0.05092 0.05424 0.05538 0.05580 Eigenvalues --- 0.05750 0.05980 0.06546 0.06696 0.07062 Eigenvalues --- 0.07429 0.08530 0.08562 0.09810 0.12591 Eigenvalues --- 0.14914 0.15538 0.15807 0.15865 0.15953 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16095 0.16155 0.16872 0.18354 Eigenvalues --- 0.18833 0.19310 0.20615 0.22012 0.22088 Eigenvalues --- 0.22394 0.22914 0.23107 0.23360 0.23862 Eigenvalues --- 0.24063 0.24604 0.24734 0.24866 0.24965 Eigenvalues --- 0.25073 0.25143 0.25801 0.26003 0.26819 Eigenvalues --- 0.27441 0.29148 0.29411 0.29476 0.31067 Eigenvalues --- 0.32320 0.33484 0.34426 0.34489 0.34529 Eigenvalues --- 0.34598 0.34708 0.34813 0.35180 0.35329 Eigenvalues --- 0.35414 0.35462 0.35466 0.35491 0.35535 Eigenvalues --- 0.35686 0.35942 0.35966 0.36382 0.36745 Eigenvalues --- 0.39742 0.40203 0.40916 0.41743 0.42325 Eigenvalues --- 0.42868 0.44057 0.45368 0.45676 0.46570 Eigenvalues --- 0.46732 0.46813 0.47433 0.47541 0.47781 Eigenvalues --- 0.47988 0.48328 0.49183 0.51142 0.51703 Eigenvalues --- 0.52214 0.53629 0.54300 0.56067 0.59235 Eigenvalues --- 0.62976 0.67534 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.63193068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90184371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.027759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391330 9.345237 -0.041478 4 8 0 1.083780 8.428253 4.480559 5 7 0 1.110904 11.214543 5.090711 6 7 0 2.125524 10.941221 5.939062 7 7 0 2.681284 12.651149 4.565564 8 7 0 -0.489326 7.380105 6.492309 9 7 0 3.766283 4.199789 11.972320 10 6 0 3.039742 11.827500 5.584277 11 6 0 1.459770 12.231652 4.281604 12 6 0 -0.109699 10.439044 5.114162 13 6 0 -0.053194 9.196324 4.182570 14 6 0 -1.352527 8.344516 4.379679 15 6 0 -1.369745 7.119391 3.455924 16 6 0 -1.475307 7.895681 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681840 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110579 6.362885 10.063664 22 6 0 0.820026 5.787033 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265923 5.345693 9.012287 25 6 0 1.325498 5.920952 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974628 28 6 0 1.303022 9.709454 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779368 10.860556 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997285 11.884485 6.084744 33 1 0 0.801806 12.632159 3.523081 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070017 8.960871 37 1 0 -1.020676 6.776265 10.485667 38 1 0 0.630839 5.739751 11.979821 39 1 0 3.190885 4.948683 8.607844 40 1 0 1.514004 5.969817 7.105386 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462291 10.806133 -0.986515 43 1 0 -1.565892 11.471804 0.357050 44 1 0 -0.941704 11.087871 4.836169 45 1 0 -0.251745 10.115182 6.146549 46 1 0 -0.490043 6.497025 3.635563 47 1 0 -2.265123 6.519466 3.637553 48 1 0 -1.371474 7.427377 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447015 3.884225 5.610095 2.852444 0.000000 6 N 5.938701 5.186195 6.195537 3.086660 1.350503 7 N 7.633027 5.326152 5.677849 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699490 13.141442 9.011227 10.179114 10 C 7.218945 5.844677 6.183137 4.074170 2.083204 11 C 6.596125 4.018627 5.280931 3.827113 1.345686 12 C 4.088700 3.015388 5.833711 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233802 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358970 8.775470 4.072177 5.347671 19 C 8.188864 11.582969 12.242064 7.976605 9.179394 20 C 3.982864 7.642705 9.471929 4.748865 6.060384 21 C 4.699270 8.734472 10.829029 6.071515 7.054139 22 C 6.073827 9.959786 11.624423 6.958450 7.964913 23 C 6.764675 10.225737 11.204117 6.763245 8.012186 24 C 6.297186 9.316361 9.898623 5.606799 7.152358 25 C 4.981853 7.997026 8.962257 4.468928 6.128798 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595401 4.078187 1.344839 4.035988 4.683680 29 C 7.844067 3.617362 2.352956 4.949733 5.155930 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919653 6.823304 4.796609 3.125399 33 H 6.777017 3.412370 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292978 6.231552 3.357358 4.114144 36 H 2.448617 7.257322 10.605957 6.040882 6.851082 37 H 4.423457 8.746294 11.360554 6.574125 7.303937 38 H 6.770109 10.822131 12.673220 7.979482 8.812698 39 H 7.122449 9.755100 9.735489 5.794979 7.480478 40 H 4.926403 7.377016 7.952411 3.621977 5.632811 41 H 6.561007 4.513734 2.589559 2.251151 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125371 43 H 7.374188 2.555517 4.510069 5.769515 5.444168 44 H 4.150767 2.316427 6.159329 3.361936 2.072205 45 H 3.497298 3.846043 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630699 5.189939 47 H 3.463533 4.388895 6.572884 3.945793 5.962632 48 H 4.611345 3.467519 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194520 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356846 2.087248 12 C 2.434926 3.603325 3.376465 10.049173 3.473873 13 C 3.297991 4.422654 2.970481 10.011692 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172182 10.364934 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760532 7.354308 18 C 5.252827 7.378639 1.378670 6.862467 6.560367 19 C 8.261216 10.413675 6.486658 1.163213 9.127026 20 C 5.643479 7.883083 2.462904 5.393122 6.869678 21 C 6.555430 8.807148 3.732662 4.832392 7.736372 22 C 7.280700 9.532494 4.877859 3.510305 8.355125 23 C 7.207145 9.422957 5.089863 2.592214 8.191090 24 C 6.385480 8.562450 4.252120 3.510837 7.373186 25 C 5.552379 7.754978 2.871218 4.833496 6.672478 26 C 4.023525 4.382584 4.427012 11.345339 4.659438 27 C 4.397584 4.502676 5.181883 11.508992 4.787746 28 C 5.483281 5.080321 6.531367 12.821914 5.635127 29 C 6.175892 5.530417 7.208054 13.915187 6.306062 30 C 5.916257 5.428605 6.690524 13.790190 6.208620 31 C 4.909041 4.873732 5.365996 12.571948 5.434543 32 H 2.101061 2.151171 6.370653 9.683567 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057380 1.907184 8.163212 4.410036 35 H 5.086770 6.131262 3.322082 10.947799 6.144497 36 H 6.908763 8.932601 3.350793 7.717427 8.207882 37 H 6.922214 9.125041 4.073557 5.635898 8.125613 38 H 8.110496 10.341322 5.835951 3.493214 9.152403 39 H 6.645894 8.713650 4.891959 3.494514 7.515513 40 H 5.142872 7.242474 2.525492 5.647372 6.241322 41 H 4.189019 4.576921 4.923687 10.699240 4.595907 42 H 7.123778 6.257284 8.281066 14.916151 7.131742 43 H 6.713191 6.094338 7.452677 14.704721 6.975836 44 H 3.262785 3.955136 4.085948 10.978865 4.118085 45 H 2.525233 4.187278 2.767064 9.223667 3.752608 46 H 5.647847 6.985374 2.990122 9.638212 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752841 48 H 6.086693 6.954837 4.179219 11.326922 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681097 4.387805 4.270113 3.670762 4.346680 19 C 10.394369 8.972018 8.927987 8.919926 9.263363 20 C 7.400315 5.369023 5.282777 4.933532 5.478278 21 C 8.386933 6.411914 6.528318 6.146298 6.769049 22 C 9.269081 7.492024 7.594900 7.344596 7.885181 23 C 9.275478 7.683391 7.628971 7.543356 7.934261 24 C 8.393192 6.839677 6.597865 6.599028 6.872936 25 C 7.414696 5.641187 5.342655 5.237057 5.562504 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534616 3.622773 3.664302 28 C 4.416435 4.729812 3.809708 4.770106 4.655264 29 C 4.715297 5.090117 4.354551 5.125931 5.093403 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925433 34 H 4.414291 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877009 4.951738 5.671653 37 H 8.625790 6.564975 6.820684 6.312893 7.046763 38 H 10.104180 8.352786 8.556455 8.275307 8.863553 39 H 8.646083 7.296831 6.938988 7.074720 7.214818 40 H 6.869299 5.155131 4.627020 4.613640 4.791253 41 H 4.047373 3.828739 2.726234 3.862667 3.817594 42 H 5.547986 6.138419 5.438442 6.176501 6.056706 43 H 5.013395 5.081064 4.701135 5.099706 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179013 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882956 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853599 8.745243 29 C 6.579275 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224461 7.967937 12.730874 9.097430 31 C 4.534346 6.862831 6.616152 11.491682 7.770011 32 H 6.777549 7.956501 7.074028 8.928413 7.173691 33 H 5.731543 7.623354 7.225607 11.307122 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592438 2.152616 41 H 4.888031 7.130783 6.269194 9.752747 6.897545 42 H 7.643360 10.059197 9.629630 13.924171 10.616586 43 H 6.521824 8.787497 8.671944 13.627233 9.876279 44 H 3.379886 5.139698 5.008908 9.885338 6.130774 45 H 2.556636 3.927249 3.540251 8.132817 4.485819 46 H 2.766988 4.796136 4.187583 8.573778 5.083938 47 H 2.690421 4.482091 4.395356 9.435865 5.582049 48 H 3.436362 5.706846 5.403190 10.241512 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031113 7.922390 6.712239 27 C 8.698121 9.605307 9.359045 8.136728 7.052731 28 C 10.081370 10.988525 10.717453 9.472951 8.413586 29 C 10.846739 11.853573 11.708559 10.518362 9.377563 30 C 10.332330 11.439321 11.457320 10.361676 9.131640 31 C 8.978982 10.109977 10.189791 9.146828 7.884954 32 H 7.949491 8.401460 8.133957 7.370476 6.859925 33 H 9.105793 10.072975 10.137829 9.239459 8.180861 34 H 5.103132 5.998764 5.846268 4.729818 3.535620 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247584 9.040140 8.662783 7.388700 6.406029 42 H 11.923804 12.919533 12.745442 11.534537 10.415734 43 H 11.065141 12.224330 12.325075 11.274980 10.012227 44 H 7.095278 8.254010 8.567311 7.791113 6.554743 45 H 5.426181 6.526808 6.825716 6.107301 4.917468 46 H 6.440689 7.428280 7.307522 6.150616 4.920043 47 H 6.779490 7.936285 8.091808 7.127123 5.814765 48 H 7.831951 8.934988 8.935003 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616182 6.435984 7.197653 7.207272 33 H 3.174599 3.708360 4.122244 4.110018 3.623806 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340725 9.143869 10.514493 11.166441 10.527541 38 H 10.055674 10.629303 12.014889 12.850673 12.390311 39 H 8.144530 8.173835 9.455337 10.592923 10.578240 40 H 5.893343 6.117176 7.455027 8.467683 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041090 4.991170 0.000000 35 H 2.835413 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761238 8.544461 5.215893 5.207856 37 H 9.150464 8.404877 9.278498 5.631483 6.818171 38 H 11.044731 9.156562 10.911048 7.022250 8.942663 39 H 9.441059 7.424397 9.518315 5.019090 8.084062 40 H 7.126743 6.495513 7.597825 2.752045 5.630494 41 H 3.369655 5.280530 4.270746 3.172618 4.523839 42 H 3.390749 7.978830 4.877100 6.933498 6.066687 43 H 2.136509 7.995357 4.120215 6.556890 4.579167 44 H 2.813191 5.156272 2.673733 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558548 3.022970 46 H 4.246879 7.426932 6.270677 2.645811 3.063032 47 H 4.426060 8.601739 6.839896 3.874000 2.512152 48 H 3.062201 7.887415 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804048 10.085861 7.324201 5.425712 42 H 11.096141 12.249489 13.922016 11.567484 9.485511 43 H 9.734762 11.177398 13.144234 11.543555 9.235674 44 H 6.030596 7.107250 9.061294 8.306230 6.113454 45 H 4.832624 5.528794 7.345094 6.678502 4.606657 46 H 5.807054 6.876298 8.453194 6.377317 4.041513 47 H 5.372199 6.965002 8.864987 7.545805 5.158467 48 H 6.702992 8.111927 9.924020 8.087212 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996184 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494508 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869957 5.981327 4.904941 4.824721 48 H 3.557340 5.128177 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660308645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000022 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000069 0.000000747 0.000000302 2 9 0.000000271 0.000001123 0.000000648 3 9 -0.000000466 0.000000346 -0.000000124 4 8 -0.000000156 0.000000017 -0.000000269 5 7 0.000000836 0.000000005 0.000000249 6 7 0.000000802 -0.000000663 0.000000262 7 7 0.000000872 -0.000000471 0.000000219 8 7 -0.000000285 0.000000133 -0.000000034 9 7 -0.000000416 -0.000002059 -0.000001157 10 6 0.000000901 -0.000000934 0.000000312 11 6 0.000000878 -0.000000087 0.000000520 12 6 0.000000532 0.000000096 0.000000370 13 6 0.000000080 0.000000421 0.000000152 14 6 -0.000000199 0.000000626 0.000000198 15 6 -0.000000642 0.000000785 -0.000000009 16 6 -0.000000081 0.000000381 0.000000075 17 6 0.000000041 0.000000330 0.000000061 18 6 -0.000000111 -0.000000155 -0.000000058 19 6 -0.000000368 -0.000001725 -0.000000978 20 6 -0.000000198 -0.000000449 -0.000000313 21 6 -0.000000016 -0.000000650 -0.000000358 22 6 -0.000000003 -0.000001057 -0.000000555 23 6 -0.000000375 -0.000001264 -0.000000753 24 6 -0.000000514 -0.000001142 -0.000000771 25 6 -0.000000363 -0.000000760 -0.000000508 26 6 0.000000041 0.000000496 0.000000263 27 6 -0.000000227 0.000000346 0.000000019 28 6 -0.000000277 0.000000511 0.000000113 29 6 -0.000000112 0.000000911 0.000000324 30 6 0.000000081 0.000001100 0.000000507 31 6 0.000000136 0.000000927 0.000000460 32 1 0.000001077 -0.000001131 0.000000115 33 1 0.000000968 0.000000169 0.000000687 34 1 -0.000000209 -0.000000167 -0.000000063 35 1 -0.000000038 0.000000949 0.000000408 36 1 0.000000044 0.000000284 0.000000169 37 1 0.000000125 -0.000000431 -0.000000117 38 1 0.000000036 -0.000001165 -0.000000507 39 1 -0.000000631 -0.000001348 -0.000000945 40 1 -0.000000534 -0.000000627 -0.000000577 41 1 -0.000000334 0.000000045 -0.000000175 42 1 -0.000000159 0.000001036 0.000000374 43 1 0.000000193 0.000001392 0.000000732 44 1 0.000000658 0.000000452 0.000000576 45 1 0.000000535 0.000000079 0.000000366 46 1 -0.000000815 0.000000547 -0.000000242 47 1 -0.000000810 0.000001029 -0.000000014 48 1 -0.000000698 0.000001001 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 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 0.000000180 RMS 0.000000039 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= 1.27D-11 DEPred=-1.03D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00400 0.00486 Eigenvalues --- 0.00801 0.00945 0.01211 0.01398 0.01624 Eigenvalues --- 0.01796 0.01915 0.02043 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02397 Eigenvalues --- 0.02484 0.02498 0.03109 0.04619 0.04627 Eigenvalues --- 0.04901 0.05097 0.05418 0.05539 0.05581 Eigenvalues --- 0.05737 0.05993 0.06547 0.06700 0.07058 Eigenvalues --- 0.07425 0.08524 0.08560 0.09822 0.12588 Eigenvalues --- 0.14908 0.15539 0.15816 0.15875 0.15954 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16097 0.16152 0.16859 0.18420 Eigenvalues --- 0.18844 0.19300 0.20669 0.22019 0.22119 Eigenvalues --- 0.22429 0.22918 0.23105 0.23351 0.23854 Eigenvalues --- 0.24053 0.24627 0.24736 0.24866 0.24963 Eigenvalues --- 0.25074 0.25135 0.25799 0.26000 0.26845 Eigenvalues --- 0.27442 0.29122 0.29417 0.29490 0.31061 Eigenvalues --- 0.32323 0.33475 0.34438 0.34492 0.34530 Eigenvalues --- 0.34611 0.34706 0.34814 0.35187 0.35330 Eigenvalues --- 0.35414 0.35462 0.35467 0.35492 0.35536 Eigenvalues --- 0.35688 0.35930 0.35965 0.36380 0.36753 Eigenvalues --- 0.39743 0.40224 0.40904 0.41742 0.42330 Eigenvalues --- 0.42880 0.44097 0.45367 0.45732 0.46566 Eigenvalues --- 0.46764 0.46815 0.47458 0.47537 0.47801 Eigenvalues --- 0.47990 0.48320 0.49200 0.51123 0.51679 Eigenvalues --- 0.52250 0.53632 0.54290 0.56051 0.59251 Eigenvalues --- 0.62964 0.67558 1.25884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.43203647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88777609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 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0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54389 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59163 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63010 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 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1.34383 0.00000 0.00000 -0.00000 -0.00000 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86769 0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86931 -0.00000 0.00000 -0.00003 -0.00003 2.86928 D74 -0.27337 -0.00000 0.00000 -0.00003 -0.00003 -0.27340 D75 -0.28804 -0.00000 0.00000 -0.00003 -0.00003 -0.28806 D76 2.85247 -0.00000 0.00000 -0.00003 -0.00003 2.85244 D77 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 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0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.046190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391342 9.345249 -0.041472 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110897 11.214546 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565566 8 7 0 -0.489326 7.380097 6.492306 9 7 0 3.766275 4.199777 11.972321 10 6 0 3.039734 11.827514 5.584263 11 6 0 1.459744 12.231670 4.281613 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265904 5.345652 9.012282 25 6 0 1.325481 5.920914 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709461 0.659615 29 6 0 0.339179 10.493157 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084720 33 1 0 0.801768 12.632181 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020646 6.776328 10.485672 38 1 0 0.630866 5.739809 11.979829 39 1 0 3.190852 4.948612 8.607836 40 1 0 1.513974 5.969752 7.105378 41 1 0 1.960996 8.672038 2.421739 42 1 0 0.462301 10.806141 -0.986511 43 1 0 -1.565888 11.471804 0.357051 44 1 0 -0.941710 11.087860 4.836176 45 1 0 -0.251741 10.115173 6.146553 46 1 0 -0.490035 6.497020 3.635561 47 1 0 -2.265115 6.519458 3.637547 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246567 4.795765 0.000000 5 N 5.447007 3.884221 5.610089 2.852449 0.000000 6 N 5.938703 5.186190 6.195513 3.086656 1.350503 7 N 7.633017 5.326139 5.677850 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218944 5.844667 6.183117 4.074175 2.083204 11 C 6.596111 4.018616 5.280943 3.827130 1.345686 12 C 4.088690 3.015390 5.833710 2.422628 1.446312 13 C 4.036801 2.886239 4.882668 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715545 3.808651 5.597494 2.963575 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927554 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582970 12.242066 7.976607 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624415 6.958441 7.964897 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316371 9.898635 5.606812 7.152391 25 C 4.981851 7.997036 8.962269 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844066 3.617362 2.352956 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823274 4.796611 3.125399 33 H 6.776995 3.412358 5.102634 4.320797 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249768 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851073 37 H 4.423458 8.746272 11.360536 6.574105 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735510 5.795001 7.480530 40 H 4.926400 7.377037 7.952434 3.622009 5.632870 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877528 4.504718 2.597788 5.994118 6.125364 43 H 7.374185 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316431 6.159332 3.361936 2.072204 45 H 3.497290 3.846049 6.772762 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882063 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194538 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376463 10.049172 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172181 10.364932 6.792625 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038618 8.044446 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191114 24 C 6.385522 8.562503 4.252122 3.510837 7.373240 25 C 5.552422 7.755028 2.871222 4.833496 6.672531 26 C 4.023512 4.382583 4.427012 11.345340 4.659427 27 C 4.397565 4.502678 5.181884 11.508993 4.787732 28 C 5.483259 5.080318 6.531368 12.821916 5.635108 29 C 6.175872 5.530407 7.208054 13.915188 6.306041 30 C 5.916241 5.428592 6.690524 13.790192 6.208602 31 C 4.909030 4.873723 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717424 8.207883 37 H 6.922179 9.124996 4.073551 5.635899 8.125576 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645956 8.713730 4.891963 3.494513 7.515592 40 H 5.142941 7.242554 2.525498 5.647372 6.241403 41 H 4.188999 4.576930 4.923688 10.699242 4.595896 42 H 7.123757 6.257273 8.281067 14.916153 7.131720 43 H 6.713177 6.094321 7.452678 14.704722 6.975818 44 H 3.262787 3.955132 4.085942 10.978861 4.118085 45 H 2.525238 4.187278 2.767062 9.223662 3.752611 46 H 5.647844 6.985385 2.990119 9.638209 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752844 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817712 3.915581 4.672535 18 C 6.681096 4.387798 4.270111 3.670762 4.346681 19 C 10.394386 8.972017 8.927987 8.919925 9.263361 20 C 7.400320 5.369017 5.282776 4.933532 5.478278 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492004 7.594889 7.344592 7.885184 23 C 9.275491 7.683389 7.628971 7.543355 7.934259 24 C 8.393233 6.839693 6.597876 6.599031 6.872930 25 C 7.414736 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664305 28 C 4.416443 4.729811 3.809707 4.770107 4.655267 29 C 4.715298 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127944 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877004 4.951738 5.671659 37 H 8.625742 6.564934 6.820661 6.312886 7.046769 38 H 10.104149 8.352756 8.556439 8.275302 8.863558 39 H 8.646148 7.296860 6.939007 7.074724 7.214809 40 H 6.869367 5.155168 4.627046 4.613647 4.791240 41 H 4.047390 3.828737 2.726233 3.862668 3.817597 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777558 7.956509 7.074042 8.928449 7.173712 33 H 5.731540 7.623336 7.225602 11.307136 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130782 6.269194 9.752749 6.897545 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671943 13.627234 9.876278 44 H 3.379877 5.139679 5.008895 9.885333 6.130763 45 H 2.556636 3.927238 3.540243 8.132812 4.485811 46 H 2.766988 4.796141 4.187585 8.573775 5.083938 47 H 2.690422 4.482100 4.395359 9.435862 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077336 9.031114 7.922401 6.712252 27 C 8.698110 9.605298 9.359046 8.136740 7.052744 28 C 10.081360 10.988516 10.717453 9.472962 8.413598 29 C 10.846729 11.853564 11.708560 10.518373 9.377574 30 C 10.332318 11.439311 11.457320 10.361686 9.131651 31 C 8.978970 10.109967 10.189791 9.146838 7.884966 32 H 7.949484 8.401460 8.133989 7.370539 6.859984 33 H 9.105766 10.072956 10.137839 9.239496 8.180897 34 H 5.103121 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040131 8.662784 7.388713 6.406043 42 H 11.923793 12.919524 12.745443 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012238 44 H 7.095248 8.253985 8.567304 7.791124 6.554755 45 H 5.426153 6.526785 6.825710 6.107313 4.917483 46 H 6.440693 7.428283 7.307519 6.150608 4.920034 47 H 6.779500 7.936292 8.091806 7.127112 5.814754 48 H 7.831953 8.934990 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197627 7.207250 33 H 3.174616 3.708389 4.122272 4.110038 3.623813 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002129 5.059903 4.106817 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514473 11.166421 10.527520 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144550 8.173857 9.455357 10.592943 10.578260 40 H 5.893367 6.117201 7.455051 8.467705 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761245 8.544438 5.215891 5.207856 37 H 9.150442 8.404845 9.278446 5.631465 6.818162 38 H 11.044715 9.156544 10.911013 7.022238 8.942658 39 H 9.441078 7.424487 9.518375 5.019109 8.084068 40 H 7.126765 6.495600 7.597887 2.752076 5.630501 41 H 3.369655 5.280512 4.270778 3.172617 4.523839 42 H 3.390749 7.978800 4.877118 6.933497 6.066687 43 H 2.136509 7.995335 4.120214 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644923 2.556435 45 H 4.109458 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426934 6.270694 2.645808 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804029 10.085846 7.324224 5.425740 42 H 11.096140 12.249469 13.922000 11.567503 9.485533 43 H 9.734759 11.177377 13.144218 11.543573 9.235694 44 H 6.030576 7.107204 9.061259 8.306254 6.113484 45 H 4.832612 5.528748 7.345061 6.678527 4.606692 46 H 5.807060 6.876306 8.453200 6.377305 4.041496 47 H 5.372209 6.965020 8.865000 7.545788 5.158444 48 H 6.702997 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904937 4.824723 48 H 3.557343 5.128181 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659016881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000020 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3508 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2464 2217. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000053 0.000000696 0.000000376 2 9 0.000000378 0.000001083 0.000000680 3 9 -0.000000425 0.000000319 -0.000000141 4 8 -0.000000126 -0.000000112 -0.000000058 5 7 0.000000659 -0.000000275 0.000000473 6 7 0.000000663 -0.000000478 0.000000086 7 7 0.000001267 -0.000000492 0.000000438 8 7 -0.000000163 0.000000030 -0.000000182 9 7 -0.000000381 -0.000002089 -0.000001124 10 6 0.000000941 -0.000000769 0.000000199 11 6 0.000000849 -0.000000237 0.000000505 12 6 0.000000555 0.000000230 0.000000354 13 6 0.000000006 0.000000340 0.000000163 14 6 -0.000000188 0.000000613 0.000000165 15 6 -0.000000658 0.000000868 -0.000000020 16 6 -0.000000139 0.000000513 0.000000184 17 6 -0.000000108 0.000000282 0.000000108 18 6 -0.000000148 0.000000028 -0.000000103 19 6 -0.000000589 -0.000001559 -0.000001180 20 6 -0.000000182 -0.000000490 -0.000000365 21 6 -0.000000037 -0.000000658 -0.000000208 22 6 0.000000020 -0.000001127 -0.000000560 23 6 -0.000000185 -0.000001378 -0.000000668 24 6 -0.000000453 -0.000001141 -0.000000591 25 6 -0.000000360 -0.000000740 -0.000000585 26 6 -0.000000056 0.000000539 0.000000183 27 6 -0.000000214 0.000000325 0.000000031 28 6 -0.000000297 0.000000546 0.000000074 29 6 -0.000000100 0.000000896 0.000000307 30 6 0.000000064 0.000001092 0.000000578 31 6 0.000000070 0.000000915 0.000000485 32 1 0.000001015 -0.000001139 0.000000090 33 1 0.000000900 0.000000230 0.000000572 34 1 -0.000000153 -0.000000140 -0.000000161 35 1 -0.000000030 0.000000955 0.000000384 36 1 0.000000003 0.000000276 0.000000132 37 1 0.000000114 -0.000000479 -0.000000124 38 1 -0.000000005 -0.000001180 -0.000000533 39 1 -0.000000638 -0.000001298 -0.000000971 40 1 -0.000000507 -0.000000584 -0.000000585 41 1 -0.000000352 0.000000050 -0.000000181 42 1 -0.000000161 0.000001043 0.000000358 43 1 0.000000198 0.000001394 0.000000725 44 1 0.000000640 0.000000483 0.000000600 45 1 0.000000533 0.000000047 0.000000310 46 1 -0.000000794 0.000000539 -0.000000229 47 1 -0.000000790 0.000001045 -0.000000010 48 1 -0.000000692 0.000000987 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000049 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -2.86D-11 DEPred=-9.05D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00400 0.00520 Eigenvalues --- 0.00794 0.00939 0.01185 0.01411 0.01623 Eigenvalues --- 0.01797 0.01915 0.02040 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02169 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02220 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02395 Eigenvalues --- 0.02485 0.02498 0.03100 0.04613 0.04628 Eigenvalues --- 0.04863 0.05094 0.05427 0.05539 0.05579 Eigenvalues --- 0.05763 0.05975 0.06536 0.06702 0.07066 Eigenvalues --- 0.07425 0.08530 0.08563 0.09808 0.12594 Eigenvalues --- 0.14931 0.15537 0.15805 0.15854 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16020 0.16097 0.16155 0.16870 0.18327 Eigenvalues --- 0.18833 0.19305 0.20636 0.22003 0.22074 Eigenvalues --- 0.22368 0.22917 0.23095 0.23362 0.23861 Eigenvalues --- 0.24052 0.24608 0.24734 0.24863 0.24964 Eigenvalues --- 0.25073 0.25141 0.25802 0.26003 0.26806 Eigenvalues --- 0.27436 0.29162 0.29412 0.29481 0.31077 Eigenvalues --- 0.32333 0.33482 0.34423 0.34488 0.34527 Eigenvalues --- 0.34587 0.34706 0.34813 0.35196 0.35330 Eigenvalues --- 0.35414 0.35461 0.35466 0.35492 0.35542 Eigenvalues --- 0.35687 0.35949 0.35965 0.36371 0.36749 Eigenvalues --- 0.39734 0.40220 0.40809 0.41737 0.42330 Eigenvalues --- 0.42871 0.44055 0.45364 0.45753 0.46571 Eigenvalues --- 0.46735 0.46813 0.47455 0.47539 0.47798 Eigenvalues --- 0.47988 0.48329 0.49193 0.51053 0.51658 Eigenvalues --- 0.52202 0.53625 0.54272 0.56062 0.59241 Eigenvalues --- 0.63018 0.67528 1.25840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.55919773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90009642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 -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 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.910200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391325 9.345229 -0.041481 4 8 0 1.083779 8.428255 4.480559 5 7 0 1.110907 11.214543 5.090710 6 7 0 2.125523 10.941222 5.939066 7 7 0 2.681294 12.651140 4.565562 8 7 0 -0.489326 7.380109 6.492310 9 7 0 3.766285 4.199792 11.972320 10 6 0 3.039745 11.827496 5.584280 11 6 0 1.459781 12.231646 4.281598 12 6 0 -0.109698 10.439048 5.114161 13 6 0 -0.053195 9.196326 4.182570 14 6 0 -1.352528 8.344519 4.379681 15 6 0 -1.369748 7.119394 3.455926 16 6 0 -1.475308 7.895684 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864029 7.030405 7.772168 19 6 0 2.981167 4.681842 11.262192 20 6 0 0.123640 6.433673 8.681929 21 6 0 -0.110587 6.362869 10.063662 22 6 0 0.820019 5.787017 10.912852 23 6 0 2.016335 5.273699 10.389926 24 6 0 2.265932 5.345712 9.012289 25 6 0 1.325506 5.920970 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974627 28 6 0 1.303018 9.709449 0.659608 29 6 0 0.339168 10.493148 0.044162 30 6 0 -0.779370 10.860555 0.785694 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997286 11.884481 6.084752 33 1 0 0.801821 12.632150 3.523070 34 1 0 0.898478 7.980582 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020691 6.776234 10.485664 38 1 0 0.630826 5.739722 11.979817 39 1 0 3.190900 4.948715 8.607848 40 1 0 1.514018 5.969848 7.105391 41 1 0 1.960985 8.672029 2.421733 42 1 0 0.462287 10.806128 -0.986518 43 1 0 -1.565894 11.471804 0.357048 44 1 0 -0.941701 11.087876 4.836166 45 1 0 -0.251745 10.115187 6.146548 46 1 0 -0.490047 6.497028 3.635564 47 1 0 -2.265127 6.519470 3.637556 48 1 0 -1.371478 7.427380 2.407528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447019 3.884227 5.610097 2.852441 0.000000 6 N 5.938701 5.186196 6.195546 3.086661 1.350503 7 N 7.633031 5.326156 5.677849 4.515755 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384988 9 N 9.349224 12.699491 13.141440 9.011227 10.179112 10 C 7.218947 5.844680 6.183146 4.074168 2.083204 11 C 6.596131 4.018630 5.280927 3.827106 1.345686 12 C 4.088705 3.015387 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715536 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347673 19 C 8.188863 11.582969 12.242063 7.976605 9.179392 20 C 3.982864 7.642707 9.471929 4.748866 6.060385 21 C 4.699270 8.734479 10.829033 6.071521 7.054151 22 C 6.073826 9.959792 11.624427 6.958455 7.964923 23 C 6.764675 10.225738 11.204116 6.763245 8.012185 24 C 6.297187 9.316357 9.898617 5.606793 7.152346 25 C 4.981854 7.997022 8.962251 4.468922 6.128784 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666045 28 C 7.595401 4.078187 1.344839 4.035988 4.683682 29 C 7.844067 3.617362 2.352956 4.949733 5.155932 30 C 6.931797 2.343703 3.610226 4.799942 4.715042 31 C 5.611427 1.354431 4.068847 3.688101 3.682631 32 H 8.006674 6.919656 6.823316 4.796608 3.125399 33 H 6.777025 3.412373 5.102587 4.320766 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249758 35 H 2.845821 2.292979 6.231552 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851087 37 H 4.423457 8.746306 11.360562 6.574135 7.303960 38 H 6.770108 10.822140 12.673226 7.979489 8.812715 39 H 7.122450 9.755093 9.735479 5.794969 7.480457 40 H 4.926405 7.377008 7.952399 3.621962 5.632785 41 H 6.561006 4.513734 2.589559 2.251151 3.782915 42 H 8.877529 4.504718 2.597788 5.994119 6.125374 43 H 7.374190 2.555517 4.510069 5.769515 5.444171 44 H 4.150774 2.316426 6.159328 3.361936 2.072206 45 H 3.497302 3.846041 6.772766 2.721192 2.044554 46 H 4.208509 4.651707 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572882 3.945794 5.962631 48 H 4.611343 3.467518 4.882057 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452532 6.445849 0.000000 9 N 9.194516 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749619 9.975810 0.000000 11 C 2.203544 1.322387 5.676590 11.356841 2.087248 12 C 2.434925 3.603325 3.376466 10.049174 3.473873 13 C 3.297993 4.422653 2.970481 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743629 6.945679 3.172183 10.364935 6.792625 16 C 4.717825 6.437464 1.305063 8.894103 5.991319 17 C 6.038615 8.044455 2.306737 7.760532 7.354309 18 C 5.252825 7.378638 1.378670 6.862467 6.560365 19 C 8.261212 10.413668 6.486658 1.163213 9.127019 20 C 5.643476 7.883081 2.462904 5.393121 6.869674 21 C 6.555440 8.807160 3.732663 4.832392 7.736382 22 C 7.280708 9.532504 4.877860 3.510305 8.355133 23 C 7.207141 9.422952 5.089863 2.592214 8.191084 24 C 6.385464 8.562429 4.252119 3.510836 7.373165 25 C 5.552362 7.754958 2.871217 4.833495 6.672458 26 C 4.023530 4.382584 4.427012 11.345339 4.659441 27 C 4.397591 4.502675 5.181882 11.508991 4.787752 28 C 5.483289 5.080322 6.531366 12.821913 5.635135 29 C 6.175900 5.530420 7.208053 13.915186 6.306070 30 C 5.916262 5.428609 6.690524 13.790190 6.208627 31 C 4.909045 4.873735 5.365997 12.571948 5.434548 32 H 2.101061 2.151172 6.370649 9.683557 1.081944 33 H 3.232408 2.149318 6.169877 12.299696 3.147119 34 H 3.262192 5.057374 1.907183 8.163212 4.410033 35 H 5.086770 6.131264 3.322081 10.947799 6.144498 36 H 6.908764 8.932606 3.350793 7.717428 8.207883 37 H 6.922235 9.125066 4.073559 5.635897 8.125635 38 H 8.110512 10.341340 5.835953 3.493214 9.152420 39 H 6.645868 8.713617 4.891957 3.494514 7.515480 40 H 5.142841 7.242440 2.525489 5.647371 6.241287 41 H 4.189027 4.576918 4.923686 10.699239 4.595912 42 H 7.123786 6.257288 8.281066 14.916151 7.131751 43 H 6.713196 6.094343 7.452678 14.704721 6.975843 44 H 3.262784 3.955138 4.085951 10.978867 4.118085 45 H 2.525230 4.187278 2.767065 9.223669 3.752607 46 H 5.647849 6.985371 2.990122 9.638213 6.683624 47 H 6.642789 7.932569 3.470416 10.546427 7.752841 48 H 6.086696 6.954836 4.179219 11.326923 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789579 4.817718 3.915581 4.672528 18 C 6.681098 4.387808 4.270115 3.670762 4.346679 19 C 10.394365 8.972020 8.927987 8.919926 9.263364 20 C 7.400315 5.369026 5.282778 4.933533 5.478278 21 C 8.386946 6.411926 6.528324 6.146300 6.769047 22 C 9.269092 7.492035 7.594905 7.344597 7.885180 23 C 9.275475 7.683393 7.628972 7.543356 7.934261 24 C 8.393176 6.839670 6.597861 6.599028 6.872939 25 C 7.414680 5.641179 5.342650 5.237056 5.562507 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534616 3.622772 3.664300 28 C 4.416431 4.729812 3.809708 4.770105 4.655262 29 C 4.715296 5.090117 4.354551 5.125930 5.093402 30 C 4.372074 4.400200 3.851722 4.424442 4.634110 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601511 4.874298 5.925428 34 H 4.414286 2.665913 1.923667 2.470373 3.065771 35 H 4.906064 2.736169 2.168898 1.093365 2.154236 36 H 8.131699 5.747497 5.877010 4.951738 5.671651 37 H 8.625815 6.564995 6.820695 6.312897 7.046759 38 H 10.104198 8.352801 8.556463 8.275309 8.863550 39 H 8.646056 7.296818 6.938979 7.074717 7.214822 40 H 6.869269 5.155114 4.627008 4.613637 4.791259 41 H 4.047366 3.828740 2.726234 3.862666 3.817592 42 H 5.547985 6.138420 5.438442 6.176501 6.056704 43 H 5.013397 5.081064 4.701135 5.099706 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179013 46 H 6.091390 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717696 1.403234 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550270 10.519517 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745243 29 C 6.579275 8.992568 8.553382 12.907193 9.546560 30 C 5.875450 8.224462 7.967938 12.730873 9.097430 31 C 4.534346 6.862833 6.616153 11.491682 7.770012 32 H 6.777546 7.956499 7.074024 8.928403 7.173686 33 H 5.731544 7.623362 7.225610 11.307119 8.092890 34 H 2.423350 4.173126 3.158015 7.099945 3.772027 35 H 2.119437 4.264661 4.333178 9.802832 5.702966 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643360 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787499 8.671945 13.627233 9.876281 44 H 3.379890 5.139705 5.008913 9.885341 6.130778 45 H 2.556637 3.927254 3.540255 8.132820 4.485823 46 H 2.766988 4.796133 4.187582 8.573778 5.083938 47 H 2.690420 4.482088 4.395355 9.435865 5.582048 48 H 3.436362 5.706844 5.403190 10.241512 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036406 9.077351 9.031114 7.922385 6.712234 27 C 8.698126 9.605311 9.359044 8.136723 7.052725 28 C 10.081375 10.988530 10.717452 9.472945 8.413581 29 C 10.846745 11.853578 11.708559 10.518357 9.377557 30 C 10.332336 11.439326 11.457321 10.361672 9.131635 31 C 8.978988 10.109982 10.189791 9.146824 7.884950 32 H 7.949500 8.401467 8.133949 7.370452 6.859902 33 H 9.105807 10.072986 10.137828 9.239444 8.180847 34 H 5.103137 5.998769 5.846268 4.729813 3.535614 35 H 6.804426 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040144 8.662782 7.388695 6.406023 42 H 11.923809 12.919538 12.745442 11.534532 10.415729 43 H 11.065148 12.224335 12.325076 11.274976 10.012223 44 H 7.095291 8.254022 8.567314 7.791108 6.554738 45 H 5.426196 6.526820 6.825719 6.107296 4.917461 46 H 6.440686 7.428278 7.307522 6.150620 4.920047 47 H 6.779484 7.936280 8.091808 7.127128 5.814771 48 H 7.831949 8.934987 8.935004 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627582 5.616190 6.435995 7.197664 7.207280 33 H 3.174592 3.708349 4.122232 4.110010 3.623802 34 H 3.195848 3.611658 4.996594 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340736 9.143878 10.514502 11.166451 10.527552 38 H 10.055682 10.629310 12.014896 12.850681 12.390319 39 H 8.144521 8.173826 9.455327 10.592914 10.578232 40 H 5.893331 6.117163 7.455016 8.467672 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060093 45 H 3.463043 4.490919 5.717380 6.142569 5.438081 46 H 3.324182 3.653409 4.731918 5.436427 5.219755 47 H 4.007319 4.726403 5.637003 5.956924 5.402371 48 H 2.666397 3.192199 3.926321 4.232108 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471517 0.000000 33 H 3.117133 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835414 7.123697 4.775367 3.474569 0.000000 36 H 7.861000 8.761237 8.544470 5.215894 5.207856 37 H 9.150475 8.404898 9.278524 5.631493 6.818175 38 H 11.044739 9.156578 10.911067 7.022257 8.942666 39 H 9.441051 7.424360 9.518290 5.019081 8.084060 40 H 7.126733 6.495476 7.597797 2.752030 5.630491 41 H 3.369655 5.280538 4.270734 3.172617 4.523838 42 H 3.390749 7.978842 4.877092 6.933497 6.066687 43 H 2.136509 7.995365 4.120215 6.556890 4.579168 44 H 2.813190 5.156271 2.673738 3.644926 2.556441 45 H 4.109454 4.603095 3.785201 2.558549 3.022968 46 H 4.246878 7.426933 6.270670 2.645812 3.063032 47 H 4.426060 8.601739 6.839893 3.874001 2.512152 48 H 3.062200 7.887417 5.749547 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804056 10.085867 7.324191 5.425699 42 H 11.096141 12.249499 13.922023 11.567474 9.485501 43 H 9.734764 11.177409 13.144242 11.543546 9.235665 44 H 6.030604 7.107272 9.061310 8.306219 6.113440 45 H 4.832630 5.528816 7.345111 6.678490 4.606640 46 H 5.807051 6.876293 8.453191 6.377323 4.041521 47 H 5.372195 6.964993 8.864980 7.545814 5.158478 48 H 6.702989 8.111925 9.924018 8.087215 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996184 4.538669 0.000000 45 H 4.566522 7.201935 6.089803 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766689 4.410545 47 H 4.896096 6.869955 5.981327 4.904942 4.824720 48 H 3.557339 5.128175 4.538681 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660437237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000032 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2615 2524. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000074 0.000000724 0.000000331 2 9 0.000000269 0.000001117 0.000000647 3 9 -0.000000462 0.000000354 -0.000000134 4 8 -0.000000102 0.000000001 -0.000000385 5 7 0.000000690 0.000000011 0.000000175 6 7 0.000000962 -0.000000692 0.000000397 7 7 0.000000831 -0.000000565 0.000000257 8 7 -0.000000329 0.000000148 -0.000000100 9 7 -0.000000474 -0.000002025 -0.000001210 10 6 0.000000879 -0.000000876 0.000000230 11 6 0.000000993 0.000000021 0.000000549 12 6 0.000000505 -0.000000014 0.000000335 13 6 0.000000100 0.000000500 0.000000146 14 6 -0.000000205 0.000000575 0.000000222 15 6 -0.000000634 0.000000786 0.000000008 16 6 -0.000000020 0.000000393 0.000000037 17 6 0.000000020 0.000000368 0.000000007 18 6 -0.000000121 -0.000000208 0.000000102 19 6 -0.000000137 -0.000001862 -0.000000774 20 6 -0.000000191 -0.000000444 -0.000000290 21 6 -0.000000063 -0.000000623 -0.000000461 22 6 -0.000000085 -0.000001011 -0.000000540 23 6 -0.000000441 -0.000001237 -0.000000749 24 6 -0.000000524 -0.000001121 -0.000000935 25 6 -0.000000400 -0.000000733 -0.000000516 26 6 0.000000041 0.000000489 0.000000272 27 6 -0.000000182 0.000000337 -0.000000023 28 6 -0.000000327 0.000000517 0.000000155 29 6 -0.000000093 0.000000914 0.000000321 30 6 0.000000113 0.000001088 0.000000481 31 6 0.000000087 0.000000962 0.000000456 32 1 0.000001036 -0.000001137 0.000000096 33 1 0.000000947 0.000000169 0.000000686 34 1 -0.000000250 -0.000000196 0.000000051 35 1 -0.000000033 0.000000976 0.000000401 36 1 0.000000077 0.000000278 0.000000165 37 1 0.000000147 -0.000000424 -0.000000117 38 1 0.000000049 -0.000001164 -0.000000475 39 1 -0.000000609 -0.000001373 -0.000000937 40 1 -0.000000542 -0.000000641 -0.000000575 41 1 -0.000000336 0.000000051 -0.000000173 42 1 -0.000000160 0.000001032 0.000000385 43 1 0.000000187 0.000001391 0.000000737 44 1 0.000000659 0.000000469 0.000000549 45 1 0.000000534 0.000000092 0.000000415 46 1 -0.000000817 0.000000554 -0.000000244 47 1 -0.000000815 0.000001024 -0.000000017 48 1 -0.000000699 0.000001007 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000059 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= 3.09D-11 DEPred=-1.91D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00266 0.00303 0.00400 0.00484 Eigenvalues --- 0.00801 0.00945 0.01212 0.01401 0.01625 Eigenvalues --- 0.01796 0.01917 0.02043 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02299 0.02397 Eigenvalues --- 0.02485 0.02499 0.03109 0.04620 0.04628 Eigenvalues --- 0.04905 0.05100 0.05419 0.05539 0.05581 Eigenvalues --- 0.05733 0.05994 0.06555 0.06704 0.07061 Eigenvalues --- 0.07421 0.08526 0.08560 0.09827 0.12588 Eigenvalues --- 0.14910 0.15546 0.15817 0.15868 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16101 0.16152 0.16859 0.18422 Eigenvalues --- 0.18852 0.19296 0.20704 0.22018 0.22125 Eigenvalues --- 0.22421 0.22923 0.23093 0.23352 0.23855 Eigenvalues --- 0.24045 0.24630 0.24739 0.24863 0.24961 Eigenvalues --- 0.25075 0.25132 0.25799 0.26010 0.26818 Eigenvalues --- 0.27438 0.29135 0.29417 0.29490 0.31070 Eigenvalues --- 0.32354 0.33468 0.34439 0.34492 0.34529 Eigenvalues --- 0.34607 0.34702 0.34815 0.35208 0.35331 Eigenvalues --- 0.35414 0.35458 0.35466 0.35492 0.35542 Eigenvalues --- 0.35689 0.35940 0.35965 0.36383 0.36754 Eigenvalues --- 0.39745 0.40238 0.40885 0.41736 0.42332 Eigenvalues --- 0.42882 0.44115 0.45366 0.45726 0.46564 Eigenvalues --- 0.46754 0.46815 0.47462 0.47529 0.47821 Eigenvalues --- 0.47990 0.48338 0.49189 0.51074 0.51652 Eigenvalues --- 0.52270 0.53640 0.54266 0.56045 0.59244 Eigenvalues --- 0.62994 0.67567 1.25875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.84843565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88314493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.216188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391342 9.345250 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125530 10.941222 5.939044 7 7 0 2.681254 12.651177 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199775 11.972321 10 6 0 3.039734 11.827516 5.584261 11 6 0 1.459742 12.231672 4.281614 12 6 0 -0.109700 10.439038 5.114166 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455920 16 6 0 -1.475305 7.895674 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362922 10.063668 22 6 0 0.820042 5.787067 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265902 5.345647 9.012282 25 6 0 1.325480 5.920910 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303032 9.709462 0.659615 29 6 0 0.339179 10.493158 0.044168 30 6 0 -0.779362 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884503 6.084718 33 1 0 0.801764 12.632183 3.523106 34 1 0 0.898482 7.980574 5.330079 35 1 0 -2.210874 8.979434 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020642 6.776335 10.485673 38 1 0 0.630869 5.739815 11.979830 39 1 0 3.190849 4.948604 8.607836 40 1 0 1.513971 5.969745 7.105377 41 1 0 1.960997 8.672039 2.421739 42 1 0 0.462301 10.806142 -0.986510 43 1 0 -1.565888 11.471804 0.357051 44 1 0 -0.941711 11.087859 4.836177 45 1 0 -0.251740 10.115172 6.146553 46 1 0 -0.490034 6.497020 3.635561 47 1 0 -2.265114 6.519458 3.637547 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246567 4.795765 0.000000 5 N 5.447007 3.884220 5.610089 2.852450 0.000000 6 N 5.938703 5.186189 6.195511 3.086656 1.350503 7 N 7.633017 5.326138 5.677851 4.515778 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218944 5.844666 6.183116 4.074176 2.083204 11 C 6.596110 4.018615 5.280945 3.827132 1.345686 12 C 4.088689 3.015390 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963575 5.059292 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927553 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188862 11.582970 12.242067 7.976607 9.179406 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734459 10.829019 6.071503 7.054115 22 C 6.073827 9.959775 11.624415 6.958440 7.964895 23 C 6.764674 10.225737 11.204119 6.763247 8.012196 24 C 6.297184 9.316372 9.898637 5.606813 7.152395 25 C 4.981851 7.997038 8.962271 4.468945 6.128835 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844066 3.617362 2.352956 4.949732 5.155922 30 C 6.931793 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682622 32 H 8.006679 6.919642 6.823272 4.796612 3.125399 33 H 6.776993 3.412357 5.102637 4.320799 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746269 11.360534 6.574103 7.303890 38 H 6.770110 10.822113 12.673205 7.979466 8.812666 39 H 7.122447 9.755120 9.735514 5.795004 7.480536 40 H 4.926400 7.377039 7.952437 3.622013 5.632876 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877528 4.504718 2.597788 5.994119 6.125363 43 H 7.374185 2.555516 4.510069 5.769515 5.444160 44 H 4.150746 2.316430 6.159332 3.361936 2.072204 45 H 3.497290 3.846049 6.772762 2.721188 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882063 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445866 0.000000 9 N 9.194541 11.289972 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975851 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376463 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743626 6.945687 3.172180 10.364931 6.792626 16 C 4.717834 6.437469 1.305063 8.894102 5.991329 17 C 6.038619 8.044446 2.306737 7.760530 7.354311 18 C 5.252837 7.378645 1.378670 6.862467 6.560379 19 C 8.261235 10.413705 6.486658 1.163213 9.127057 20 C 5.643491 7.883096 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207163 9.422983 5.089862 2.592214 8.191117 24 C 6.385527 8.562509 4.252122 3.510836 7.373247 25 C 5.552427 7.755034 2.871222 4.833495 6.672537 26 C 4.023511 4.382583 4.427012 11.345340 4.659427 27 C 4.397563 4.502679 5.181884 11.508994 4.787732 28 C 5.483258 5.080319 6.531368 12.821916 5.635107 29 C 6.175871 5.530407 7.208054 13.915189 6.306040 30 C 5.916240 5.428591 6.690524 13.790192 6.208601 31 C 4.909029 4.873722 5.365997 12.571949 5.434529 32 H 2.101061 2.151171 6.370671 9.683609 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262196 5.057399 1.907185 8.163214 4.410049 35 H 5.086772 6.131259 3.322081 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922175 9.124991 4.073550 5.635899 8.125572 38 H 8.110471 10.341291 5.835947 3.493214 9.152378 39 H 6.645963 8.713739 4.891963 3.494513 7.515601 40 H 5.142948 7.242563 2.525499 5.647372 6.241412 41 H 4.188998 4.576932 4.923688 10.699243 4.595896 42 H 7.123755 6.257272 8.281067 14.916154 7.131718 43 H 6.713176 6.094320 7.452678 14.704722 6.975816 44 H 3.262787 3.955132 4.085941 10.978860 4.118085 45 H 2.525238 4.187277 2.767062 9.223662 3.752611 46 H 5.647844 6.985387 2.990119 9.638208 6.683628 47 H 6.642789 7.932576 3.470414 10.546423 7.752844 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394388 8.972017 8.927988 8.919925 9.263361 20 C 7.400321 5.369017 5.282776 4.933532 5.478278 21 C 8.386908 6.411887 6.528304 6.146294 6.769054 22 C 9.269064 7.492002 7.594888 7.344592 7.885184 23 C 9.275493 7.683389 7.628971 7.543355 7.934258 24 C 8.393238 6.839695 6.597878 6.599031 6.872930 25 C 7.414741 5.641206 5.342670 5.237061 5.562497 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655268 29 C 4.715299 5.090118 4.354551 5.125932 5.093407 30 C 4.372068 4.400201 3.851722 4.424443 4.634114 31 C 3.676120 3.114037 2.564714 3.127944 3.614916 32 H 3.132223 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414309 2.665913 1.923667 2.470372 3.065768 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625737 6.564929 6.820659 6.312885 7.046770 38 H 10.104145 8.352753 8.556437 8.275302 8.863558 39 H 8.646155 7.296863 6.939010 7.074725 7.214808 40 H 6.869374 5.155173 4.627049 4.613647 4.791239 41 H 4.047392 3.828737 2.726234 3.862668 3.817597 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777559 7.956510 7.074044 8.928453 7.173715 33 H 5.731539 7.623335 7.225601 11.307138 8.092889 34 H 2.423351 4.173124 3.158014 7.099947 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379877 5.139677 5.008894 9.885333 6.130763 45 H 2.556636 3.927237 3.540243 8.132812 4.485811 46 H 2.766988 4.796141 4.187585 8.573774 5.083938 47 H 2.690422 4.482100 4.395359 9.435862 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922403 6.712253 27 C 8.698110 9.605297 9.359046 8.136742 7.052746 28 C 10.081359 10.988516 10.717454 9.472964 8.413600 29 C 10.846728 11.853564 11.708561 10.518374 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131652 31 C 8.978969 10.109966 10.189791 9.146840 7.884967 32 H 7.949484 8.401460 8.133993 7.370546 6.859991 33 H 9.105764 10.072954 10.137841 9.239500 8.180900 34 H 5.103121 5.998755 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171289 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662785 7.388715 6.406045 42 H 11.923792 12.919523 12.745444 11.534549 10.415747 43 H 11.065129 12.224319 12.325075 11.274992 10.012239 44 H 7.095246 8.253983 8.567304 7.791125 6.554757 45 H 5.426151 6.526782 6.825709 6.107315 4.917485 46 H 6.440694 7.428283 7.307519 6.150607 4.920033 47 H 6.779501 7.936293 8.091806 7.127111 5.814753 48 H 7.831953 8.934990 8.935001 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616161 6.435956 7.197625 7.207248 33 H 3.174617 3.708392 4.122275 4.110039 3.623814 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340701 9.143847 10.514471 11.166419 10.527517 38 H 10.055657 10.629287 12.014873 12.850657 12.390293 39 H 8.144552 8.173860 9.455360 10.592946 10.578262 40 H 5.893370 6.117204 7.455054 8.467708 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192204 3.926327 4.232115 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471494 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041102 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544436 5.215891 5.207856 37 H 9.150440 8.404841 9.278440 5.631464 6.818161 38 H 11.044713 9.156543 10.911009 7.022237 8.942657 39 H 9.441080 7.424497 9.518382 5.019111 8.084069 40 H 7.126767 6.495609 7.597893 2.752080 5.630502 41 H 3.369655 5.280512 4.270782 3.172617 4.523839 42 H 3.390749 7.978798 4.877120 6.933497 6.066687 43 H 2.136509 7.995333 4.120213 6.556890 4.579167 44 H 2.813196 5.156272 2.673723 3.644923 2.556435 45 H 4.109458 4.603102 3.785193 2.558544 3.022977 46 H 4.246883 7.426935 6.270695 2.645808 3.063032 47 H 4.426063 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804027 10.085846 7.324227 5.425743 42 H 11.096140 12.249467 13.921999 11.567506 9.485536 43 H 9.734759 11.177374 13.144216 11.543575 9.235696 44 H 6.030574 7.107199 9.061256 8.306257 6.113487 45 H 4.832611 5.528744 7.345057 6.678529 4.606696 46 H 5.807060 6.876306 8.453201 6.377304 4.041495 47 H 5.372210 6.965022 8.865001 7.545786 5.158441 48 H 6.702998 8.111932 9.924024 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538676 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557343 5.128182 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658522131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000034 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2396 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000086 0.000000685 0.000000412 2 9 0.000000384 0.000001076 0.000000677 3 9 -0.000000418 0.000000316 -0.000000142 4 8 -0.000000090 -0.000000126 -0.000000084 5 7 0.000000591 -0.000000296 0.000000464 6 7 0.000000698 -0.000000511 0.000000153 7 7 0.000001292 -0.000000570 0.000000517 8 7 -0.000000096 0.000000021 -0.000000200 9 7 -0.000000421 -0.000002067 -0.000001162 10 6 0.000000947 -0.000000663 0.000000091 11 6 0.000000877 -0.000000183 0.000000480 12 6 0.000000543 0.000000239 0.000000325 13 6 -0.000000019 0.000000331 0.000000170 14 6 -0.000000186 0.000000575 0.000000155 15 6 -0.000000672 0.000000893 -0.000000008 16 6 -0.000000212 0.000000527 0.000000178 17 6 -0.000000123 0.000000305 0.000000081 18 6 -0.000000161 0.000000011 -0.000000047 19 6 -0.000000409 -0.000001661 -0.000001016 20 6 -0.000000173 -0.000000489 -0.000000390 21 6 -0.000000050 -0.000000642 -0.000000253 22 6 -0.000000092 -0.000001080 -0.000000522 23 6 -0.000000242 -0.000001349 -0.000000731 24 6 -0.000000436 -0.000001130 -0.000000699 25 6 -0.000000414 -0.000000709 -0.000000591 26 6 -0.000000055 0.000000545 0.000000186 27 6 -0.000000198 0.000000315 0.000000032 28 6 -0.000000319 0.000000568 0.000000057 29 6 -0.000000087 0.000000886 0.000000317 30 6 0.000000072 0.000001084 0.000000591 31 6 0.000000047 0.000000931 0.000000469 32 1 0.000001000 -0.000001157 0.000000094 33 1 0.000000885 0.000000236 0.000000572 34 1 -0.000000155 -0.000000147 -0.000000144 35 1 -0.000000029 0.000000960 0.000000386 36 1 -0.000000003 0.000000279 0.000000122 37 1 0.000000134 -0.000000484 -0.000000113 38 1 0.000000011 -0.000001178 -0.000000506 39 1 -0.000000618 -0.000001323 -0.000000967 40 1 -0.000000497 -0.000000602 -0.000000575 41 1 -0.000000355 0.000000046 -0.000000171 42 1 -0.000000162 0.000001043 0.000000360 43 1 0.000000198 0.000001393 0.000000726 44 1 0.000000647 0.000000484 0.000000612 45 1 0.000000536 0.000000044 0.000000319 46 1 -0.000000784 0.000000538 -0.000000226 47 1 -0.000000782 0.000001048 -0.000000013 48 1 -0.000000689 0.000000987 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000040 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -1.23D-11 DEPred=-2.22D-11 R= 5.54D-01 Trust test= 5.54D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00401 0.00507 Eigenvalues --- 0.00796 0.00941 0.01193 0.01412 0.01623 Eigenvalues --- 0.01797 0.01916 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02169 0.02175 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02299 0.02396 Eigenvalues --- 0.02485 0.02498 0.03104 0.04616 0.04629 Eigenvalues --- 0.04875 0.05094 0.05428 0.05538 0.05579 Eigenvalues --- 0.05754 0.05983 0.06550 0.06706 0.07067 Eigenvalues --- 0.07420 0.08530 0.08563 0.09819 0.12589 Eigenvalues --- 0.14918 0.15544 0.15805 0.15857 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16020 0.16100 0.16156 0.16870 0.18362 Eigenvalues --- 0.18831 0.19306 0.20625 0.22010 0.22087 Eigenvalues --- 0.22379 0.22920 0.23083 0.23361 0.23861 Eigenvalues --- 0.24045 0.24617 0.24737 0.24858 0.24965 Eigenvalues --- 0.25073 0.25138 0.25803 0.26020 0.26783 Eigenvalues --- 0.27428 0.29180 0.29414 0.29483 0.31086 Eigenvalues --- 0.32354 0.33477 0.34426 0.34488 0.34527 Eigenvalues --- 0.34592 0.34703 0.34813 0.35216 0.35331 Eigenvalues --- 0.35414 0.35457 0.35467 0.35492 0.35547 Eigenvalues --- 0.35688 0.35960 0.35966 0.36379 0.36749 Eigenvalues --- 0.39742 0.40225 0.40842 0.41736 0.42329 Eigenvalues --- 0.42868 0.44076 0.45365 0.45721 0.46568 Eigenvalues --- 0.46723 0.46814 0.47445 0.47538 0.47810 Eigenvalues --- 0.47988 0.48356 0.49177 0.51034 0.51620 Eigenvalues --- 0.52215 0.53635 0.54250 0.56062 0.59234 Eigenvalues --- 0.63053 0.67527 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.78119590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89997699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 0.00000 0.00000 -0.00001 -0.00001 -1.13853 D37 0.97598 0.00000 0.00000 -0.00001 -0.00001 0.97598 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 -0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11579 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02638 -0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07152 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 -0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00000 0.00000 -0.80737 D65 -1.76928 0.00000 0.00000 0.00001 0.00001 -1.76927 D66 1.34383 -0.00000 0.00000 0.00000 0.00000 1.34383 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 -0.00000 0.00000 0.00000 0.00000 -2.86769 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00003 0.00003 2.86931 D74 -0.27340 0.00000 0.00000 0.00003 0.00003 -0.27337 D75 -0.28806 0.00000 0.00000 0.00003 0.00003 -0.28803 D76 2.85244 0.00000 0.00000 0.00003 0.00003 2.85247 D77 3.13057 -0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.137035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391330 9.345236 -0.041478 4 8 0 1.083780 8.428253 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941221 5.939061 7 7 0 2.681284 12.651149 4.565563 8 7 0 -0.489327 7.380105 6.492309 9 7 0 3.766283 4.199789 11.972320 10 6 0 3.039742 11.827500 5.584276 11 6 0 1.459770 12.231652 4.281603 12 6 0 -0.109699 10.439044 5.114162 13 6 0 -0.053194 9.196324 4.182570 14 6 0 -1.352527 8.344516 4.379679 15 6 0 -1.369745 7.119391 3.455924 16 6 0 -1.475307 7.895681 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681840 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110580 6.362884 10.063664 22 6 0 0.820026 5.787032 10.912854 23 6 0 2.016334 5.273697 10.389925 24 6 0 2.265924 5.345694 9.012287 25 6 0 1.325499 5.920953 8.171946 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303022 9.709453 0.659610 29 6 0 0.339171 10.493151 0.044164 30 6 0 -0.779367 10.860556 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997285 11.884485 6.084743 33 1 0 0.801806 12.632159 3.523081 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070017 8.960872 37 1 0 -1.020677 6.776263 10.485667 38 1 0 0.630839 5.739749 11.979821 39 1 0 3.190886 4.948685 8.607844 40 1 0 1.514004 5.969819 7.105387 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462292 10.806133 -0.986515 43 1 0 -1.565892 11.471804 0.357049 44 1 0 -0.941704 11.087871 4.836169 45 1 0 -0.251745 10.115182 6.146550 46 1 0 -0.490044 6.497025 3.635563 47 1 0 -2.265124 6.519466 3.637553 48 1 0 -1.371474 7.427378 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884225 5.610094 2.852444 0.000000 6 N 5.938701 5.186195 6.195536 3.086660 1.350503 7 N 7.633027 5.326151 5.677848 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384990 9 N 9.349224 12.699490 13.141441 9.011227 10.179114 10 C 7.218946 5.844677 6.183137 4.074170 2.083204 11 C 6.596125 4.018627 5.280931 3.827114 1.345686 12 C 4.088700 3.015388 5.833711 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233802 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358971 8.775469 4.072177 5.347672 19 C 8.188863 11.582969 12.242063 7.976604 9.179394 20 C 3.982864 7.642705 9.471929 4.748865 6.060385 21 C 4.699270 8.734473 10.829029 6.071516 7.054140 22 C 6.073827 9.959787 11.624423 6.958450 7.964914 23 C 6.764675 10.225737 11.204117 6.763245 8.012187 24 C 6.297186 9.316361 9.898622 5.606798 7.152358 25 C 4.981853 7.997026 8.962256 4.468927 6.128798 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595401 4.078187 1.344839 4.035987 4.683680 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919652 6.823303 4.796609 3.125399 33 H 6.777017 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231552 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746295 11.360554 6.574125 7.303939 38 H 6.770109 10.822132 12.673220 7.979482 8.812700 39 H 7.122449 9.755099 9.735488 5.794978 7.480477 40 H 4.926403 7.377016 7.952410 3.621976 5.632810 41 H 6.561007 4.513734 2.589559 2.251151 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125371 43 H 7.374188 2.555517 4.510069 5.769515 5.444168 44 H 4.150767 2.316427 6.159329 3.361936 2.072205 45 H 3.497298 3.846043 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189939 47 H 3.463533 4.388895 6.572884 3.945793 5.962632 48 H 4.611345 3.467518 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194521 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356846 2.087248 12 C 2.434926 3.603325 3.376465 10.049172 3.473873 13 C 3.297991 4.422654 2.970481 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172182 10.364934 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378640 1.378670 6.862467 6.560368 19 C 8.261216 10.413676 6.486658 1.163213 9.127027 20 C 5.643479 7.883084 2.462904 5.393121 6.869678 21 C 6.555432 8.807150 3.732662 4.832392 7.736374 22 C 7.280701 9.532496 4.877859 3.510305 8.355127 23 C 7.207145 9.422958 5.089863 2.592214 8.191091 24 C 6.385480 8.562449 4.252120 3.510836 7.373186 25 C 5.552378 7.754978 2.871218 4.833496 6.672478 26 C 4.023525 4.382584 4.427012 11.345338 4.659437 27 C 4.397584 4.502675 5.181883 11.508991 4.787746 28 C 5.483281 5.080320 6.531367 12.821913 5.635126 29 C 6.175892 5.530416 7.208054 13.915186 6.306061 30 C 5.916256 5.428604 6.690524 13.790190 6.208620 31 C 4.909041 4.873732 5.365996 12.571948 5.434543 32 H 2.101061 2.151171 6.370654 9.683568 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057381 1.907184 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922217 9.125043 4.073557 5.635898 8.125616 38 H 8.110498 10.341324 5.835951 3.493214 9.152406 39 H 6.645893 8.713649 4.891959 3.494514 7.515512 40 H 5.142870 7.242473 2.525492 5.647371 6.241321 41 H 4.189018 4.576920 4.923686 10.699239 4.595906 42 H 7.123777 6.257283 8.281066 14.916150 7.131741 43 H 6.713191 6.094337 7.452678 14.704720 6.975835 44 H 3.262785 3.955136 4.085948 10.978864 4.118085 45 H 2.525233 4.187278 2.767064 9.223666 3.752608 46 H 5.647847 6.985374 2.990122 9.638212 6.683624 47 H 6.642789 7.932571 3.470416 10.546426 7.752842 48 H 6.086693 6.954837 4.179219 11.326922 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681097 4.387805 4.270113 3.670762 4.346680 19 C 10.394370 8.972018 8.927987 8.919926 9.263363 20 C 7.400316 5.369023 5.282777 4.933532 5.478278 21 C 8.386934 6.411915 6.528318 6.146298 6.769049 22 C 9.269082 7.492025 7.594900 7.344596 7.885181 23 C 9.275478 7.683391 7.628971 7.543356 7.934261 24 C 8.393192 6.839676 6.597865 6.599028 6.872937 25 C 7.414696 5.641186 5.342655 5.237057 5.562504 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534616 3.622773 3.664302 28 C 4.416434 4.729812 3.809708 4.770106 4.655264 29 C 4.715296 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925433 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131693 5.747491 5.877008 4.951738 5.671653 37 H 8.625792 6.564976 6.820685 6.312894 7.046763 38 H 10.104182 8.352786 8.556455 8.275307 8.863553 39 H 8.646082 7.296829 6.938987 7.074719 7.214818 40 H 6.869298 5.155130 4.627019 4.613640 4.791253 41 H 4.047373 3.828739 2.726234 3.862667 3.817594 42 H 5.547985 6.138419 5.438442 6.176501 6.056706 43 H 5.013394 5.081064 4.701135 5.099706 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853598 8.745243 29 C 6.579275 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956501 7.074028 8.928414 7.173692 33 H 5.731543 7.623354 7.225607 11.307122 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269194 9.752747 6.897544 42 H 7.643360 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139697 5.008908 9.885338 6.130774 45 H 2.556637 3.927249 3.540251 8.132817 4.485819 46 H 2.766988 4.796136 4.187583 8.573778 5.083938 47 H 2.690421 4.482091 4.395356 9.435864 5.582049 48 H 3.436362 5.706846 5.403190 10.241511 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031113 7.922390 6.712239 27 C 8.698121 9.605307 9.359044 8.136728 7.052731 28 C 10.081370 10.988525 10.717452 9.472950 8.413586 29 C 10.846740 11.853573 11.708559 10.518361 9.377562 30 C 10.332330 11.439321 11.457320 10.361675 9.131640 31 C 8.978982 10.109977 10.189790 9.146828 7.884954 32 H 7.949493 8.401462 8.133958 7.370476 6.859925 33 H 9.105794 10.072976 10.137830 9.239459 8.180861 34 H 5.103132 5.998764 5.846268 4.729817 3.535620 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247584 9.040139 8.662782 7.388700 6.406029 42 H 11.923804 12.919533 12.745442 11.534536 10.415734 43 H 11.065142 12.224330 12.325075 11.274980 10.012227 44 H 7.095278 8.254010 8.567310 7.791112 6.554743 45 H 5.426182 6.526809 6.825715 6.107300 4.917467 46 H 6.440689 7.428280 7.307522 6.150616 4.920043 47 H 6.779490 7.936285 8.091808 7.127124 5.814766 48 H 7.831951 8.934988 8.935003 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616181 6.435983 7.197653 7.207271 33 H 3.174599 3.708360 4.122243 4.110018 3.623806 34 H 3.195848 3.611658 4.996594 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340726 9.143869 10.514493 11.166442 10.527542 38 H 10.055674 10.629303 12.014889 12.850673 12.390311 39 H 8.144529 8.173834 9.455335 10.592922 10.578240 40 H 5.893342 6.117175 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835413 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761239 8.544461 5.215893 5.207856 37 H 9.150465 8.404880 9.278500 5.631484 6.818171 38 H 11.044731 9.156565 10.911049 7.022251 8.942663 39 H 9.441058 7.424396 9.518314 5.019089 8.084062 40 H 7.126742 6.495512 7.597823 2.752044 5.630494 41 H 3.369655 5.280529 4.270746 3.172618 4.523839 42 H 3.390749 7.978829 4.877099 6.933497 6.066687 43 H 2.136509 7.995356 4.120215 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558548 3.022970 46 H 4.246879 7.426933 6.270677 2.645811 3.063032 47 H 4.426060 8.601740 6.839895 3.874000 2.512152 48 H 3.062201 7.887415 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804048 10.085861 7.324200 5.425711 42 H 11.096141 12.249490 13.922016 11.567483 9.485510 43 H 9.734762 11.177399 13.144234 11.543554 9.235673 44 H 6.030596 7.107251 9.061294 8.306229 6.113453 45 H 4.832624 5.528795 7.345095 6.678501 4.606656 46 H 5.807054 6.876297 8.453194 6.377318 4.041514 47 H 5.372199 6.965002 8.864987 7.545806 5.158468 48 H 6.702992 8.111927 9.924020 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538670 0.000000 45 H 4.566521 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896097 6.869957 5.981327 4.904941 4.824721 48 H 3.557340 5.128177 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660473085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2634 2518. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000075 0.000000749 0.000000303 2 9 0.000000287 0.000001115 0.000000651 3 9 -0.000000460 0.000000346 -0.000000130 4 8 -0.000000158 0.000000006 -0.000000254 5 7 0.000000846 0.000000010 0.000000258 6 7 0.000000799 -0.000000662 0.000000250 7 7 0.000000876 -0.000000458 0.000000207 8 7 -0.000000303 0.000000115 -0.000000031 9 7 -0.000000428 -0.000002054 -0.000001167 10 6 0.000000894 -0.000000952 0.000000329 11 6 0.000000858 -0.000000101 0.000000521 12 6 0.000000540 0.000000091 0.000000367 13 6 0.000000091 0.000000434 0.000000148 14 6 -0.000000195 0.000000617 0.000000201 15 6 -0.000000641 0.000000787 -0.000000011 16 6 -0.000000062 0.000000392 0.000000093 17 6 0.000000048 0.000000323 0.000000054 18 6 -0.000000096 -0.000000143 -0.000000055 19 6 -0.000000286 -0.000001772 -0.000000905 20 6 -0.000000202 -0.000000447 -0.000000312 21 6 -0.000000024 -0.000000642 -0.000000379 22 6 -0.000000064 -0.000001028 -0.000000533 23 6 -0.000000392 -0.000001255 -0.000000765 24 6 -0.000000508 -0.000001135 -0.000000848 25 6 -0.000000380 -0.000000753 -0.000000513 26 6 0.000000034 0.000000501 0.000000247 27 6 -0.000000222 0.000000346 0.000000016 28 6 -0.000000281 0.000000507 0.000000125 29 6 -0.000000111 0.000000914 0.000000314 30 6 0.000000079 0.000001100 0.000000511 31 6 0.000000124 0.000000927 0.000000470 32 1 0.000001082 -0.000001128 0.000000117 33 1 0.000000970 0.000000173 0.000000685 34 1 -0.000000214 -0.000000165 -0.000000056 35 1 -0.000000037 0.000000955 0.000000402 36 1 0.000000044 0.000000280 0.000000170 37 1 0.000000130 -0.000000433 -0.000000117 38 1 0.000000039 -0.000001168 -0.000000498 39 1 -0.000000623 -0.000001353 -0.000000942 40 1 -0.000000533 -0.000000629 -0.000000570 41 1 -0.000000341 0.000000052 -0.000000180 42 1 -0.000000159 0.000001037 0.000000371 43 1 0.000000192 0.000001393 0.000000731 44 1 0.000000657 0.000000454 0.000000571 45 1 0.000000533 0.000000080 0.000000364 46 1 -0.000000816 0.000000549 -0.000000242 47 1 -0.000000810 0.000001029 -0.000000014 48 1 -0.000000698 0.000000999 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 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 0.000000196 RMS 0.000000039 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= 8.19D-12 DEPred=-1.14D-11 R=-7.20D-01 Trust test=-7.20D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00400 0.00484 Eigenvalues --- 0.00801 0.00945 0.01211 0.01405 0.01625 Eigenvalues --- 0.01796 0.01917 0.02043 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02397 Eigenvalues --- 0.02485 0.02499 0.03110 0.04621 0.04629 Eigenvalues --- 0.04902 0.05100 0.05421 0.05539 0.05581 Eigenvalues --- 0.05738 0.05996 0.06556 0.06709 0.07062 Eigenvalues --- 0.07418 0.08530 0.08560 0.09830 0.12588 Eigenvalues --- 0.14915 0.15547 0.15815 0.15869 0.15955 Eigenvalues --- 0.15995 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.16020 0.16102 0.16155 0.16858 0.18427 Eigenvalues --- 0.18855 0.19297 0.20679 0.22017 0.22122 Eigenvalues --- 0.22412 0.22924 0.23091 0.23351 0.23853 Eigenvalues --- 0.24037 0.24630 0.24740 0.24860 0.24963 Eigenvalues --- 0.25074 0.25131 0.25800 0.26018 0.26802 Eigenvalues --- 0.27432 0.29159 0.29414 0.29491 0.31081 Eigenvalues --- 0.32356 0.33470 0.34439 0.34492 0.34528 Eigenvalues --- 0.34604 0.34701 0.34815 0.35226 0.35332 Eigenvalues --- 0.35414 0.35456 0.35467 0.35492 0.35548 Eigenvalues --- 0.35689 0.35947 0.35964 0.36375 0.36758 Eigenvalues --- 0.39745 0.40249 0.40882 0.41738 0.42332 Eigenvalues --- 0.42882 0.44111 0.45367 0.45737 0.46560 Eigenvalues --- 0.46762 0.46816 0.47467 0.47535 0.47830 Eigenvalues --- 0.47991 0.48343 0.49185 0.51011 0.51621 Eigenvalues --- 0.52250 0.53640 0.54243 0.56048 0.59253 Eigenvalues --- 0.63044 0.67553 1.25881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.48082011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88634470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.533857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041472 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766275 4.199777 11.972321 10 6 0 3.039734 11.827514 5.584263 11 6 0 1.459744 12.231670 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369737 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820041 5.787064 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709461 0.659614 29 6 0 0.339179 10.493157 0.044168 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084721 33 1 0 0.801768 12.632181 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020645 6.776329 10.485672 38 1 0 0.630867 5.739810 11.979829 39 1 0 3.190852 4.948611 8.607836 40 1 0 1.513974 5.969752 7.105378 41 1 0 1.960996 8.672038 2.421739 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565888 11.471804 0.357051 44 1 0 -0.941710 11.087860 4.836176 45 1 0 -0.251741 10.115173 6.146552 46 1 0 -0.490035 6.497020 3.635562 47 1 0 -2.265115 6.519458 3.637548 48 1 0 -1.371464 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610089 2.852449 0.000000 6 N 5.938702 5.186190 6.195513 3.086656 1.350503 7 N 7.633017 5.326139 5.677851 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218944 5.844667 6.183118 4.074175 2.083204 11 C 6.596111 4.018617 5.280944 3.827130 1.345686 12 C 4.088690 3.015390 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963575 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927554 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188862 11.582970 12.242067 7.976607 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624415 6.958441 7.964897 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844066 3.617362 2.352956 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823275 4.796611 3.125399 33 H 6.776995 3.412358 5.102634 4.320797 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231553 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851073 37 H 4.423458 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735511 5.795001 7.480531 40 H 4.926400 7.377037 7.952435 3.622010 5.632871 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877528 4.504718 2.597788 5.994119 6.125364 43 H 7.374185 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316430 6.159332 3.361936 2.072204 45 H 3.497290 3.846049 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882063 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194538 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991328 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191115 24 C 6.385522 8.562503 4.252122 3.510836 7.373241 25 C 5.552422 7.755029 2.871222 4.833495 6.672531 26 C 4.023512 4.382583 4.427012 11.345340 4.659428 27 C 4.397565 4.502679 5.181884 11.508994 4.787733 28 C 5.483260 5.080319 6.531368 12.821916 5.635109 29 C 6.175873 5.530408 7.208054 13.915189 6.306042 30 C 5.916242 5.428592 6.690524 13.790192 6.208603 31 C 4.909030 4.873723 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057397 1.907185 8.163213 4.410047 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717423 8.207882 37 H 6.922178 9.124995 4.073551 5.635899 8.125575 38 H 8.110472 10.341293 5.835948 3.493214 9.152380 39 H 6.645956 8.713731 4.891963 3.494513 7.515593 40 H 5.142941 7.242555 2.525498 5.647372 6.241404 41 H 4.189000 4.576930 4.923688 10.699242 4.595897 42 H 7.123757 6.257273 8.281067 14.916153 7.131720 43 H 6.713177 6.094322 7.452678 14.704722 6.975818 44 H 3.262787 3.955132 4.085942 10.978861 4.118085 45 H 2.525238 4.187277 2.767062 9.223662 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752844 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817712 3.915581 4.672535 18 C 6.681096 4.387798 4.270111 3.670762 4.346681 19 C 10.394386 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478278 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492004 7.594889 7.344592 7.885184 23 C 9.275492 7.683389 7.628971 7.543355 7.934258 24 C 8.393234 6.839693 6.597876 6.599031 6.872930 25 C 7.414737 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127944 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625742 6.564933 6.820661 6.312886 7.046769 38 H 10.104148 8.352756 8.556439 8.275302 8.863557 39 H 8.646148 7.296860 6.939008 7.074724 7.214808 40 H 6.869367 5.155169 4.627046 4.613647 4.791240 41 H 4.047390 3.828737 2.726234 3.862668 3.817597 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928449 7.173712 33 H 5.731540 7.623336 7.225602 11.307136 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139679 5.008895 9.885334 6.130764 45 H 2.556636 3.927238 3.540243 8.132812 4.485811 46 H 2.766988 4.796141 4.187584 8.573774 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077336 9.031114 7.922401 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853564 11.708560 10.518373 9.377574 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133989 7.370539 6.859985 33 H 9.105766 10.072956 10.137839 9.239496 8.180897 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040131 8.662785 7.388713 6.406043 42 H 11.923793 12.919524 12.745443 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012238 44 H 7.095249 8.253986 8.567304 7.791124 6.554756 45 H 5.426153 6.526785 6.825710 6.107314 4.917483 46 H 6.440693 7.428283 7.307519 6.150607 4.920034 47 H 6.779500 7.936292 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616163 6.435959 7.197627 7.207250 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514473 11.166421 10.527520 38 H 10.055658 10.629288 12.014874 12.850658 12.390295 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893367 6.117202 7.455051 8.467705 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666401 3.192203 3.926327 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761245 8.544438 5.215891 5.207856 37 H 9.150442 8.404844 9.278446 5.631465 6.818162 38 H 11.044715 9.156544 10.911012 7.022238 8.942658 39 H 9.441078 7.424488 9.518376 5.019109 8.084068 40 H 7.126765 6.495601 7.597887 2.752077 5.630501 41 H 3.369655 5.280513 4.270779 3.172617 4.523839 42 H 3.390749 7.978801 4.877119 6.933497 6.066687 43 H 2.136509 7.995335 4.120214 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644923 2.556435 45 H 4.109458 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426934 6.270694 2.645808 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324224 5.425740 42 H 11.096140 12.249469 13.922000 11.567504 9.485533 43 H 9.734759 11.177377 13.144218 11.543573 9.235694 44 H 6.030576 7.107204 9.061260 8.306255 6.113485 45 H 4.832612 5.528748 7.345061 6.678527 4.606693 46 H 5.807060 6.876305 8.453200 6.377304 4.041496 47 H 5.372209 6.965020 8.865000 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904937 4.824723 48 H 3.557343 5.128181 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658956033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000021 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1352 736. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000031 0.000000699 0.000000382 2 9 0.000000365 0.000001089 0.000000676 3 9 -0.000000428 0.000000319 -0.000000137 4 8 -0.000000121 -0.000000102 -0.000000079 5 7 0.000000647 -0.000000291 0.000000475 6 7 0.000000664 -0.000000477 0.000000093 7 7 0.000001275 -0.000000505 0.000000452 8 7 -0.000000166 0.000000031 -0.000000132 9 7 -0.000000476 -0.000002029 -0.000001211 10 6 0.000000942 -0.000000749 0.000000177 11 6 0.000000863 -0.000000225 0.000000506 12 6 0.000000556 0.000000236 0.000000353 13 6 0.000000001 0.000000336 0.000000170 14 6 -0.000000192 0.000000616 0.000000150 15 6 -0.000000659 0.000000868 -0.000000017 16 6 -0.000000131 0.000000493 0.000000181 17 6 -0.000000072 0.000000279 0.000000114 18 6 -0.000000131 0.000000012 -0.000000121 19 6 -0.000000118 -0.000001850 -0.000000754 20 6 -0.000000186 -0.000000492 -0.000000353 21 6 -0.000000057 -0.000000633 -0.000000325 22 6 -0.000000258 -0.000001002 -0.000000467 23 6 -0.000000352 -0.000001278 -0.000000818 24 6 -0.000000419 -0.000001114 -0.000000903 25 6 -0.000000468 -0.000000685 -0.000000588 26 6 -0.000000050 0.000000534 0.000000197 27 6 -0.000000214 0.000000323 0.000000034 28 6 -0.000000299 0.000000552 0.000000062 29 6 -0.000000101 0.000000894 0.000000316 30 6 0.000000067 0.000001090 0.000000577 31 6 0.000000075 0.000000920 0.000000471 32 1 0.000001009 -0.000001142 0.000000088 33 1 0.000000896 0.000000229 0.000000570 34 1 -0.000000153 -0.000000144 -0.000000160 35 1 -0.000000033 0.000000954 0.000000389 36 1 0.000000006 0.000000283 0.000000119 37 1 0.000000141 -0.000000495 -0.000000116 38 1 0.000000026 -0.000001202 -0.000000476 39 1 -0.000000580 -0.000001329 -0.000000949 40 1 -0.000000493 -0.000000594 -0.000000558 41 1 -0.000000346 0.000000044 -0.000000175 42 1 -0.000000161 0.000001041 0.000000361 43 1 0.000000200 0.000001393 0.000000726 44 1 0.000000641 0.000000482 0.000000605 45 1 0.000000533 0.000000047 0.000000313 46 1 -0.000000793 0.000000538 -0.000000228 47 1 -0.000000791 0.000001045 -0.000000010 48 1 -0.000000692 0.000000989 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000048 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= -2.91D-11 DEPred=-9.53D-12 R= 3.05D+00 Trust test= 3.05D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00400 0.00518 Eigenvalues --- 0.00794 0.00939 0.01186 0.01416 0.01623 Eigenvalues --- 0.01797 0.01917 0.02041 0.02068 0.02077 Eigenvalues --- 0.02129 0.02139 0.02168 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02395 Eigenvalues --- 0.02485 0.02498 0.03103 0.04615 0.04630 Eigenvalues --- 0.04865 0.05097 0.05431 0.05539 0.05579 Eigenvalues --- 0.05766 0.05978 0.06542 0.06711 0.07071 Eigenvalues --- 0.07418 0.08532 0.08563 0.09817 0.12594 Eigenvalues --- 0.14937 0.15541 0.15809 0.15861 0.15953 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16020 0.16101 0.16160 0.16868 0.18338 Eigenvalues --- 0.18837 0.19302 0.20646 0.22002 0.22073 Eigenvalues --- 0.22349 0.22921 0.23074 0.23364 0.23860 Eigenvalues --- 0.24034 0.24616 0.24738 0.24856 0.24963 Eigenvalues --- 0.25074 0.25136 0.25805 0.26024 0.26779 Eigenvalues --- 0.27425 0.29192 0.29411 0.29488 0.31094 Eigenvalues --- 0.32362 0.33475 0.34423 0.34486 0.34524 Eigenvalues --- 0.34583 0.34701 0.34814 0.35234 0.35332 Eigenvalues --- 0.35414 0.35455 0.35468 0.35491 0.35552 Eigenvalues --- 0.35689 0.35964 0.35967 0.36368 0.36761 Eigenvalues --- 0.39739 0.40240 0.40954 0.41748 0.42325 Eigenvalues --- 0.42869 0.44067 0.45368 0.45623 0.46551 Eigenvalues --- 0.46731 0.46815 0.47466 0.47538 0.47823 Eigenvalues --- 0.47988 0.48360 0.49161 0.50965 0.51588 Eigenvalues --- 0.52200 0.53633 0.54229 0.56060 0.59238 Eigenvalues --- 0.63094 0.67522 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.48388273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89942746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 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1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.922987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391325 9.345229 -0.041481 4 8 0 1.083779 8.428255 4.480559 5 7 0 1.110907 11.214543 5.090710 6 7 0 2.125523 10.941222 5.939066 7 7 0 2.681294 12.651140 4.565562 8 7 0 -0.489327 7.380109 6.492310 9 7 0 3.766285 4.199792 11.972320 10 6 0 3.039745 11.827496 5.584280 11 6 0 1.459780 12.231645 4.281598 12 6 0 -0.109698 10.439047 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344519 4.379681 15 6 0 -1.369748 7.119394 3.455926 16 6 0 -1.475308 7.895684 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030405 7.772168 19 6 0 2.981168 4.681843 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110587 6.362869 10.063662 22 6 0 0.820019 5.787018 10.912852 23 6 0 2.016335 5.273699 10.389926 24 6 0 2.265932 5.345712 9.012289 25 6 0 1.325506 5.920970 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974627 28 6 0 1.303019 9.709449 0.659608 29 6 0 0.339168 10.493148 0.044162 30 6 0 -0.779369 10.860555 0.785694 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997286 11.884481 6.084751 33 1 0 0.801821 12.632150 3.523070 34 1 0 0.898478 7.980582 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020691 6.776234 10.485664 38 1 0 0.630826 5.739722 11.979818 39 1 0 3.190901 4.948715 8.607848 40 1 0 1.514018 5.969848 7.105391 41 1 0 1.960984 8.672029 2.421733 42 1 0 0.462288 10.806128 -0.986518 43 1 0 -1.565893 11.471804 0.357049 44 1 0 -0.941701 11.087876 4.836167 45 1 0 -0.251745 10.115186 6.146548 46 1 0 -0.490047 6.497028 3.635564 47 1 0 -2.265127 6.519470 3.637556 48 1 0 -1.371478 7.427380 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610096 2.852441 0.000000 6 N 5.938701 5.186197 6.195546 3.086661 1.350503 7 N 7.633032 5.326155 5.677849 4.515755 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384988 9 N 9.349225 12.699492 13.141441 9.011227 10.179112 10 C 7.218947 5.844680 6.183145 4.074168 2.083204 11 C 6.596131 4.018630 5.280926 3.827107 1.345686 12 C 4.088705 3.015387 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715536 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233803 7.162034 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347673 19 C 8.188864 11.582970 12.242063 7.976605 9.179392 20 C 3.982864 7.642707 9.471928 4.748866 6.060385 21 C 4.699270 8.734479 10.829033 6.071521 7.054151 22 C 6.073826 9.959792 11.624427 6.958455 7.964923 23 C 6.764675 10.225738 11.204116 6.763246 8.012185 24 C 6.297187 9.316357 9.898617 5.606793 7.152345 25 C 4.981854 7.997022 8.962251 4.468921 6.128784 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666045 28 C 7.595401 4.078187 1.344839 4.035987 4.683682 29 C 7.844067 3.617362 2.352956 4.949732 5.155932 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682631 32 H 8.006675 6.919656 6.823315 4.796608 3.125399 33 H 6.777025 3.412373 5.102587 4.320766 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249758 35 H 2.845821 2.292980 6.231552 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851087 37 H 4.423456 8.746306 11.360562 6.574135 7.303959 38 H 6.770108 10.822140 12.673226 7.979489 8.812715 39 H 7.122450 9.755093 9.735479 5.794969 7.480456 40 H 4.926405 7.377008 7.952399 3.621962 5.632785 41 H 6.561006 4.513734 2.589559 2.251151 3.782915 42 H 8.877529 4.504718 2.597788 5.994119 6.125373 43 H 7.374190 2.555517 4.510069 5.769515 5.444170 44 H 4.150774 2.316426 6.159328 3.361936 2.072206 45 H 3.497302 3.846042 6.772766 2.721191 2.044554 46 H 4.208509 4.651707 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572882 3.945794 5.962631 48 H 4.611343 3.467518 4.882057 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194516 11.289932 7.632507 0.000000 10 C 1.321801 1.358184 5.749619 9.975810 0.000000 11 C 2.203544 1.322387 5.676590 11.356841 2.087248 12 C 2.434925 3.603325 3.376466 10.049174 3.473873 13 C 3.297993 4.422653 2.970481 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743629 6.945678 3.172183 10.364936 6.792625 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044455 2.306737 7.760533 7.354309 18 C 5.252826 7.378639 1.378670 6.862468 6.560365 19 C 8.261212 10.413668 6.486659 1.163213 9.127019 20 C 5.643476 7.883081 2.462904 5.393122 6.869674 21 C 6.555440 8.807160 3.732663 4.832392 7.736382 22 C 7.280708 9.532504 4.877860 3.510305 8.355133 23 C 7.207141 9.422952 5.089863 2.592214 8.191084 24 C 6.385464 8.562429 4.252119 3.510837 7.373165 25 C 5.552361 7.754958 2.871217 4.833496 6.672458 26 C 4.023530 4.382584 4.427012 11.345339 4.659441 27 C 4.397591 4.502674 5.181882 11.508992 4.787751 28 C 5.483289 5.080321 6.531366 12.821914 5.635134 29 C 6.175899 5.530419 7.208053 13.915187 6.306069 30 C 5.916262 5.428608 6.690524 13.790191 6.208626 31 C 4.909045 4.873735 5.365997 12.571948 5.434547 32 H 2.101061 2.151171 6.370649 9.683557 1.081944 33 H 3.232408 2.149318 6.169877 12.299697 3.147119 34 H 3.262192 5.057375 1.907183 8.163213 4.410033 35 H 5.086770 6.131264 3.322081 10.947800 6.144498 36 H 6.908764 8.932606 3.350793 7.717428 8.207883 37 H 6.922235 9.125066 4.073559 5.635898 8.125635 38 H 8.110512 10.341340 5.835953 3.493214 9.152420 39 H 6.645868 8.713617 4.891957 3.494514 7.515480 40 H 5.142841 7.242440 2.525489 5.647372 6.241287 41 H 4.189026 4.576917 4.923685 10.699239 4.595911 42 H 7.123785 6.257287 8.281066 14.916151 7.131750 43 H 6.713196 6.094343 7.452678 14.704721 6.975842 44 H 3.262784 3.955138 4.085950 10.978867 4.118085 45 H 2.525230 4.187278 2.767064 9.223669 3.752607 46 H 5.647849 6.985371 2.990123 9.638214 6.683624 47 H 6.642789 7.932569 3.470416 10.546428 7.752841 48 H 6.086696 6.954836 4.179220 11.326924 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789579 4.817718 3.915581 4.672528 18 C 6.681098 4.387808 4.270114 3.670762 4.346679 19 C 10.394366 8.972020 8.927988 8.919926 9.263365 20 C 7.400315 5.369025 5.282778 4.933533 5.478278 21 C 8.386946 6.411926 6.528324 6.146300 6.769047 22 C 9.269091 7.492034 7.594905 7.344597 7.885180 23 C 9.275475 7.683393 7.628972 7.543356 7.934262 24 C 8.393176 6.839670 6.597860 6.599028 6.872939 25 C 7.414680 5.641178 5.342650 5.237056 5.562507 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534616 3.622772 3.664300 28 C 4.416431 4.729812 3.809708 4.770105 4.655262 29 C 4.715295 5.090117 4.354551 5.125931 5.093402 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858695 3.601511 4.874298 5.925428 34 H 4.414286 2.665913 1.923667 2.470373 3.065771 35 H 4.906064 2.736169 2.168898 1.093365 2.154236 36 H 8.131699 5.747496 5.877010 4.951737 5.671651 37 H 8.625815 6.564994 6.820695 6.312897 7.046759 38 H 10.104198 8.352800 8.556463 8.275309 8.863550 39 H 8.646056 7.296817 6.938979 7.074718 7.214823 40 H 6.869269 5.155114 4.627007 4.613638 4.791259 41 H 4.047366 3.828740 2.726234 3.862666 3.817592 42 H 5.547985 6.138420 5.438442 6.176501 6.056704 43 H 5.013397 5.081064 4.701135 5.099706 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179013 46 H 6.091390 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290410 6.763002 27 C 4.872031 7.236118 6.550270 10.519517 7.365488 28 C 6.126819 8.529473 7.903283 11.853599 8.745243 29 C 6.579275 8.992568 8.553382 12.907193 9.546559 30 C 5.875450 8.224462 7.967938 12.730874 9.097430 31 C 4.534346 6.862833 6.616153 11.491682 7.770012 32 H 6.777546 7.956499 7.074024 8.928403 7.173686 33 H 5.731544 7.623361 7.225610 11.307119 8.092890 34 H 2.423350 4.173126 3.158015 7.099946 3.772027 35 H 2.119437 4.264661 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592438 2.152616 41 H 4.888030 7.130782 6.269193 9.752747 6.897544 42 H 7.643360 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787499 8.671945 13.627234 9.876280 44 H 3.379890 5.139705 5.008912 9.885341 6.130778 45 H 2.556637 3.927254 3.540255 8.132820 4.485823 46 H 2.766988 4.796133 4.187582 8.573779 5.083938 47 H 2.690420 4.482088 4.395355 9.435866 5.582048 48 H 3.436362 5.706844 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031114 7.922385 6.712234 27 C 8.698126 9.605311 9.359044 8.136723 7.052725 28 C 10.081375 10.988529 10.717452 9.472945 8.413580 29 C 10.846745 11.853578 11.708559 10.518356 9.377557 30 C 10.332335 11.439326 11.457321 10.361671 9.131635 31 C 8.978988 10.109982 10.189791 9.146824 7.884950 32 H 7.949500 8.401467 8.133949 7.370452 6.859902 33 H 9.105807 10.072986 10.137827 9.239444 8.180846 34 H 5.103137 5.998769 5.846268 4.729813 3.535614 35 H 6.804426 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252794 5.275714 5.289011 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662782 7.388694 6.406023 42 H 11.923809 12.919537 12.745442 11.534531 10.415729 43 H 11.065147 12.224335 12.325076 11.274976 10.012223 44 H 7.095290 8.254021 8.567313 7.791107 6.554737 45 H 5.426195 6.526820 6.825718 6.107295 4.917460 46 H 6.440686 7.428278 7.307523 6.150620 4.920047 47 H 6.779485 7.936281 8.091808 7.127129 5.814771 48 H 7.831949 8.934987 8.935004 7.822210 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627581 5.616189 6.435994 7.197663 7.207279 33 H 3.174592 3.708349 4.122232 4.110010 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340735 9.143878 10.514502 11.166451 10.527551 38 H 10.055682 10.629310 12.014896 12.850681 12.390319 39 H 8.144521 8.173825 9.455327 10.592914 10.578232 40 H 5.893331 6.117163 7.455016 8.467672 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490919 5.717379 6.142569 5.438081 46 H 3.324182 3.653409 4.731918 5.436427 5.219755 47 H 4.007319 4.726403 5.637003 5.956924 5.402371 48 H 2.666397 3.192199 3.926321 4.232108 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471517 0.000000 33 H 3.117133 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835414 7.123697 4.775367 3.474569 0.000000 36 H 7.861000 8.761238 8.544470 5.215894 5.207856 37 H 9.150475 8.404898 9.278524 5.631492 6.818175 38 H 11.044739 9.156578 10.911067 7.022257 8.942666 39 H 9.441051 7.424360 9.518289 5.019081 8.084060 40 H 7.126733 6.495476 7.597797 2.752030 5.630491 41 H 3.369655 5.280537 4.270734 3.172617 4.523838 42 H 3.390749 7.978841 4.877092 6.933497 6.066687 43 H 2.136509 7.995364 4.120214 6.556890 4.579168 44 H 2.813191 5.156271 2.673738 3.644926 2.556440 45 H 4.109454 4.603095 3.785201 2.558549 3.022969 46 H 4.246878 7.426933 6.270670 2.645812 3.063032 47 H 4.426060 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749547 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804056 10.085867 7.324190 5.425699 42 H 11.096141 12.249499 13.922023 11.567474 9.485501 43 H 9.734764 11.177409 13.144242 11.543547 9.235665 44 H 6.030603 7.107271 9.061310 8.306218 6.113440 45 H 4.832629 5.528815 7.345110 6.678490 4.606640 46 H 5.807051 6.876293 8.453191 6.377324 4.041522 47 H 5.372195 6.964993 8.864981 7.545814 5.158479 48 H 6.702989 8.111925 9.924019 8.087215 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996184 4.538669 0.000000 45 H 4.566522 7.201935 6.089804 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766689 4.410545 47 H 4.896096 6.869955 5.981327 4.904942 4.824720 48 H 3.557339 5.128175 4.538681 4.413868 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660249179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000031 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000066 0.000000724 0.000000328 2 9 0.000000281 0.000001111 0.000000652 3 9 -0.000000460 0.000000353 -0.000000137 4 8 -0.000000108 -0.000000012 -0.000000363 5 7 0.000000707 0.000000026 0.000000178 6 7 0.000000958 -0.000000696 0.000000383 7 7 0.000000826 -0.000000552 0.000000244 8 7 -0.000000335 0.000000138 -0.000000118 9 7 -0.000000433 -0.000002052 -0.000001172 10 6 0.000000879 -0.000000893 0.000000254 11 6 0.000000972 0.000000007 0.000000542 12 6 0.000000504 -0.000000011 0.000000337 13 6 0.000000108 0.000000500 0.000000142 14 6 -0.000000205 0.000000571 0.000000225 15 6 -0.000000633 0.000000789 0.000000005 16 6 -0.000000016 0.000000414 0.000000030 17 6 0.000000001 0.000000364 0.000000012 18 6 -0.000000120 -0.000000189 0.000000098 19 6 -0.000000399 -0.000001700 -0.000001011 20 6 -0.000000181 -0.000000449 -0.000000286 21 6 -0.000000026 -0.000000646 -0.000000422 22 6 0.000000090 -0.000001093 -0.000000585 23 6 -0.000000401 -0.000001260 -0.000000717 24 6 -0.000000533 -0.000001144 -0.000000738 25 6 -0.000000361 -0.000000760 -0.000000480 26 6 0.000000037 0.000000496 0.000000258 27 6 -0.000000183 0.000000340 -0.000000024 28 6 -0.000000324 0.000000511 0.000000163 29 6 -0.000000090 0.000000915 0.000000313 30 6 0.000000107 0.000001091 0.000000481 31 6 0.000000082 0.000000955 0.000000472 32 1 0.000001042 -0.000001135 0.000000098 33 1 0.000000952 0.000000170 0.000000689 34 1 -0.000000247 -0.000000191 0.000000046 35 1 -0.000000032 0.000000977 0.000000398 36 1 0.000000070 0.000000273 0.000000173 37 1 0.000000130 -0.000000416 -0.000000112 38 1 0.000000045 -0.000001157 -0.000000510 39 1 -0.000000642 -0.000001358 -0.000000934 40 1 -0.000000542 -0.000000639 -0.000000593 41 1 -0.000000343 0.000000057 -0.000000178 42 1 -0.000000159 0.000001033 0.000000381 43 1 0.000000185 0.000001393 0.000000736 44 1 0.000000658 0.000000469 0.000000545 45 1 0.000000531 0.000000092 0.000000412 46 1 -0.000000817 0.000000554 -0.000000244 47 1 -0.000000814 0.000001026 -0.000000017 48 1 -0.000000699 0.000001006 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000057 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= -1.41D-11 DEPred=-1.92D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00266 0.00303 0.00400 0.00483 Eigenvalues --- 0.00801 0.00945 0.01212 0.01407 0.01626 Eigenvalues --- 0.01796 0.01918 0.02043 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02485 0.02499 0.03111 0.04622 0.04631 Eigenvalues --- 0.04905 0.05102 0.05422 0.05539 0.05581 Eigenvalues --- 0.05733 0.05997 0.06564 0.06713 0.07066 Eigenvalues --- 0.07414 0.08532 0.08559 0.09835 0.12589 Eigenvalues --- 0.14919 0.15549 0.15823 0.15870 0.15954 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16020 0.16103 0.16158 0.16858 0.18427 Eigenvalues --- 0.18861 0.19292 0.20713 0.22016 0.22129 Eigenvalues --- 0.22396 0.22927 0.23080 0.23352 0.23854 Eigenvalues --- 0.24025 0.24629 0.24743 0.24858 0.24962 Eigenvalues --- 0.25075 0.25128 0.25801 0.26028 0.26777 Eigenvalues --- 0.27430 0.29172 0.29413 0.29491 0.31087 Eigenvalues --- 0.32385 0.33461 0.34439 0.34491 0.34527 Eigenvalues --- 0.34601 0.34698 0.34816 0.35241 0.35333 Eigenvalues --- 0.35414 0.35456 0.35468 0.35492 0.35555 Eigenvalues --- 0.35690 0.35956 0.35964 0.36378 0.36767 Eigenvalues --- 0.39746 0.40254 0.40925 0.41754 0.42334 Eigenvalues --- 0.42883 0.44124 0.45365 0.45756 0.46550 Eigenvalues --- 0.46747 0.46817 0.47470 0.47529 0.47846 Eigenvalues --- 0.47990 0.48350 0.49183 0.50967 0.51608 Eigenvalues --- 0.52270 0.53649 0.54226 0.56044 0.59247 Eigenvalues --- 0.63070 0.67563 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.66346628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88298899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 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0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.217968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391342 9.345250 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125530 10.941222 5.939045 7 7 0 2.681254 12.651177 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199775 11.972321 10 6 0 3.039734 11.827516 5.584262 11 6 0 1.459742 12.231672 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362922 10.063668 22 6 0 0.820042 5.787067 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265902 5.345647 9.012282 25 6 0 1.325479 5.920909 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284806 1.974632 28 6 0 1.303031 9.709462 0.659615 29 6 0 0.339179 10.493158 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884504 6.084718 33 1 0 0.801764 12.632184 3.523106 34 1 0 0.898482 7.980574 5.330079 35 1 0 -2.210874 8.979434 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020642 6.776336 10.485673 38 1 0 0.630869 5.739816 11.979830 39 1 0 3.190848 4.948604 8.607836 40 1 0 1.513971 5.969745 7.105377 41 1 0 1.960997 8.672039 2.421739 42 1 0 0.462301 10.806142 -0.986510 43 1 0 -1.565888 11.471804 0.357051 44 1 0 -0.941710 11.087859 4.836176 45 1 0 -0.251740 10.115173 6.146553 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519457 3.637547 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246567 4.795765 0.000000 5 N 5.447007 3.884220 5.610089 2.852450 0.000000 6 N 5.938703 5.186189 6.195511 3.086656 1.350503 7 N 7.633017 5.326138 5.677852 4.515778 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141445 9.011230 10.179128 10 C 7.218944 5.844666 6.183117 4.074176 2.083204 11 C 6.596110 4.018615 5.280945 3.827132 1.345686 12 C 4.088689 3.015390 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059292 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927553 18 C 2.543225 6.358968 8.775471 4.072176 5.347672 19 C 8.188862 11.582970 12.242068 7.976607 9.179406 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734459 10.829020 6.071503 7.054115 22 C 6.073827 9.959775 11.624415 6.958440 7.964895 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316372 9.898638 5.606814 7.152395 25 C 4.981851 7.997038 8.962272 4.468945 6.128836 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155922 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682622 32 H 8.006678 6.919642 6.823273 4.796612 3.125399 33 H 6.776993 3.412357 5.102637 4.320800 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231553 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746269 11.360534 6.574102 7.303889 38 H 6.770110 10.822113 12.673205 7.979466 8.812666 39 H 7.122447 9.755120 9.735514 5.795004 7.480536 40 H 4.926400 7.377039 7.952438 3.622013 5.632877 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877527 4.504718 2.597788 5.994119 6.125363 43 H 7.374184 2.555516 4.510069 5.769515 5.444160 44 H 4.150746 2.316430 6.159332 3.361936 2.072204 45 H 3.497290 3.846049 6.772762 2.721189 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463544 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467521 4.882063 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445866 0.000000 9 N 9.194541 11.289973 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975851 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376463 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945687 3.172180 10.364931 6.792626 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252837 7.378645 1.378670 6.862467 6.560379 19 C 8.261236 10.413705 6.486658 1.163213 9.127058 20 C 5.643491 7.883097 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207163 9.422983 5.089862 2.592214 8.191118 24 C 6.385527 8.562510 4.252122 3.510836 7.373247 25 C 5.552427 7.755035 2.871222 4.833496 6.672537 26 C 4.023511 4.382583 4.427012 11.345341 4.659427 27 C 4.397564 4.502679 5.181884 11.508995 4.787732 28 C 5.483258 5.080319 6.531368 12.821917 5.635107 29 C 6.175871 5.530407 7.208054 13.915190 6.306040 30 C 5.916240 5.428591 6.690524 13.790193 6.208601 31 C 4.909029 4.873722 5.365997 12.571950 5.434529 32 H 2.101061 2.151171 6.370671 9.683610 1.081944 33 H 3.232408 2.149318 6.169884 12.299719 3.147119 34 H 3.262196 5.057399 1.907185 8.163214 4.410048 35 H 5.086772 6.131259 3.322082 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922175 9.124991 4.073550 5.635899 8.125571 38 H 8.110470 10.341291 5.835948 3.493214 9.152378 39 H 6.645963 8.713740 4.891963 3.494513 7.515602 40 H 5.142949 7.242563 2.525499 5.647372 6.241412 41 H 4.188998 4.576932 4.923688 10.699243 4.595896 42 H 7.123755 6.257273 8.281067 14.916154 7.131718 43 H 6.713176 6.094320 7.452678 14.704723 6.975816 44 H 3.262787 3.955132 4.085941 10.978861 4.118085 45 H 2.525238 4.187277 2.767062 9.223662 3.752611 46 H 5.647844 6.985387 2.990119 9.638208 6.683628 47 H 6.642789 7.932576 3.470414 10.546423 7.752844 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394389 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369017 5.282776 4.933532 5.478278 21 C 8.386908 6.411887 6.528304 6.146294 6.769053 22 C 9.269064 7.492002 7.594888 7.344592 7.885184 23 C 9.275493 7.683389 7.628972 7.543355 7.934258 24 C 8.393239 6.839695 6.597878 6.599031 6.872929 25 C 7.414741 5.641207 5.342670 5.237061 5.562497 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655268 29 C 4.715299 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127944 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414309 2.665913 1.923667 2.470372 3.065768 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625737 6.564929 6.820659 6.312885 7.046770 38 H 10.104145 8.352753 8.556438 8.275302 8.863558 39 H 8.646156 7.296864 6.939010 7.074725 7.214807 40 H 6.869375 5.155173 4.627049 4.613647 4.791239 41 H 4.047392 3.828738 2.726234 3.862668 3.817597 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091408 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903283 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777559 7.956510 7.074044 8.928453 7.173715 33 H 5.731539 7.623335 7.225601 11.307138 8.092890 34 H 2.423351 4.173124 3.158014 7.099947 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379877 5.139678 5.008894 9.885333 6.130763 45 H 2.556636 3.927237 3.540243 8.132812 4.485811 46 H 2.766988 4.796141 4.187584 8.573774 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922403 6.712253 27 C 8.698110 9.605298 9.359047 8.136743 7.052746 28 C 10.081359 10.988516 10.717455 9.472965 8.413601 29 C 10.846728 11.853564 11.708561 10.518375 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131653 31 C 8.978968 10.109966 10.189791 9.146840 7.884967 32 H 7.949484 8.401460 8.133994 7.370547 6.859992 33 H 9.105764 10.072954 10.137841 9.239501 8.180901 34 H 5.103121 5.998755 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932189 4.252798 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662785 7.388716 6.406045 42 H 11.923792 12.919524 12.745444 11.534550 10.415748 43 H 11.065128 12.224319 12.325075 11.274992 10.012239 44 H 7.095246 8.253983 8.567304 7.791126 6.554757 45 H 5.426151 6.526783 6.825710 6.107315 4.917485 46 H 6.440694 7.428283 7.307519 6.150607 4.920033 47 H 6.779501 7.936293 8.091805 7.127111 5.814752 48 H 7.831953 8.934990 8.935001 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616161 6.435957 7.197625 7.207248 33 H 3.174617 3.708392 4.122275 4.110040 3.623814 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044026 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340701 9.143847 10.514472 11.166419 10.527517 38 H 10.055657 10.629287 12.014873 12.850657 12.390293 39 H 8.144553 8.173860 9.455361 10.592946 10.578262 40 H 5.893370 6.117205 7.455054 8.467708 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544436 5.215891 5.207856 37 H 9.150440 8.404840 9.278440 5.631464 6.818161 38 H 11.044713 9.156542 10.911009 7.022237 8.942657 39 H 9.441081 7.424498 9.518382 5.019112 8.084069 40 H 7.126767 6.495610 7.597894 2.752080 5.630502 41 H 3.369655 5.280512 4.270782 3.172618 4.523839 42 H 3.390749 7.978799 4.877120 6.933497 6.066687 43 H 2.136509 7.995333 4.120214 6.556890 4.579167 44 H 2.813195 5.156272 2.673723 3.644923 2.556435 45 H 4.109458 4.603102 3.785193 2.558545 3.022977 46 H 4.246883 7.426934 6.270696 2.645808 3.063032 47 H 4.426063 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749567 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804027 10.085846 7.324228 5.425744 42 H 11.096140 12.249467 13.921999 11.567507 9.485536 43 H 9.734758 11.177374 13.144216 11.543576 9.235697 44 H 6.030575 7.107199 9.061256 8.306258 6.113488 45 H 4.832611 5.528744 7.345058 6.678530 4.606696 46 H 5.807060 6.876306 8.453200 6.377303 4.041494 47 H 5.372210 6.965022 8.865001 7.545785 5.158441 48 H 6.702998 8.111932 9.924024 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557343 5.128182 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658332199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000033 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3139 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2610 480. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000085 0.000000685 0.000000413 2 9 0.000000373 0.000001082 0.000000673 3 9 -0.000000421 0.000000316 -0.000000140 4 8 -0.000000090 -0.000000112 -0.000000103 5 7 0.000000593 -0.000000304 0.000000466 6 7 0.000000691 -0.000000505 0.000000153 7 7 0.000001297 -0.000000569 0.000000516 8 7 -0.000000094 0.000000033 -0.000000192 9 7 -0.000000430 -0.000002061 -0.000001170 10 6 0.000000947 -0.000000662 0.000000086 11 6 0.000000880 -0.000000183 0.000000489 12 6 0.000000548 0.000000241 0.000000326 13 6 -0.000000026 0.000000329 0.000000172 14 6 -0.000000186 0.000000579 0.000000156 15 6 -0.000000674 0.000000891 -0.000000006 16 6 -0.000000217 0.000000509 0.000000180 17 6 -0.000000114 0.000000309 0.000000080 18 6 -0.000000163 -0.000000003 -0.000000051 19 6 -0.000000313 -0.000001721 -0.000000929 20 6 -0.000000174 -0.000000489 -0.000000390 21 6 -0.000000068 -0.000000632 -0.000000272 22 6 -0.000000177 -0.000001041 -0.000000491 23 6 -0.000000247 -0.000001346 -0.000000734 24 6 -0.000000423 -0.000001124 -0.000000795 25 6 -0.000000433 -0.000000695 -0.000000608 26 6 -0.000000047 0.000000538 0.000000196 27 6 -0.000000202 0.000000315 0.000000036 28 6 -0.000000320 0.000000571 0.000000051 29 6 -0.000000088 0.000000885 0.000000322 30 6 0.000000073 0.000001083 0.000000591 31 6 0.000000055 0.000000933 0.000000459 32 1 0.000000999 -0.000001157 0.000000093 33 1 0.000000884 0.000000236 0.000000571 34 1 -0.000000156 -0.000000150 -0.000000141 35 1 -0.000000028 0.000000958 0.000000390 36 1 0.000000000 0.000000284 0.000000118 37 1 0.000000141 -0.000000487 -0.000000116 38 1 0.000000014 -0.000001182 -0.000000495 39 1 -0.000000608 -0.000001328 -0.000000965 40 1 -0.000000497 -0.000000603 -0.000000567 41 1 -0.000000350 0.000000043 -0.000000167 42 1 -0.000000162 0.000001042 0.000000363 43 1 0.000000199 0.000001393 0.000000726 44 1 0.000000648 0.000000482 0.000000616 45 1 0.000000538 0.000000046 0.000000318 46 1 -0.000000784 0.000000538 -0.000000226 47 1 -0.000000783 0.000001047 -0.000000013 48 1 -0.000000689 0.000000988 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 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= 5.05D-11 DEPred=-2.22D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00401 0.00506 Eigenvalues --- 0.00796 0.00942 0.01194 0.01417 0.01624 Eigenvalues --- 0.01797 0.01917 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02300 0.02395 Eigenvalues --- 0.02485 0.02498 0.03106 0.04617 0.04631 Eigenvalues --- 0.04877 0.05097 0.05431 0.05538 0.05580 Eigenvalues --- 0.05756 0.05987 0.06555 0.06714 0.07073 Eigenvalues --- 0.07415 0.08531 0.08563 0.09828 0.12590 Eigenvalues --- 0.14925 0.15547 0.15813 0.15863 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16012 Eigenvalues --- 0.16020 0.16102 0.16162 0.16869 0.18372 Eigenvalues --- 0.18836 0.19303 0.20634 0.22008 0.22088 Eigenvalues --- 0.22359 0.22923 0.23066 0.23362 0.23861 Eigenvalues --- 0.24026 0.24621 0.24741 0.24853 0.24965 Eigenvalues --- 0.25074 0.25134 0.25805 0.26037 0.26755 Eigenvalues --- 0.27420 0.29208 0.29410 0.29489 0.31100 Eigenvalues --- 0.32383 0.33470 0.34426 0.34486 0.34524 Eigenvalues --- 0.34588 0.34699 0.34814 0.35246 0.35333 Eigenvalues --- 0.35414 0.35455 0.35469 0.35491 0.35558 Eigenvalues --- 0.35689 0.35964 0.35979 0.36374 0.36767 Eigenvalues --- 0.39741 0.40243 0.40933 0.41756 0.42328 Eigenvalues --- 0.42869 0.44090 0.45366 0.45667 0.46554 Eigenvalues --- 0.46718 0.46815 0.47459 0.47537 0.47835 Eigenvalues --- 0.47988 0.48372 0.49160 0.50947 0.51564 Eigenvalues --- 0.52213 0.53644 0.54214 0.56062 0.59233 Eigenvalues --- 0.63130 0.67525 1.25905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.72558521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90027364D-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 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03877 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.134354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391330 9.345236 -0.041478 4 8 0 1.083780 8.428253 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941221 5.939061 7 7 0 2.681284 12.651149 4.565563 8 7 0 -0.489327 7.380105 6.492309 9 7 0 3.766283 4.199790 11.972320 10 6 0 3.039742 11.827500 5.584275 11 6 0 1.459770 12.231652 4.281603 12 6 0 -0.109699 10.439044 5.114162 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369745 7.119391 3.455924 16 6 0 -1.475307 7.895681 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110580 6.362885 10.063664 22 6 0 0.820026 5.787033 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265924 5.345694 9.012287 25 6 0 1.325498 5.920953 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303022 9.709453 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779367 10.860556 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884485 6.084743 33 1 0 0.801805 12.632159 3.523081 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070017 8.960872 37 1 0 -1.020677 6.776264 10.485666 38 1 0 0.630839 5.739750 11.979821 39 1 0 3.190886 4.948684 8.607844 40 1 0 1.514004 5.969818 7.105386 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462292 10.806133 -0.986515 43 1 0 -1.565892 11.471805 0.357050 44 1 0 -0.941704 11.087871 4.836170 45 1 0 -0.251744 10.115182 6.146550 46 1 0 -0.490044 6.497025 3.635562 47 1 0 -2.265124 6.519467 3.637553 48 1 0 -1.371474 7.427378 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884225 5.610094 2.852444 0.000000 6 N 5.938701 5.186195 6.195536 3.086660 1.350503 7 N 7.633027 5.326151 5.677848 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699491 13.141441 9.011227 10.179114 10 C 7.218946 5.844677 6.183136 4.074170 2.083204 11 C 6.596125 4.018626 5.280931 3.827114 1.345686 12 C 4.088700 3.015388 5.833711 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233802 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358971 8.775469 4.072177 5.347672 19 C 8.188864 11.582969 12.242063 7.976605 9.179394 20 C 3.982864 7.642705 9.471929 4.748865 6.060385 21 C 4.699270 8.734473 10.829029 6.071515 7.054139 22 C 6.073827 9.959787 11.624423 6.958450 7.964913 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316361 9.898622 5.606798 7.152358 25 C 4.981853 7.997026 8.962256 4.468927 6.128798 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595401 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919652 6.823302 4.796609 3.125399 33 H 6.777017 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746295 11.360554 6.574125 7.303938 38 H 6.770109 10.822131 12.673219 7.979482 8.812699 39 H 7.122449 9.755100 9.735488 5.794978 7.480477 40 H 4.926403 7.377016 7.952410 3.621976 5.632810 41 H 6.561007 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555517 4.510069 5.769515 5.444168 44 H 4.150767 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189939 47 H 3.463533 4.388896 6.572884 3.945793 5.962632 48 H 4.611345 3.467518 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194520 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356846 2.087248 12 C 2.434926 3.603325 3.376465 10.049172 3.473873 13 C 3.297991 4.422654 2.970480 10.011692 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364935 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261216 10.413675 6.486659 1.163213 9.127027 20 C 5.643479 7.883084 2.462904 5.393122 6.869678 21 C 6.555431 8.807149 3.732662 4.832392 7.736373 22 C 7.280701 9.532495 4.877859 3.510305 8.355126 23 C 7.207145 9.422958 5.089863 2.592214 8.191090 24 C 6.385480 8.562449 4.252120 3.510837 7.373185 25 C 5.552378 7.754978 2.871218 4.833496 6.672478 26 C 4.023525 4.382584 4.427012 11.345338 4.659437 27 C 4.397583 4.502675 5.181883 11.508991 4.787745 28 C 5.483280 5.080319 6.531367 12.821913 5.635126 29 C 6.175891 5.530415 7.208054 13.915186 6.306061 30 C 5.916256 5.428603 6.690524 13.790190 6.208619 31 C 4.909041 4.873732 5.365996 12.571948 5.434542 32 H 2.101061 2.151171 6.370654 9.683567 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057381 1.907184 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144498 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922216 9.125043 4.073557 5.635898 8.125615 38 H 8.110497 10.341323 5.835951 3.493214 9.152405 39 H 6.645893 8.713649 4.891959 3.494514 7.515512 40 H 5.142871 7.242473 2.525492 5.647372 6.241321 41 H 4.189018 4.576920 4.923686 10.699239 4.595906 42 H 7.123777 6.257282 8.281066 14.916151 7.131741 43 H 6.713190 6.094337 7.452678 14.704721 6.975835 44 H 3.262785 3.955136 4.085948 10.978864 4.118085 45 H 2.525233 4.187278 2.767063 9.223666 3.752608 46 H 5.647847 6.985374 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752842 48 H 6.086693 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681097 4.387805 4.270113 3.670762 4.346680 19 C 10.394369 8.972018 8.927987 8.919926 9.263364 20 C 7.400316 5.369023 5.282777 4.933532 5.478278 21 C 8.386934 6.411914 6.528318 6.146298 6.769049 22 C 9.269082 7.492024 7.594900 7.344596 7.885182 23 C 9.275478 7.683391 7.628971 7.543356 7.934261 24 C 8.393192 6.839676 6.597865 6.599028 6.872937 25 C 7.414696 5.641186 5.342655 5.237057 5.562504 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715296 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131693 5.747491 5.877008 4.951738 5.671654 37 H 8.625792 6.564975 6.820685 6.312893 7.046763 38 H 10.104181 8.352786 8.556455 8.275307 8.863553 39 H 8.646082 7.296829 6.938987 7.074720 7.214819 40 H 6.869298 5.155130 4.627019 4.613640 4.791253 41 H 4.047373 3.828739 2.726234 3.862667 3.817594 42 H 5.547985 6.138419 5.438442 6.176501 6.056706 43 H 5.013394 5.081064 4.701136 5.099706 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853599 8.745243 29 C 6.579276 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491682 7.770011 32 H 6.777549 7.956501 7.074028 8.928413 7.173692 33 H 5.731543 7.623354 7.225607 11.307122 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592438 2.152616 41 H 4.888030 7.130782 6.269193 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139697 5.008907 9.885337 6.130773 45 H 2.556637 3.927249 3.540251 8.132816 4.485819 46 H 2.766988 4.796136 4.187584 8.573778 5.083938 47 H 2.690421 4.482092 4.395357 9.435865 5.582049 48 H 3.436362 5.706846 5.403190 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031113 7.922389 6.712239 27 C 8.698121 9.605306 9.359044 8.136728 7.052731 28 C 10.081370 10.988525 10.717452 9.472950 8.413586 29 C 10.846739 11.853573 11.708559 10.518361 9.377562 30 C 10.332330 11.439321 11.457320 10.361675 9.131640 31 C 8.978982 10.109977 10.189790 9.146828 7.884954 32 H 7.949493 8.401462 8.133958 7.370476 6.859925 33 H 9.105793 10.072975 10.137829 9.239458 8.180861 34 H 5.103132 5.998764 5.846268 4.729817 3.535620 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923804 12.919533 12.745442 11.534536 10.415734 43 H 11.065142 12.224330 12.325075 11.274980 10.012227 44 H 7.095277 8.254009 8.567310 7.791112 6.554742 45 H 5.426181 6.526808 6.825715 6.107300 4.917467 46 H 6.440689 7.428280 7.307522 6.150617 4.920043 47 H 6.779490 7.936285 8.091808 7.127124 5.814766 48 H 7.831951 8.934988 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616181 6.435983 7.197652 7.207270 33 H 3.174599 3.708360 4.122243 4.110018 3.623805 34 H 3.195848 3.611658 4.996594 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340725 9.143869 10.514493 11.166441 10.527541 38 H 10.055674 10.629303 12.014889 12.850673 12.390311 39 H 8.144529 8.173835 9.455335 10.592922 10.578240 40 H 5.893342 6.117175 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761239 8.544460 5.215893 5.207856 37 H 9.150464 8.404879 9.278499 5.631484 6.818171 38 H 11.044731 9.156565 10.911049 7.022251 8.942663 39 H 9.441058 7.424396 9.518314 5.019089 8.084062 40 H 7.126742 6.495512 7.597824 2.752044 5.630494 41 H 3.369655 5.280529 4.270746 3.172617 4.523839 42 H 3.390749 7.978828 4.877099 6.933497 6.066687 43 H 2.136509 7.995356 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426933 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839895 3.874001 2.512152 48 H 3.062201 7.887414 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324200 5.425711 42 H 11.096141 12.249489 13.922016 11.567483 9.485511 43 H 9.734762 11.177399 13.144234 11.543554 9.235674 44 H 6.030595 7.107250 9.061294 8.306229 6.113453 45 H 4.832624 5.528794 7.345094 6.678500 4.606656 46 H 5.807054 6.876298 8.453194 6.377318 4.041514 47 H 5.372200 6.965002 8.864987 7.545806 5.158468 48 H 6.702992 8.111927 9.924021 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566521 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896097 6.869957 5.981328 4.904941 4.824721 48 H 3.557340 5.128177 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660453200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000074 0.000000749 0.000000302 2 9 0.000000296 0.000001110 0.000000655 3 9 -0.000000459 0.000000345 -0.000000132 4 8 -0.000000159 -0.000000006 -0.000000237 5 7 0.000000841 0.000000013 0.000000258 6 7 0.000000808 -0.000000667 0.000000253 7 7 0.000000870 -0.000000463 0.000000211 8 7 -0.000000302 0.000000102 -0.000000035 9 7 -0.000000417 -0.000002062 -0.000001157 10 6 0.000000894 -0.000000949 0.000000330 11 6 0.000000862 -0.000000096 0.000000512 12 6 0.000000535 0.000000088 0.000000365 13 6 0.000000097 0.000000431 0.000000148 14 6 -0.000000193 0.000000613 0.000000201 15 6 -0.000000641 0.000000789 -0.000000014 16 6 -0.000000060 0.000000410 0.000000093 17 6 0.000000041 0.000000319 0.000000055 18 6 -0.000000096 -0.000000130 -0.000000052 19 6 -0.000000377 -0.000001715 -0.000000988 20 6 -0.000000201 -0.000000447 -0.000000314 21 6 -0.000000013 -0.000000649 -0.000000358 22 6 0.000000011 -0.000001063 -0.000000561 23 6 -0.000000377 -0.000001265 -0.000000752 24 6 -0.000000519 -0.000001141 -0.000000761 25 6 -0.000000361 -0.000000766 -0.000000505 26 6 0.000000025 0.000000507 0.000000238 27 6 -0.000000216 0.000000345 0.000000011 28 6 -0.000000280 0.000000506 0.000000128 29 6 -0.000000111 0.000000915 0.000000311 30 6 0.000000079 0.000001100 0.000000512 31 6 0.000000115 0.000000928 0.000000475 32 1 0.000001080 -0.000001128 0.000000117 33 1 0.000000970 0.000000173 0.000000685 34 1 -0.000000214 -0.000000161 -0.000000060 35 1 -0.000000037 0.000000959 0.000000398 36 1 0.000000041 0.000000277 0.000000173 37 1 0.000000123 -0.000000429 -0.000000116 38 1 0.000000035 -0.000001164 -0.000000509 39 1 -0.000000634 -0.000001348 -0.000000945 40 1 -0.000000534 -0.000000627 -0.000000578 41 1 -0.000000345 0.000000055 -0.000000183 42 1 -0.000000159 0.000001037 0.000000369 43 1 0.000000191 0.000001393 0.000000731 44 1 0.000000655 0.000000456 0.000000567 45 1 0.000000531 0.000000078 0.000000366 46 1 -0.000000816 0.000000549 -0.000000242 47 1 -0.000000809 0.000001030 -0.000000013 48 1 -0.000000698 0.000000999 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 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 0.000000195 RMS 0.000000039 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= -5.00D-12 DEPred=-1.13D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00483 Eigenvalues --- 0.00801 0.00945 0.01211 0.01410 0.01625 Eigenvalues --- 0.01797 0.01918 0.02043 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02485 0.02499 0.03111 0.04623 0.04631 Eigenvalues --- 0.04902 0.05101 0.05424 0.05539 0.05581 Eigenvalues --- 0.05737 0.05999 0.06565 0.06717 0.07068 Eigenvalues --- 0.07413 0.08534 0.08560 0.09838 0.12590 Eigenvalues --- 0.14925 0.15550 0.15822 0.15872 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16012 Eigenvalues --- 0.16020 0.16104 0.16160 0.16858 0.18433 Eigenvalues --- 0.18865 0.19294 0.20688 0.22016 0.22126 Eigenvalues --- 0.22390 0.22928 0.23080 0.23351 0.23853 Eigenvalues --- 0.24021 0.24628 0.24744 0.24856 0.24963 Eigenvalues --- 0.25075 0.25127 0.25803 0.26034 0.26764 Eigenvalues --- 0.27426 0.29193 0.29408 0.29492 0.31095 Eigenvalues --- 0.32385 0.33463 0.34439 0.34491 0.34526 Eigenvalues --- 0.34600 0.34697 0.34815 0.35253 0.35334 Eigenvalues --- 0.35414 0.35455 0.35469 0.35491 0.35561 Eigenvalues --- 0.35691 0.35962 0.35966 0.36371 0.36777 Eigenvalues --- 0.39743 0.40266 0.40917 0.41753 0.42333 Eigenvalues --- 0.42882 0.44122 0.45366 0.45749 0.46552 Eigenvalues --- 0.46753 0.46818 0.47476 0.47536 0.47856 Eigenvalues --- 0.47991 0.48351 0.49180 0.50922 0.51584 Eigenvalues --- 0.52250 0.53650 0.54210 0.56049 0.59253 Eigenvalues --- 0.63117 0.67552 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.41985211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88646767D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.467819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584263 11 6 0 1.459744 12.231670 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352524 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820041 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084721 33 1 0 0.801768 12.632182 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020645 6.776330 10.485672 38 1 0 0.630867 5.739810 11.979829 39 1 0 3.190851 4.948610 8.607836 40 1 0 1.513974 5.969751 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 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6.346396 9.526118 4.977103 5.927553 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624415 6.958441 7.964897 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823276 4.796611 3.125399 33 H 6.776995 3.412358 5.102634 4.320797 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231553 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851073 37 H 4.423458 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735512 5.795002 7.480531 40 H 4.926400 7.377037 7.952435 3.622010 5.632871 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877528 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316430 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388897 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555415 8.807130 3.732659 4.832392 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191115 24 C 6.385523 8.562504 4.252122 3.510837 7.373241 25 C 5.552423 7.755029 2.871222 4.833496 6.672532 26 C 4.023512 4.382583 4.427012 11.345340 4.659428 27 C 4.397565 4.502679 5.181884 11.508994 4.787733 28 C 5.483260 5.080319 6.531368 12.821916 5.635109 29 C 6.175873 5.530408 7.208054 13.915189 6.306042 30 C 5.916242 5.428593 6.690524 13.790192 6.208603 31 C 4.909030 4.873723 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717423 8.207882 37 H 6.922178 9.124995 4.073550 5.635899 8.125574 38 H 8.110472 10.341293 5.835948 3.493214 9.152380 39 H 6.645957 8.713732 4.891963 3.494513 7.515594 40 H 5.142942 7.242555 2.525498 5.647372 6.241404 41 H 4.189000 4.576931 4.923688 10.699243 4.595897 42 H 7.123757 6.257274 8.281067 14.916153 7.131721 43 H 6.713178 6.094322 7.452678 14.704722 6.975818 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187277 2.767062 9.223663 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752844 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817712 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394387 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478278 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492004 7.594889 7.344592 7.885184 23 C 9.275492 7.683389 7.628971 7.543355 7.934258 24 C 8.393234 6.839694 6.597877 6.599031 6.872929 25 C 7.414737 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127944 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625742 6.564933 6.820661 6.312885 7.046769 38 H 10.104148 8.352756 8.556439 8.275302 8.863557 39 H 8.646149 7.296861 6.939008 7.074724 7.214808 40 H 6.869368 5.155170 4.627046 4.613647 4.791240 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928449 7.173712 33 H 5.731540 7.623336 7.225602 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139679 5.008895 9.885334 6.130764 45 H 2.556636 3.927238 3.540243 8.132813 4.485812 46 H 2.766988 4.796141 4.187584 8.573774 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853564 11.708560 10.518373 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133990 7.370540 6.859985 33 H 9.105766 10.072956 10.137840 9.239497 8.180897 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923793 12.919524 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274991 10.012238 44 H 7.095249 8.253986 8.567305 7.791125 6.554756 45 H 5.426154 6.526785 6.825710 6.107314 4.917484 46 H 6.440693 7.428283 7.307519 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935001 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435959 7.197628 7.207250 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044026 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514473 11.166421 10.527519 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144550 8.173858 9.455358 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666401 3.192203 3.926327 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860995 8.761245 8.544438 5.215891 5.207856 37 H 9.150442 8.404843 9.278445 5.631465 6.818162 38 H 11.044715 9.156544 10.911012 7.022238 8.942658 39 H 9.441078 7.424489 9.518376 5.019110 8.084068 40 H 7.126765 6.495601 7.597888 2.752077 5.630501 41 H 3.369655 5.280513 4.270779 3.172618 4.523839 42 H 3.390749 7.978802 4.877119 6.933497 6.066687 43 H 2.136509 7.995336 4.120214 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644924 2.556435 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426934 6.270694 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567504 9.485534 43 H 9.734759 11.177376 13.144218 11.543574 9.235694 44 H 6.030576 7.107204 9.061260 8.306255 6.113485 45 H 4.832612 5.528748 7.345061 6.678528 4.606693 46 H 5.807060 6.876305 8.453200 6.377304 4.041495 47 H 5.372209 6.965020 8.865000 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904937 4.824723 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658748277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000020 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000058 0.000000693 0.000000380 2 9 0.000000359 0.000001092 0.000000671 3 9 -0.000000428 0.000000319 -0.000000136 4 8 -0.000000121 -0.000000092 -0.000000093 5 7 0.000000651 -0.000000299 0.000000481 6 7 0.000000652 -0.000000470 0.000000086 7 7 0.000001287 -0.000000501 0.000000454 8 7 -0.000000154 0.000000062 -0.000000190 9 7 -0.000000383 -0.000002085 -0.000001127 10 6 0.000000943 -0.000000749 0.000000174 11 6 0.000000856 -0.000000231 0.000000514 12 6 0.000000562 0.000000242 0.000000353 13 6 -0.000000009 0.000000337 0.000000170 14 6 -0.000000194 0.000000617 0.000000161 15 6 -0.000000660 0.000000866 -0.000000013 16 6 -0.000000151 0.000000482 0.000000175 17 6 -0.000000114 0.000000296 0.000000113 18 6 -0.000000162 0.000000007 -0.000000115 19 6 -0.000000585 -0.000001565 -0.000001175 20 6 -0.000000176 -0.000000492 -0.000000362 21 6 -0.000000040 -0.000000660 -0.000000201 22 6 0.000000015 -0.000001123 -0.000000560 23 6 -0.000000180 -0.000001380 -0.000000664 24 6 -0.000000451 -0.000001142 -0.000000593 25 6 -0.000000357 -0.000000736 -0.000000591 26 6 -0.000000043 0.000000530 0.000000204 27 6 -0.000000221 0.000000323 0.000000041 28 6 -0.000000299 0.000000553 0.000000059 29 6 -0.000000102 0.000000894 0.000000319 30 6 0.000000066 0.000001089 0.000000579 31 6 0.000000084 0.000000918 0.000000466 32 1 0.000001010 -0.000001142 0.000000088 33 1 0.000000895 0.000000230 0.000000568 34 1 -0.000000150 -0.000000147 -0.000000157 35 1 -0.000000030 0.000000949 0.000000393 36 1 0.000000006 0.000000282 0.000000129 37 1 0.000000116 -0.000000480 -0.000000126 38 1 -0.000000005 -0.000001180 -0.000000533 39 1 -0.000000637 -0.000001298 -0.000000972 40 1 -0.000000507 -0.000000585 -0.000000584 41 1 -0.000000342 0.000000041 -0.000000173 42 1 -0.000000161 0.000001041 0.000000362 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000644 0.000000479 0.000000609 45 1 0.000000535 0.000000049 0.000000310 46 1 -0.000000794 0.000000538 -0.000000230 47 1 -0.000000790 0.000001044 -0.000000011 48 1 -0.000000692 0.000000989 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 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 0.000000293 RMS 0.000000048 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= -5.41D-11 DEPred=-9.47D-12 R= 5.72D+00 Trust test= 5.72D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00400 0.00518 Eigenvalues --- 0.00794 0.00940 0.01187 0.01420 0.01624 Eigenvalues --- 0.01797 0.01918 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02167 0.02175 0.02184 Eigenvalues --- 0.02191 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02300 0.02394 Eigenvalues --- 0.02485 0.02498 0.03104 0.04616 0.04632 Eigenvalues --- 0.04867 0.05099 0.05435 0.05539 0.05579 Eigenvalues --- 0.05767 0.05981 0.06545 0.06718 0.07078 Eigenvalues --- 0.07414 0.08532 0.08563 0.09825 0.12595 Eigenvalues --- 0.14946 0.15546 0.15807 0.15857 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16020 0.16103 0.16163 0.16869 0.18349 Eigenvalues --- 0.18838 0.19301 0.20655 0.22001 0.22073 Eigenvalues --- 0.22339 0.22926 0.23059 0.23364 0.23859 Eigenvalues --- 0.24019 0.24615 0.24742 0.24852 0.24965 Eigenvalues --- 0.25075 0.25133 0.25807 0.26036 0.26743 Eigenvalues --- 0.27419 0.29220 0.29408 0.29492 0.31105 Eigenvalues --- 0.32391 0.33472 0.34422 0.34484 0.34522 Eigenvalues --- 0.34578 0.34698 0.34814 0.35252 0.35334 Eigenvalues --- 0.35414 0.35454 0.35468 0.35492 0.35564 Eigenvalues --- 0.35690 0.35963 0.35985 0.36363 0.36776 Eigenvalues --- 0.39732 0.40263 0.40824 0.41746 0.42334 Eigenvalues --- 0.42871 0.44088 0.45363 0.45746 0.46556 Eigenvalues --- 0.46723 0.46816 0.47477 0.47535 0.47856 Eigenvalues --- 0.47989 0.48354 0.49165 0.50887 0.51545 Eigenvalues --- 0.52197 0.53641 0.54198 0.56062 0.59239 Eigenvalues --- 0.63174 0.67522 1.25875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.56065613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89907904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 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0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 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-3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.955922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391325 9.345229 -0.041481 4 8 0 1.083779 8.428254 4.480559 5 7 0 1.110907 11.214543 5.090710 6 7 0 2.125523 10.941222 5.939066 7 7 0 2.681294 12.651140 4.565562 8 7 0 -0.489327 7.380109 6.492310 9 7 0 3.766285 4.199793 11.972320 10 6 0 3.039745 11.827496 5.584280 11 6 0 1.459780 12.231645 4.281598 12 6 0 -0.109698 10.439047 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344519 4.379681 15 6 0 -1.369749 7.119394 3.455925 16 6 0 -1.475308 7.895684 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030405 7.772168 19 6 0 2.981167 4.681843 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110587 6.362869 10.063662 22 6 0 0.820019 5.787017 10.912852 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265932 5.345713 9.012289 25 6 0 1.325507 5.920970 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974628 28 6 0 1.303019 9.709449 0.659608 29 6 0 0.339168 10.493148 0.044162 30 6 0 -0.779369 10.860556 0.785694 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997286 11.884480 6.084751 33 1 0 0.801820 12.632150 3.523071 34 1 0 0.898478 7.980581 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020691 6.776234 10.485664 38 1 0 0.630826 5.739722 11.979817 39 1 0 3.190901 4.948716 8.607848 40 1 0 1.514019 5.969848 7.105391 41 1 0 1.960984 8.672028 2.421734 42 1 0 0.462288 10.806128 -0.986517 43 1 0 -1.565893 11.471805 0.357049 44 1 0 -0.941701 11.087876 4.836167 45 1 0 -0.251745 10.115186 6.146549 46 1 0 -0.490048 6.497028 3.635563 47 1 0 -2.265128 6.519470 3.637556 48 1 0 -1.371479 7.427380 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610096 2.852441 0.000000 6 N 5.938701 5.186197 6.195545 3.086661 1.350503 7 N 7.633032 5.326155 5.677848 4.515755 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384988 9 N 9.349224 12.699491 13.141440 9.011227 10.179111 10 C 7.218947 5.844680 6.183144 4.074168 2.083204 11 C 6.596131 4.018630 5.280926 3.827107 1.345686 12 C 4.088705 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715536 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233804 7.162034 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347673 19 C 8.188863 11.582969 12.242062 7.976604 9.179391 20 C 3.982864 7.642707 9.471928 4.748866 6.060385 21 C 4.699270 8.734479 10.829033 6.071521 7.054151 22 C 6.073826 9.959792 11.624426 6.958455 7.964922 23 C 6.764675 10.225738 11.204116 6.763245 8.012185 24 C 6.297187 9.316357 9.898616 5.606793 7.152345 25 C 4.981854 7.997022 8.962250 4.468921 6.128784 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595401 4.078187 1.344839 4.035987 4.683682 29 C 7.844068 3.617362 2.352956 4.949732 5.155932 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919656 6.823314 4.796608 3.125399 33 H 6.777025 3.412373 5.102588 4.320767 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249758 35 H 2.845821 2.292980 6.231552 3.357358 4.114144 36 H 2.448617 7.257326 10.605956 6.040883 6.851087 37 H 4.423457 8.746306 11.360562 6.574135 7.303960 38 H 6.770108 10.822140 12.673226 7.979489 8.812715 39 H 7.122450 9.755092 9.735478 5.794968 7.480455 40 H 4.926405 7.377008 7.952398 3.621962 5.632784 41 H 6.561006 4.513734 2.589559 2.251150 3.782915 42 H 8.877529 4.504718 2.597788 5.994119 6.125373 43 H 7.374190 2.555517 4.510069 5.769515 5.444170 44 H 4.150774 2.316427 6.159329 3.361936 2.072206 45 H 3.497302 3.846042 6.772766 2.721191 2.044554 46 H 4.208509 4.651707 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572882 3.945794 5.962631 48 H 4.611342 3.467518 4.882057 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194515 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749619 9.975809 0.000000 11 C 2.203544 1.322387 5.676590 11.356840 2.087248 12 C 2.434925 3.603325 3.376465 10.049173 3.473873 13 C 3.297993 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743629 6.945679 3.172183 10.364936 6.792625 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044455 2.306737 7.760532 7.354309 18 C 5.252826 7.378638 1.378670 6.862467 6.560365 19 C 8.261211 10.413667 6.486658 1.163213 9.127018 20 C 5.643476 7.883081 2.462904 5.393121 6.869674 21 C 6.555441 8.807160 3.732664 4.832392 7.736382 22 C 7.280708 9.532503 4.877860 3.510305 8.355133 23 C 7.207141 9.422951 5.089863 2.592214 8.191083 24 C 6.385463 8.562429 4.252119 3.510836 7.373164 25 C 5.552361 7.754957 2.871217 4.833495 6.672457 26 C 4.023529 4.382584 4.427012 11.345338 4.659441 27 C 4.397591 4.502674 5.181882 11.508991 4.787751 28 C 5.483288 5.080321 6.531366 12.821913 5.635134 29 C 6.175899 5.530419 7.208053 13.915186 6.306069 30 C 5.916262 5.428608 6.690524 13.790190 6.208626 31 C 4.909045 4.873735 5.365997 12.571948 5.434547 32 H 2.101061 2.151171 6.370649 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299696 3.147119 34 H 3.262192 5.057375 1.907183 8.163212 4.410033 35 H 5.086770 6.131264 3.322081 10.947799 6.144498 36 H 6.908764 8.932606 3.350793 7.717428 8.207883 37 H 6.922235 9.125066 4.073560 5.635897 8.125636 38 H 8.110512 10.341340 5.835953 3.493214 9.152420 39 H 6.645867 8.713616 4.891957 3.494514 7.515479 40 H 5.142840 7.242439 2.525489 5.647371 6.241286 41 H 4.189026 4.576917 4.923685 10.699238 4.595911 42 H 7.123785 6.257286 8.281065 14.916150 7.131749 43 H 6.713195 6.094342 7.452678 14.704721 6.975842 44 H 3.262784 3.955138 4.085950 10.978866 4.118085 45 H 2.525230 4.187278 2.767064 9.223668 3.752607 46 H 5.647849 6.985371 2.990123 9.638214 6.683624 47 H 6.642789 7.932569 3.470416 10.546428 7.752841 48 H 6.086696 6.954836 4.179220 11.326924 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789579 4.817718 3.915581 4.672528 18 C 6.681098 4.387808 4.270114 3.670762 4.346679 19 C 10.394365 8.972019 8.927987 8.919926 9.263364 20 C 7.400315 5.369025 5.282778 4.933533 5.478278 21 C 8.386946 6.411926 6.528324 6.146300 6.769048 22 C 9.269091 7.492034 7.594905 7.344597 7.885180 23 C 9.275474 7.683392 7.628972 7.543356 7.934262 24 C 8.393175 6.839670 6.597860 6.599028 6.872940 25 C 7.414679 5.641178 5.342650 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534616 3.622772 3.664300 28 C 4.416431 4.729812 3.809708 4.770105 4.655262 29 C 4.715295 5.090117 4.354551 5.125931 5.093402 30 C 4.372073 4.400200 3.851722 4.424443 4.634110 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601511 4.874298 5.925428 34 H 4.414286 2.665913 1.923667 2.470373 3.065771 35 H 4.906064 2.736169 2.168898 1.093365 2.154236 36 H 8.131699 5.747496 5.877010 4.951738 5.671651 37 H 8.625815 6.564995 6.820695 6.312897 7.046760 38 H 10.104198 8.352800 8.556463 8.275309 8.863550 39 H 8.646055 7.296817 6.938979 7.074718 7.214823 40 H 6.869269 5.155113 4.627007 4.613638 4.791259 41 H 4.047366 3.828739 2.726234 3.862666 3.817592 42 H 5.547984 6.138420 5.438442 6.176501 6.056704 43 H 5.013397 5.081064 4.701136 5.099707 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179013 46 H 6.091390 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717696 1.403234 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764672 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519516 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579275 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730873 9.097430 31 C 4.534346 6.862833 6.616153 11.491682 7.770012 32 H 6.777547 7.956500 7.074024 8.928402 7.173686 33 H 5.731544 7.623361 7.225609 11.307118 8.092889 34 H 2.423350 4.173126 3.158015 7.099945 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702966 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888029 7.130782 6.269193 9.752746 6.897544 42 H 7.643360 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787500 8.671945 13.627233 9.876281 44 H 3.379890 5.139704 5.008912 9.885339 6.130777 45 H 2.556638 3.927254 3.540255 8.132819 4.485822 46 H 2.766988 4.796133 4.187583 8.573779 5.083938 47 H 2.690420 4.482088 4.395355 9.435866 5.582049 48 H 3.436362 5.706844 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031113 7.922385 6.712234 27 C 8.698126 9.605311 9.359044 8.136723 7.052725 28 C 10.081375 10.988529 10.717452 9.472945 8.413580 29 C 10.846745 11.853578 11.708559 10.518356 9.377557 30 C 10.332336 11.439326 11.457320 10.361671 9.131635 31 C 8.978988 10.109982 10.189791 9.146824 7.884950 32 H 7.949500 8.401467 8.133948 7.370451 6.859902 33 H 9.105807 10.072986 10.137827 9.239444 8.180846 34 H 5.103137 5.998769 5.846268 4.729813 3.535614 35 H 6.804426 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662782 7.388694 6.406022 42 H 11.923809 12.919537 12.745442 11.534531 10.415729 43 H 11.065148 12.224335 12.325075 11.274976 10.012223 44 H 7.095290 8.254021 8.567313 7.791107 6.554737 45 H 5.426195 6.526819 6.825718 6.107294 4.917460 46 H 6.440687 7.428278 7.307523 6.150621 4.920047 47 H 6.779485 7.936281 8.091809 7.127129 5.814772 48 H 7.831950 8.934988 8.935004 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627581 5.616189 6.435993 7.197662 7.207279 33 H 3.174592 3.708349 4.122232 4.110010 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220722 37 H 8.340736 9.143878 10.514502 11.166451 10.527552 38 H 10.055682 10.629309 12.014896 12.850680 12.390318 39 H 8.144520 8.173825 9.455326 10.592913 10.578232 40 H 5.893331 6.117163 7.455015 8.467672 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324182 3.653409 4.731918 5.436427 5.219755 47 H 4.007319 4.726403 5.637003 5.956924 5.402371 48 H 2.666398 3.192199 3.926321 4.232108 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117133 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835414 7.123697 4.775367 3.474570 0.000000 36 H 7.861000 8.761238 8.544470 5.215894 5.207856 37 H 9.150475 8.404898 9.278524 5.631493 6.818175 38 H 11.044739 9.156578 10.911066 7.022257 8.942666 39 H 9.441050 7.424358 9.518289 5.019081 8.084060 40 H 7.126733 6.495475 7.597796 2.752030 5.630491 41 H 3.369655 5.280537 4.270734 3.172617 4.523838 42 H 3.390749 7.978840 4.877092 6.933497 6.066688 43 H 2.136509 7.995363 4.120214 6.556890 4.579169 44 H 2.813191 5.156271 2.673738 3.644926 2.556440 45 H 4.109454 4.603095 3.785201 2.558548 3.022969 46 H 4.246878 7.426933 6.270670 2.645812 3.063032 47 H 4.426060 8.601740 6.839893 3.874001 2.512152 48 H 3.062200 7.887417 5.749547 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804056 10.085867 7.324190 5.425698 42 H 11.096142 12.249499 13.922023 11.567474 9.485501 43 H 9.734764 11.177409 13.144242 11.543546 9.235665 44 H 6.030603 7.107271 9.061309 8.306218 6.113439 45 H 4.832629 5.528816 7.345110 6.678489 4.606639 46 H 5.807051 6.876294 8.453191 6.377324 4.041522 47 H 5.372195 6.964994 8.864981 7.545815 5.158480 48 H 6.702989 8.111925 9.924019 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996184 4.538670 0.000000 45 H 4.566522 7.201935 6.089804 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766689 4.410545 47 H 4.896096 6.869955 5.981327 4.904942 4.824720 48 H 3.557339 5.128175 4.538681 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660707731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000030 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2643 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3508 3340. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000727 0.000000329 2 9 0.000000288 0.000001106 0.000000655 3 9 -0.000000459 0.000000354 -0.000000139 4 8 -0.000000105 -0.000000020 -0.000000356 5 7 0.000000703 0.000000032 0.000000170 6 7 0.000000971 -0.000000700 0.000000395 7 7 0.000000815 -0.000000558 0.000000241 8 7 -0.000000336 0.000000116 -0.000000091 9 7 -0.000000474 -0.000002028 -0.000001209 10 6 0.000000876 -0.000000894 0.000000254 11 6 0.000000977 0.000000015 0.000000540 12 6 0.000000499 -0.000000022 0.000000334 13 6 0.000000117 0.000000505 0.000000139 14 6 -0.000000201 0.000000563 0.000000224 15 6 -0.000000631 0.000000792 0.000000003 16 6 -0.000000013 0.000000427 0.000000044 17 6 0.000000025 0.000000357 0.000000002 18 6 -0.000000105 -0.000000190 0.000000116 19 6 -0.000000140 -0.000001856 -0.000000777 20 6 -0.000000197 -0.000000443 -0.000000294 21 6 -0.000000062 -0.000000618 -0.000000468 22 6 -0.000000080 -0.000001015 -0.000000542 23 6 -0.000000443 -0.000001238 -0.000000753 24 6 -0.000000527 -0.000001119 -0.000000934 25 6 -0.000000404 -0.000000737 -0.000000511 26 6 0.000000033 0.000000498 0.000000251 27 6 -0.000000175 0.000000338 -0.000000031 28 6 -0.000000325 0.000000509 0.000000171 29 6 -0.000000087 0.000000915 0.000000306 30 6 0.000000109 0.000001091 0.000000480 31 6 0.000000070 0.000000959 0.000000479 32 1 0.000001041 -0.000001134 0.000000098 33 1 0.000000954 0.000000170 0.000000690 34 1 -0.000000252 -0.000000191 0.000000051 35 1 -0.000000035 0.000000983 0.000000392 36 1 0.000000075 0.000000270 0.000000168 37 1 0.000000145 -0.000000423 -0.000000115 38 1 0.000000048 -0.000001164 -0.000000474 39 1 -0.000000609 -0.000001373 -0.000000937 40 1 -0.000000541 -0.000000640 -0.000000577 41 1 -0.000000347 0.000000061 -0.000000181 42 1 -0.000000160 0.000001033 0.000000380 43 1 0.000000183 0.000001393 0.000000736 44 1 0.000000655 0.000000473 0.000000540 45 1 0.000000531 0.000000090 0.000000416 46 1 -0.000000816 0.000000555 -0.000000244 47 1 -0.000000814 0.000001026 -0.000000016 48 1 -0.000000699 0.000001006 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000058 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= 2.18D-11 DEPred=-1.96D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00188 0.00266 0.00303 0.00400 0.00482 Eigenvalues --- 0.00802 0.00946 0.01212 0.01412 0.01626 Eigenvalues --- 0.01797 0.01919 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02167 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02300 0.02397 Eigenvalues --- 0.02485 0.02499 0.03112 0.04624 0.04634 Eigenvalues --- 0.04905 0.05104 0.05426 0.05539 0.05581 Eigenvalues --- 0.05733 0.06000 0.06572 0.06719 0.07073 Eigenvalues --- 0.07411 0.08535 0.08559 0.09843 0.12591 Eigenvalues --- 0.14931 0.15556 0.15820 0.15868 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16106 0.16161 0.16859 0.18435 Eigenvalues --- 0.18873 0.19293 0.20723 0.22014 0.22132 Eigenvalues --- 0.22386 0.22934 0.23073 0.23352 0.23855 Eigenvalues --- 0.24015 0.24626 0.24749 0.24856 0.24963 Eigenvalues --- 0.25076 0.25126 0.25803 0.26043 0.26741 Eigenvalues --- 0.27426 0.29203 0.29406 0.29493 0.31099 Eigenvalues --- 0.32411 0.33458 0.34440 0.34490 0.34525 Eigenvalues --- 0.34598 0.34695 0.34816 0.35265 0.35336 Eigenvalues --- 0.35414 0.35451 0.35469 0.35491 0.35567 Eigenvalues --- 0.35692 0.35963 0.35974 0.36375 0.36783 Eigenvalues --- 0.39745 0.40281 0.40899 0.41747 0.42335 Eigenvalues --- 0.42885 0.44141 0.45365 0.45739 0.46550 Eigenvalues --- 0.46747 0.46817 0.47477 0.47526 0.47877 Eigenvalues --- 0.47992 0.48353 0.49161 0.50899 0.51577 Eigenvalues --- 0.52272 0.53660 0.54197 0.56047 0.59246 Eigenvalues --- 0.63143 0.67565 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.79686392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88249714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 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2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 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-3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03877 D14 -1.55468 0.00000 0.00000 0.00002 0.00002 -1.55466 D15 2.58234 0.00000 0.00000 0.00002 0.00002 2.58236 D16 0.54387 0.00000 0.00000 0.00002 0.00002 0.54389 D17 1.55452 0.00000 0.00000 0.00002 0.00002 1.55454 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59163 D19 -2.63012 0.00000 0.00000 0.00003 0.00003 -2.63010 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11084 -0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13854 0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97597 -0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09013 0.00000 0.00000 0.00001 0.00001 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11579 D43 -1.03770 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02638 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10964 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10325 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76926 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34384 0.00000 0.00000 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0.00000 3.13965 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.247257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391342 9.345251 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125529 10.941223 5.939045 7 7 0 2.681254 12.651177 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199774 11.972321 10 6 0 3.039733 11.827516 5.584262 11 6 0 1.459742 12.231672 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369735 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681828 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362922 10.063668 22 6 0 0.820042 5.787067 10.912859 23 6 0 2.016329 5.273689 10.389926 24 6 0 2.265902 5.345646 9.012282 25 6 0 1.325479 5.920909 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284806 1.974632 28 6 0 1.303031 9.709462 0.659614 29 6 0 0.339179 10.493158 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884504 6.084718 33 1 0 0.801764 12.632184 3.523106 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210873 8.979434 4.143983 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020642 6.776336 10.485673 38 1 0 0.630869 5.739816 11.979830 39 1 0 3.190848 4.948603 8.607836 40 1 0 1.513971 5.969745 7.105377 41 1 0 1.960997 8.672039 2.421738 42 1 0 0.462301 10.806142 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941711 11.087859 4.836176 45 1 0 -0.251740 10.115173 6.146553 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265113 6.519457 3.637547 48 1 0 -1.371462 7.427370 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610089 2.852450 0.000000 6 N 5.938703 5.186189 6.195511 3.086656 1.350503 7 N 7.633016 5.326138 5.677852 4.515778 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141446 9.011230 10.179128 10 C 7.218944 5.844666 6.183117 4.074176 2.083204 11 C 6.596110 4.018615 5.280945 3.827132 1.345686 12 C 4.088689 3.015390 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715546 3.808651 5.597494 2.963574 5.059292 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927553 18 C 2.543225 6.358968 8.775471 4.072176 5.347672 19 C 8.188862 11.582970 12.242068 7.976607 9.179406 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734458 10.829020 6.071503 7.054115 22 C 6.073827 9.959775 11.624415 6.958440 7.964896 23 C 6.764674 10.225737 11.204120 6.763247 8.012197 24 C 6.297184 9.316372 9.898638 5.606814 7.152396 25 C 4.981851 7.997038 8.962272 4.468945 6.128836 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666039 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155922 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682622 32 H 8.006678 6.919642 6.823273 4.796612 3.125399 33 H 6.776993 3.412357 5.102637 4.320800 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746269 11.360534 6.574102 7.303889 38 H 6.770110 10.822113 12.673205 7.979466 8.812667 39 H 7.122447 9.755120 9.735515 5.795004 7.480537 40 H 4.926399 7.377039 7.952438 3.622013 5.632877 41 H 6.561008 4.513734 2.589559 2.251150 3.782912 42 H 8.877527 4.504718 2.597788 5.994119 6.125363 43 H 7.374184 2.555516 4.510069 5.769515 5.444160 44 H 4.150746 2.316430 6.159332 3.361936 2.072204 45 H 3.497290 3.846049 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463544 4.388897 6.572889 3.945792 5.962633 48 H 4.611351 3.467522 4.882063 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445866 0.000000 9 N 9.194542 11.289973 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975852 0.000000 11 C 2.203544 1.322386 5.676601 11.356868 2.087248 12 C 2.434926 3.603324 3.376463 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945687 3.172180 10.364931 6.792626 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760530 7.354311 18 C 5.252837 7.378645 1.378670 6.862467 6.560379 19 C 8.261236 10.413706 6.486658 1.163213 9.127058 20 C 5.643492 7.883097 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207163 9.422983 5.089862 2.592214 8.191118 24 C 6.385528 8.562510 4.252122 3.510836 7.373248 25 C 5.552428 7.755035 2.871222 4.833495 6.672538 26 C 4.023511 4.382584 4.427013 11.345341 4.659427 27 C 4.397564 4.502680 5.181884 11.508995 4.787732 28 C 5.483258 5.080320 6.531368 12.821917 5.635108 29 C 6.175871 5.530408 7.208055 13.915190 6.306041 30 C 5.916240 5.428591 6.690524 13.790193 6.208601 31 C 4.909029 4.873722 5.365997 12.571950 5.434529 32 H 2.101061 2.151171 6.370671 9.683610 1.081944 33 H 3.232408 2.149318 6.169884 12.299719 3.147119 34 H 3.262196 5.057399 1.907185 8.163214 4.410048 35 H 5.086772 6.131259 3.322082 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922175 9.124991 4.073550 5.635899 8.125571 38 H 8.110471 10.341291 5.835947 3.493214 9.152378 39 H 6.645964 8.713741 4.891963 3.494513 7.515603 40 H 5.142949 7.242564 2.525499 5.647372 6.241413 41 H 4.188998 4.576932 4.923689 10.699244 4.595896 42 H 7.123755 6.257273 8.281067 14.916154 7.131719 43 H 6.713176 6.094321 7.452677 14.704723 6.975816 44 H 3.262787 3.955132 4.085942 10.978861 4.118085 45 H 2.525238 4.187277 2.767062 9.223663 3.752611 46 H 5.647844 6.985387 2.990119 9.638208 6.683628 47 H 6.642789 7.932576 3.470414 10.546422 7.752844 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394389 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478278 21 C 8.386908 6.411888 6.528304 6.146294 6.769053 22 C 9.269065 7.492003 7.594889 7.344592 7.885184 23 C 9.275494 7.683390 7.628972 7.543355 7.934258 24 C 8.393239 6.839695 6.597878 6.599031 6.872929 25 C 7.414742 5.641207 5.342670 5.237061 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655268 29 C 4.715299 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414309 2.665913 1.923667 2.470372 3.065767 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625737 6.564929 6.820659 6.312885 7.046770 38 H 10.104146 8.352753 8.556438 8.275302 8.863558 39 H 8.646156 7.296864 6.939010 7.074725 7.214807 40 H 6.869375 5.155173 4.627049 4.613647 4.791238 41 H 4.047392 3.828738 2.726234 3.862669 3.817597 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179015 46 H 6.091408 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956510 7.074044 8.928454 7.173715 33 H 5.731539 7.623335 7.225602 11.307138 8.092890 34 H 2.423351 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379877 5.139678 5.008894 9.885334 6.130763 45 H 2.556636 3.927237 3.540243 8.132813 4.485811 46 H 2.766988 4.796141 4.187584 8.573774 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922403 6.712254 27 C 8.698110 9.605298 9.359047 8.136743 7.052746 28 C 10.081359 10.988516 10.717455 9.472965 8.413601 29 C 10.846728 11.853564 11.708561 10.518375 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131653 31 C 8.978968 10.109966 10.189791 9.146840 7.884967 32 H 7.949483 8.401460 8.133994 7.370547 6.859992 33 H 9.105764 10.072954 10.137841 9.239501 8.180901 34 H 5.103121 5.998755 5.846269 4.729831 3.535637 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932189 4.252798 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040131 8.662786 7.388716 6.406046 42 H 11.923793 12.919524 12.745444 11.534550 10.415748 43 H 11.065128 12.224319 12.325075 11.274992 10.012239 44 H 7.095246 8.253984 8.567305 7.791126 6.554758 45 H 5.426151 6.526783 6.825710 6.107316 4.917486 46 H 6.440694 7.428283 7.307518 6.150606 4.920032 47 H 6.779501 7.936293 8.091805 7.127110 5.814752 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435957 7.197626 7.207248 33 H 3.174617 3.708392 4.122275 4.110040 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340701 9.143847 10.514472 11.166419 10.527517 38 H 10.055657 10.629287 12.014873 12.850657 12.390293 39 H 8.144553 8.173860 9.455361 10.592947 10.578262 40 H 5.893370 6.117205 7.455055 8.467708 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544436 5.215891 5.207856 37 H 9.150440 8.404840 9.278440 5.631463 6.818161 38 H 11.044713 9.156542 10.911009 7.022237 8.942657 39 H 9.441081 7.424499 9.518383 5.019112 8.084069 40 H 7.126767 6.495611 7.597894 2.752081 5.630502 41 H 3.369655 5.280512 4.270782 3.172618 4.523839 42 H 3.390749 7.978799 4.877121 6.933497 6.066687 43 H 2.136509 7.995333 4.120214 6.556890 4.579167 44 H 2.813195 5.156272 2.673723 3.644923 2.556435 45 H 4.109458 4.603102 3.785193 2.558545 3.022977 46 H 4.246883 7.426934 6.270696 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749567 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804028 10.085846 7.324228 5.425744 42 H 11.096140 12.249467 13.921999 11.567507 9.485536 43 H 9.734758 11.177374 13.144216 11.543576 9.235697 44 H 6.030575 7.107199 9.061257 8.306258 6.113488 45 H 4.832611 5.528744 7.345058 6.678531 4.606697 46 H 5.807060 6.876306 8.453200 6.377303 4.041494 47 H 5.372210 6.965021 8.865001 7.545785 5.158440 48 H 6.702997 8.111931 9.924023 8.087202 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557342 5.128181 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658293009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000032 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2625 2506. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000088 0.000000684 0.000000414 2 9 0.000000366 0.000001086 0.000000670 3 9 -0.000000422 0.000000316 -0.000000138 4 8 -0.000000089 -0.000000105 -0.000000113 5 7 0.000000592 -0.000000305 0.000000467 6 7 0.000000688 -0.000000505 0.000000153 7 7 0.000001298 -0.000000569 0.000000515 8 7 -0.000000090 0.000000045 -0.000000201 9 7 -0.000000418 -0.000002067 -0.000001159 10 6 0.000000948 -0.000000660 0.000000084 11 6 0.000000882 -0.000000184 0.000000490 12 6 0.000000552 0.000000246 0.000000327 13 6 -0.000000031 0.000000327 0.000000175 14 6 -0.000000189 0.000000584 0.000000154 15 6 -0.000000677 0.000000888 -0.000000005 16 6 -0.000000225 0.000000498 0.000000169 17 6 -0.000000122 0.000000315 0.000000082 18 6 -0.000000170 -0.000000008 -0.000000056 19 6 -0.000000419 -0.000001658 -0.000001024 20 6 -0.000000170 -0.000000487 -0.000000391 21 6 -0.000000051 -0.000000648 -0.000000249 22 6 -0.000000090 -0.000001078 -0.000000523 23 6 -0.000000236 -0.000001351 -0.000000725 24 6 -0.000000437 -0.000001132 -0.000000696 25 6 -0.000000410 -0.000000705 -0.000000592 26 6 -0.000000042 0.000000536 0.000000202 27 6 -0.000000207 0.000000315 0.000000040 28 6 -0.000000320 0.000000573 0.000000044 29 6 -0.000000089 0.000000884 0.000000328 30 6 0.000000073 0.000001083 0.000000591 31 6 0.000000062 0.000000931 0.000000451 32 1 0.000001000 -0.000001158 0.000000093 33 1 0.000000883 0.000000235 0.000000572 34 1 -0.000000155 -0.000000152 -0.000000140 35 1 -0.000000026 0.000000955 0.000000394 36 1 -0.000000001 0.000000285 0.000000121 37 1 0.000000135 -0.000000484 -0.000000114 38 1 0.000000011 -0.000001178 -0.000000507 39 1 -0.000000619 -0.000001322 -0.000000967 40 1 -0.000000497 -0.000000604 -0.000000573 41 1 -0.000000347 0.000000039 -0.000000164 42 1 -0.000000162 0.000001042 0.000000364 43 1 0.000000200 0.000001392 0.000000726 44 1 0.000000650 0.000000480 0.000000621 45 1 0.000000539 0.000000047 0.000000317 46 1 -0.000000783 0.000000537 -0.000000226 47 1 -0.000000783 0.000001046 -0.000000014 48 1 -0.000000690 0.000000988 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000039 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 1.50D-11 DEPred=-2.25D-11 R=-6.68D-01 Trust test=-6.68D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00401 0.00506 Eigenvalues --- 0.00796 0.00942 0.01195 0.01420 0.01624 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02167 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02301 0.02395 Eigenvalues --- 0.02485 0.02498 0.03107 0.04619 0.04633 Eigenvalues --- 0.04879 0.05099 0.05435 0.05538 0.05580 Eigenvalues --- 0.05757 0.05990 0.06559 0.06720 0.07081 Eigenvalues --- 0.07412 0.08532 0.08563 0.09836 0.12591 Eigenvalues --- 0.14933 0.15552 0.15807 0.15861 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16105 0.16165 0.16869 0.18383 Eigenvalues --- 0.18841 0.19304 0.20646 0.22007 0.22088 Eigenvalues --- 0.22353 0.22930 0.23052 0.23363 0.23861 Eigenvalues --- 0.24015 0.24620 0.24745 0.24851 0.24966 Eigenvalues --- 0.25074 0.25131 0.25808 0.26053 0.26723 Eigenvalues --- 0.27415 0.29235 0.29408 0.29493 0.31110 Eigenvalues --- 0.32406 0.33469 0.34427 0.34485 0.34523 Eigenvalues --- 0.34585 0.34696 0.34815 0.35263 0.35335 Eigenvalues --- 0.35414 0.35451 0.35469 0.35491 0.35569 Eigenvalues --- 0.35691 0.35963 0.35996 0.36371 0.36781 Eigenvalues --- 0.39740 0.40266 0.40854 0.41745 0.42333 Eigenvalues --- 0.42870 0.44110 0.45364 0.45718 0.46553 Eigenvalues --- 0.46716 0.46816 0.47470 0.47533 0.47866 Eigenvalues --- 0.47990 0.48367 0.49146 0.50883 0.51529 Eigenvalues --- 0.52214 0.53654 0.54187 0.56065 0.59233 Eigenvalues --- 0.63203 0.67529 1.25888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.74249940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89947942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.157879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391331 9.345236 -0.041478 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941221 5.939061 7 7 0 2.681284 12.651149 4.565563 8 7 0 -0.489327 7.380105 6.492309 9 7 0 3.766283 4.199790 11.972320 10 6 0 3.039742 11.827500 5.584275 11 6 0 1.459770 12.231652 4.281603 12 6 0 -0.109699 10.439044 5.114162 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119391 3.455924 16 6 0 -1.475308 7.895681 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110580 6.362884 10.063664 22 6 0 0.820026 5.787032 10.912854 23 6 0 2.016334 5.273698 10.389925 24 6 0 2.265924 5.345695 9.012287 25 6 0 1.325499 5.920953 8.171946 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709453 0.659610 29 6 0 0.339172 10.493152 0.044164 30 6 0 -0.779367 10.860556 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884485 6.084742 33 1 0 0.801805 12.632159 3.523081 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070017 8.960872 37 1 0 -1.020677 6.776263 10.485666 38 1 0 0.630839 5.739749 11.979821 39 1 0 3.190886 4.948685 8.607844 40 1 0 1.514005 5.969819 7.105387 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462292 10.806133 -0.986515 43 1 0 -1.565891 11.471805 0.357049 44 1 0 -0.941704 11.087871 4.836170 45 1 0 -0.251744 10.115182 6.146550 46 1 0 -0.490044 6.497025 3.635562 47 1 0 -2.265124 6.519467 3.637553 48 1 0 -1.371475 7.427378 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884225 5.610094 2.852444 0.000000 6 N 5.938702 5.186195 6.195535 3.086660 1.350503 7 N 7.633027 5.326151 5.677848 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699490 13.141440 9.011226 10.179114 10 C 7.218946 5.844677 6.183136 4.074170 2.083204 11 C 6.596125 4.018626 5.280931 3.827114 1.345686 12 C 4.088700 3.015388 5.833711 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358971 8.775469 4.072177 5.347672 19 C 8.188863 11.582969 12.242063 7.976604 9.179393 20 C 3.982864 7.642705 9.471929 4.748865 6.060385 21 C 4.699270 8.734473 10.829029 6.071516 7.054140 22 C 6.073827 9.959787 11.624422 6.958450 7.964913 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316361 9.898622 5.606798 7.152357 25 C 4.981853 7.997026 8.962256 4.468927 6.128797 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595401 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919652 6.823302 4.796609 3.125399 33 H 6.777016 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746295 11.360554 6.574125 7.303939 38 H 6.770109 10.822132 12.673219 7.979482 8.812700 39 H 7.122449 9.755099 9.735487 5.794978 7.480477 40 H 4.926403 7.377016 7.952409 3.621976 5.632810 41 H 6.561007 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555517 4.510069 5.769515 5.444168 44 H 4.150767 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471311 2.630700 5.189939 47 H 3.463533 4.388896 6.572884 3.945793 5.962632 48 H 4.611345 3.467518 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194520 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434926 3.603325 3.376465 10.049172 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364935 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038616 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378640 1.378670 6.862467 6.560368 19 C 8.261216 10.413675 6.486658 1.163213 9.127026 20 C 5.643479 7.883084 2.462904 5.393121 6.869678 21 C 6.555432 8.807150 3.732662 4.832392 7.736374 22 C 7.280701 9.532496 4.877859 3.510305 8.355127 23 C 7.207145 9.422958 5.089863 2.592214 8.191090 24 C 6.385479 8.562449 4.252120 3.510836 7.373185 25 C 5.552378 7.754977 2.871218 4.833496 6.672478 26 C 4.023524 4.382584 4.427012 11.345338 4.659437 27 C 4.397583 4.502675 5.181883 11.508991 4.787745 28 C 5.483280 5.080319 6.531367 12.821913 5.635126 29 C 6.175891 5.530415 7.208053 13.915186 6.306060 30 C 5.916256 5.428603 6.690524 13.790190 6.208619 31 C 4.909041 4.873731 5.365996 12.571947 5.434542 32 H 2.101061 2.151171 6.370654 9.683567 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262193 5.057381 1.907184 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144498 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922217 9.125044 4.073557 5.635898 8.125616 38 H 8.110498 10.341324 5.835951 3.493214 9.152405 39 H 6.645892 8.713649 4.891959 3.494514 7.515511 40 H 5.142870 7.242473 2.525492 5.647371 6.241321 41 H 4.189018 4.576920 4.923686 10.699239 4.595906 42 H 7.123776 6.257282 8.281066 14.916150 7.131740 43 H 6.713190 6.094336 7.452678 14.704720 6.975835 44 H 3.262785 3.955136 4.085948 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985374 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752842 48 H 6.086693 6.954837 4.179219 11.326922 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681097 4.387805 4.270113 3.670762 4.346680 19 C 10.394369 8.972017 8.927986 8.919926 9.263364 20 C 7.400316 5.369022 5.282777 4.933532 5.478278 21 C 8.386934 6.411914 6.528318 6.146298 6.769050 22 C 9.269082 7.492024 7.594900 7.344596 7.885182 23 C 9.275478 7.683391 7.628971 7.543356 7.934261 24 C 8.393191 6.839676 6.597864 6.599028 6.872937 25 C 7.414695 5.641185 5.342655 5.237057 5.562505 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715296 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877008 4.951738 5.671654 37 H 8.625792 6.564975 6.820685 6.312894 7.046763 38 H 10.104181 8.352786 8.556455 8.275307 8.863553 39 H 8.646082 7.296829 6.938987 7.074719 7.214819 40 H 6.869297 5.155129 4.627019 4.613640 4.791254 41 H 4.047373 3.828739 2.726234 3.862667 3.817594 42 H 5.547985 6.138419 5.438442 6.176501 6.056706 43 H 5.013394 5.081064 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956502 7.074029 8.928413 7.173692 33 H 5.731543 7.623354 7.225607 11.307122 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139697 5.008907 9.885337 6.130773 45 H 2.556637 3.927249 3.540251 8.132816 4.485819 46 H 2.766988 4.796136 4.187584 8.573778 5.083938 47 H 2.690421 4.482092 4.395357 9.435865 5.582050 48 H 3.436362 5.706846 5.403190 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790343 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031113 7.922389 6.712239 27 C 8.698121 9.605306 9.359044 8.136727 7.052730 28 C 10.081370 10.988525 10.717452 9.472950 8.413585 29 C 10.846740 11.853573 11.708559 10.518361 9.377562 30 C 10.332330 11.439321 11.457320 10.361675 9.131639 31 C 8.978982 10.109977 10.189790 9.146828 7.884954 32 H 7.949494 8.401462 8.133958 7.370475 6.859925 33 H 9.105794 10.072976 10.137829 9.239458 8.180860 34 H 5.103132 5.998764 5.846268 4.729817 3.535619 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923804 12.919533 12.745442 11.534536 10.415734 43 H 11.065142 12.224330 12.325075 11.274980 10.012227 44 H 7.095277 8.254009 8.567310 7.791111 6.554742 45 H 5.426182 6.526808 6.825715 6.107300 4.917466 46 H 6.440689 7.428280 7.307522 6.150617 4.920043 47 H 6.779490 7.936285 8.091808 7.127125 5.814767 48 H 7.831951 8.934988 8.935004 7.822208 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616180 6.435982 7.197651 7.207270 33 H 3.174599 3.708360 4.122243 4.110018 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002129 5.059903 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340726 9.143869 10.514493 11.166442 10.527542 38 H 10.055674 10.629302 12.014888 12.850673 12.390311 39 H 8.144528 8.173834 9.455335 10.592922 10.578239 40 H 5.893341 6.117174 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761239 8.544460 5.215893 5.207856 37 H 9.150465 8.404880 9.278500 5.631484 6.818171 38 H 11.044731 9.156565 10.911049 7.022251 8.942663 39 H 9.441058 7.424395 9.518313 5.019089 8.084062 40 H 7.126742 6.495512 7.597823 2.752043 5.630494 41 H 3.369655 5.280529 4.270746 3.172617 4.523839 42 H 3.390749 7.978828 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426933 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839895 3.874001 2.512152 48 H 3.062201 7.887414 5.749552 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324199 5.425711 42 H 11.096141 12.249490 13.922015 11.567482 9.485510 43 H 9.734763 11.177399 13.144234 11.543554 9.235673 44 H 6.030595 7.107251 9.061294 8.306228 6.113453 45 H 4.832624 5.528795 7.345094 6.678500 4.606655 46 H 5.807054 6.876298 8.453194 6.377318 4.041514 47 H 5.372200 6.965002 8.864987 7.545807 5.158469 48 H 6.702992 8.111927 9.924020 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896097 6.869957 5.981328 4.904941 4.824721 48 H 3.557341 5.128177 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660686538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3464 3389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000074 0.000000748 0.000000303 2 9 0.000000303 0.000001106 0.000000657 3 9 -0.000000457 0.000000345 -0.000000134 4 8 -0.000000160 -0.000000013 -0.000000229 5 7 0.000000839 0.000000015 0.000000257 6 7 0.000000812 -0.000000668 0.000000254 7 7 0.000000869 -0.000000462 0.000000210 8 7 -0.000000307 0.000000092 -0.000000033 9 7 -0.000000432 -0.000002054 -0.000001170 10 6 0.000000892 -0.000000951 0.000000333 11 6 0.000000862 -0.000000097 0.000000512 12 6 0.000000533 0.000000083 0.000000364 13 6 0.000000102 0.000000434 0.000000147 14 6 -0.000000191 0.000000608 0.000000203 15 6 -0.000000639 0.000000791 -0.000000015 16 6 -0.000000053 0.000000421 0.000000101 17 6 0.000000046 0.000000315 0.000000052 18 6 -0.000000090 -0.000000127 -0.000000043 19 6 -0.000000271 -0.000001778 -0.000000893 20 6 -0.000000204 -0.000000448 -0.000000313 21 6 -0.000000024 -0.000000638 -0.000000383 22 6 -0.000000070 -0.000001028 -0.000000532 23 6 -0.000000397 -0.000001254 -0.000000769 24 6 -0.000000508 -0.000001133 -0.000000854 25 6 -0.000000384 -0.000000755 -0.000000513 26 6 0.000000020 0.000000510 0.000000232 27 6 -0.000000213 0.000000345 0.000000008 28 6 -0.000000282 0.000000504 0.000000133 29 6 -0.000000110 0.000000916 0.000000306 30 6 0.000000079 0.000001100 0.000000513 31 6 0.000000109 0.000000929 0.000000481 32 1 0.000001080 -0.000001128 0.000000117 33 1 0.000000971 0.000000174 0.000000684 34 1 -0.000000216 -0.000000159 -0.000000059 35 1 -0.000000038 0.000000962 0.000000395 36 1 0.000000043 0.000000275 0.000000171 37 1 0.000000130 -0.000000433 -0.000000117 38 1 0.000000040 -0.000001169 -0.000000497 39 1 -0.000000622 -0.000001354 -0.000000941 40 1 -0.000000532 -0.000000628 -0.000000571 41 1 -0.000000348 0.000000058 -0.000000185 42 1 -0.000000159 0.000001038 0.000000368 43 1 0.000000190 0.000001393 0.000000731 44 1 0.000000654 0.000000458 0.000000564 45 1 0.000000531 0.000000078 0.000000367 46 1 -0.000000816 0.000000550 -0.000000241 47 1 -0.000000809 0.000001030 -0.000000013 48 1 -0.000000698 0.000000998 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 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 0.000000197 RMS 0.000000039 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= -2.82D-11 DEPred=-1.16D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00483 Eigenvalues --- 0.00801 0.00945 0.01211 0.01414 0.01626 Eigenvalues --- 0.01797 0.01919 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02253 0.02265 0.02301 0.02396 Eigenvalues --- 0.02485 0.02499 0.03112 0.04625 0.04634 Eigenvalues --- 0.04903 0.05103 0.05428 0.05539 0.05581 Eigenvalues --- 0.05737 0.06002 0.06572 0.06722 0.07076 Eigenvalues --- 0.07411 0.08536 0.08560 0.09846 0.12592 Eigenvalues --- 0.14935 0.15557 0.15818 0.15871 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16020 0.16107 0.16164 0.16860 0.18441 Eigenvalues --- 0.18877 0.19295 0.20699 0.22014 0.22128 Eigenvalues --- 0.22383 0.22935 0.23071 0.23352 0.23853 Eigenvalues --- 0.24010 0.24623 0.24750 0.24854 0.24964 Eigenvalues --- 0.25075 0.25126 0.25805 0.26051 0.26730 Eigenvalues --- 0.27422 0.29222 0.29402 0.29494 0.31104 Eigenvalues --- 0.32409 0.33461 0.34440 0.34490 0.34524 Eigenvalues --- 0.34597 0.34694 0.34816 0.35273 0.35337 Eigenvalues --- 0.35414 0.35450 0.35470 0.35491 0.35572 Eigenvalues --- 0.35692 0.35962 0.35982 0.36368 0.36791 Eigenvalues --- 0.39744 0.40291 0.40899 0.41748 0.42334 Eigenvalues --- 0.42883 0.44139 0.45366 0.45743 0.46546 Eigenvalues --- 0.46752 0.46818 0.47483 0.47532 0.47885 Eigenvalues --- 0.47994 0.48347 0.49152 0.50868 0.51557 Eigenvalues --- 0.52253 0.53660 0.54185 0.56052 0.59254 Eigenvalues --- 0.63189 0.67556 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.42596020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88595498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.563812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827515 5.584263 11 6 0 1.459745 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820041 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084721 33 1 0 0.801768 12.632182 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020645 6.776329 10.485672 38 1 0 0.630867 5.739810 11.979829 39 1 0 3.190851 4.948610 8.607836 40 1 0 1.513974 5.969751 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852449 0.000000 6 N 5.938702 5.186190 6.195514 3.086656 1.350503 7 N 7.633017 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218943 5.844667 6.183119 4.074175 2.083204 11 C 6.596111 4.018617 5.280944 3.827130 1.345686 12 C 4.088690 3.015390 5.833711 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188862 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642703 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012195 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128833 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823276 4.796611 3.125399 33 H 6.776995 3.412359 5.102634 4.320797 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735512 5.795002 7.480531 40 H 4.926400 7.377037 7.952435 3.622010 5.632871 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316430 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388897 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422981 5.089862 2.592214 8.191115 24 C 6.385523 8.562504 4.252122 3.510836 7.373241 25 C 5.552423 7.755029 2.871222 4.833495 6.672532 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787733 28 C 5.483260 5.080320 6.531368 12.821916 5.635110 29 C 6.175873 5.530409 7.208054 13.915189 6.306043 30 C 5.916242 5.428593 6.690524 13.790192 6.208603 31 C 4.909030 4.873723 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717423 8.207882 37 H 6.922178 9.124995 4.073551 5.635899 8.125575 38 H 8.110472 10.341294 5.835948 3.493214 9.152380 39 H 6.645957 8.713732 4.891963 3.494513 7.515594 40 H 5.142942 7.242555 2.525498 5.647372 6.241404 41 H 4.189000 4.576931 4.923688 10.699243 4.595897 42 H 7.123758 6.257274 8.281067 14.916153 7.131721 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187277 2.767062 9.223663 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817712 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394387 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393234 6.839694 6.597877 6.599031 6.872929 25 C 7.414737 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625742 6.564934 6.820661 6.312886 7.046769 38 H 10.104148 8.352756 8.556439 8.275302 8.863557 39 H 8.646149 7.296861 6.939008 7.074724 7.214808 40 H 6.869368 5.155170 4.627046 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928449 7.173712 33 H 5.731540 7.623336 7.225602 11.307137 8.092890 34 H 2.423350 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139679 5.008896 9.885334 6.130764 45 H 2.556636 3.927238 3.540244 8.132813 4.485812 46 H 2.766988 4.796141 4.187584 8.573774 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518373 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133990 7.370540 6.859985 33 H 9.105767 10.072956 10.137840 9.239497 8.180897 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923793 12.919524 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274991 10.012238 44 H 7.095249 8.253986 8.567305 7.791125 6.554756 45 H 5.426154 6.526785 6.825711 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127111 5.814753 48 H 7.831953 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435960 7.197628 7.207251 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514474 11.166421 10.527520 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144550 8.173858 9.455358 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997079 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761245 8.544438 5.215891 5.207856 37 H 9.150442 8.404843 9.278446 5.631465 6.818162 38 H 11.044715 9.156544 10.911013 7.022238 8.942658 39 H 9.441078 7.424489 9.518376 5.019110 8.084068 40 H 7.126765 6.495601 7.597888 2.752077 5.630501 41 H 3.369655 5.280514 4.270778 3.172618 4.523839 42 H 3.390749 7.978802 4.877119 6.933497 6.066687 43 H 2.136509 7.995336 4.120215 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644924 2.556435 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426934 6.270694 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567504 9.485534 43 H 9.734758 11.177376 13.144218 11.543573 9.235694 44 H 6.030577 7.107204 9.061260 8.306255 6.113485 45 H 4.832612 5.528748 7.345061 6.678528 4.606693 46 H 5.807060 6.876305 8.453199 6.377304 4.041495 47 H 5.372209 6.965020 8.864999 7.545786 5.158442 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538675 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658758702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000020 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2610 480. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000029 0.000000700 0.000000382 2 9 0.000000351 0.000001097 0.000000670 3 9 -0.000000431 0.000000319 -0.000000134 4 8 -0.000000120 -0.000000086 -0.000000102 5 7 0.000000653 -0.000000299 0.000000480 6 7 0.000000650 -0.000000471 0.000000088 7 7 0.000001285 -0.000000502 0.000000453 8 7 -0.000000164 0.000000052 -0.000000132 9 7 -0.000000474 -0.000002028 -0.000001210 10 6 0.000000943 -0.000000748 0.000000173 11 6 0.000000858 -0.000000229 0.000000514 12 6 0.000000564 0.000000246 0.000000354 13 6 -0.000000009 0.000000336 0.000000173 14 6 -0.000000194 0.000000623 0.000000148 15 6 -0.000000661 0.000000864 -0.000000013 16 6 -0.000000135 0.000000466 0.000000178 17 6 -0.000000072 0.000000286 0.000000117 18 6 -0.000000136 -0.000000001 -0.000000137 19 6 -0.000000130 -0.000001846 -0.000000764 20 6 -0.000000183 -0.000000491 -0.000000353 21 6 -0.000000057 -0.000000637 -0.000000319 22 6 -0.000000251 -0.000001004 -0.000000468 23 6 -0.000000347 -0.000001279 -0.000000814 24 6 -0.000000420 -0.000001116 -0.000000894 25 6 -0.000000462 -0.000000684 -0.000000589 26 6 -0.000000041 0.000000528 0.000000210 27 6 -0.000000221 0.000000323 0.000000041 28 6 -0.000000299 0.000000556 0.000000052 29 6 -0.000000104 0.000000893 0.000000325 30 6 0.000000068 0.000001088 0.000000578 31 6 0.000000089 0.000000919 0.000000457 32 1 0.000001010 -0.000001143 0.000000088 33 1 0.000000894 0.000000229 0.000000569 34 1 -0.000000152 -0.000000149 -0.000000157 35 1 -0.000000033 0.000000950 0.000000395 36 1 0.000000006 0.000000287 0.000000119 37 1 0.000000141 -0.000000494 -0.000000117 38 1 0.000000026 -0.000001202 -0.000000477 39 1 -0.000000581 -0.000001328 -0.000000950 40 1 -0.000000494 -0.000000595 -0.000000557 41 1 -0.000000340 0.000000038 -0.000000171 42 1 -0.000000161 0.000001041 0.000000364 43 1 0.000000202 0.000001392 0.000000727 44 1 0.000000644 0.000000477 0.000000612 45 1 0.000000535 0.000000049 0.000000310 46 1 -0.000000793 0.000000538 -0.000000229 47 1 -0.000000792 0.000001043 -0.000000011 48 1 -0.000000692 0.000000990 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000047 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= 1.36D-11 DEPred=-9.56D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00400 0.00517 Eigenvalues --- 0.00794 0.00940 0.01188 0.01423 0.01624 Eigenvalues --- 0.01797 0.01919 0.02041 0.02068 0.02078 Eigenvalues --- 0.02129 0.02139 0.02167 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02301 0.02394 Eigenvalues --- 0.02485 0.02498 0.03106 0.04619 0.04635 Eigenvalues --- 0.04870 0.05101 0.05438 0.05539 0.05579 Eigenvalues --- 0.05768 0.05984 0.06551 0.06723 0.07086 Eigenvalues --- 0.07412 0.08533 0.08564 0.09833 0.12597 Eigenvalues --- 0.14954 0.15549 0.15811 0.15866 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16020 0.16106 0.16169 0.16870 0.18362 Eigenvalues --- 0.18848 0.19301 0.20666 0.22000 0.22073 Eigenvalues --- 0.22328 0.22932 0.23046 0.23365 0.23860 Eigenvalues --- 0.24007 0.24614 0.24747 0.24851 0.24965 Eigenvalues --- 0.25075 0.25130 0.25809 0.26056 0.26721 Eigenvalues --- 0.27415 0.29246 0.29403 0.29497 0.31113 Eigenvalues --- 0.32409 0.33468 0.34424 0.34482 0.34521 Eigenvalues --- 0.34578 0.34695 0.34815 0.35273 0.35336 Eigenvalues --- 0.35414 0.35449 0.35470 0.35491 0.35573 Eigenvalues --- 0.35691 0.35963 0.36000 0.36362 0.36795 Eigenvalues --- 0.39738 0.40283 0.40965 0.41759 0.42328 Eigenvalues --- 0.42870 0.44101 0.45366 0.45623 0.46535 Eigenvalues --- 0.46724 0.46816 0.47487 0.47532 0.47878 Eigenvalues --- 0.47990 0.48358 0.49129 0.50848 0.51507 Eigenvalues --- 0.52200 0.53651 0.54175 0.56065 0.59239 Eigenvalues --- 0.63241 0.67526 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.38320221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89915276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.908509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979470 6.699244 2 9 0 -1.993318 10.817172 2.790036 3 9 0 2.391325 9.345230 -0.041480 4 8 0 1.083779 8.428254 4.480559 5 7 0 1.110907 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939066 7 7 0 2.681294 12.651140 4.565562 8 7 0 -0.489327 7.380108 6.492310 9 7 0 3.766285 4.199793 11.972321 10 6 0 3.039745 11.827495 5.584280 11 6 0 1.459780 12.231645 4.281598 12 6 0 -0.109698 10.439047 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344519 4.379680 15 6 0 -1.369749 7.119394 3.455925 16 6 0 -1.475308 7.895684 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030405 7.772168 19 6 0 2.981168 4.681844 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110587 6.362869 10.063662 22 6 0 0.820019 5.787018 10.912852 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265932 5.345712 9.012289 25 6 0 1.325506 5.920970 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974628 28 6 0 1.303019 9.709449 0.659608 29 6 0 0.339168 10.493149 0.044162 30 6 0 -0.779369 10.860556 0.785694 31 6 0 -0.891915 10.436118 2.099970 32 1 0 3.997286 11.884480 6.084750 33 1 0 0.801820 12.632150 3.523071 34 1 0 0.898478 7.980581 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020691 6.776235 10.485664 38 1 0 0.630826 5.739723 11.979818 39 1 0 3.190901 4.948715 8.607848 40 1 0 1.514018 5.969847 7.105391 41 1 0 1.960984 8.672029 2.421734 42 1 0 0.462288 10.806129 -0.986517 43 1 0 -1.565893 11.471805 0.357049 44 1 0 -0.941701 11.087875 4.836168 45 1 0 -0.251745 10.115185 6.146549 46 1 0 -0.490048 6.497027 3.635563 47 1 0 -2.265128 6.519470 3.637555 48 1 0 -1.371479 7.427380 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610096 2.852441 0.000000 6 N 5.938702 5.186197 6.195545 3.086661 1.350503 7 N 7.633032 5.326155 5.677848 4.515755 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384988 9 N 9.349225 12.699491 13.141440 9.011227 10.179111 10 C 7.218947 5.844680 6.183144 4.074168 2.083204 11 C 6.596131 4.018629 5.280926 3.827107 1.345686 12 C 4.088705 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715536 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233804 7.162034 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347672 19 C 8.188864 11.582970 12.242063 7.976605 9.179391 20 C 3.982864 7.642707 9.471928 4.748866 6.060384 21 C 4.699270 8.734479 10.829033 6.071521 7.054150 22 C 6.073826 9.959792 11.624426 6.958455 7.964922 23 C 6.764675 10.225738 11.204116 6.763245 8.012184 24 C 6.297187 9.316357 9.898617 5.606793 7.152345 25 C 4.981854 7.997022 8.962250 4.468921 6.128784 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595401 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155932 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919656 6.823314 4.796608 3.125399 33 H 6.777025 3.412372 5.102588 4.320767 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249758 35 H 2.845821 2.292980 6.231552 3.357358 4.114144 36 H 2.448617 7.257325 10.605956 6.040883 6.851086 37 H 4.423456 8.746305 11.360561 6.574134 7.303959 38 H 6.770108 10.822139 12.673225 7.979489 8.812714 39 H 7.122450 9.755093 9.735478 5.794969 7.480456 40 H 4.926405 7.377008 7.952399 3.621962 5.632785 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125373 43 H 7.374191 2.555517 4.510069 5.769515 5.444170 44 H 4.150774 2.316427 6.159329 3.361936 2.072206 45 H 3.497302 3.846042 6.772766 2.721191 2.044554 46 H 4.208509 4.651708 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572882 3.945794 5.962631 48 H 4.611342 3.467518 4.882057 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194515 11.289931 7.632507 0.000000 10 C 1.321801 1.358184 5.749619 9.975809 0.000000 11 C 2.203544 1.322387 5.676590 11.356840 2.087248 12 C 2.434925 3.603325 3.376465 10.049173 3.473873 13 C 3.297993 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743629 6.945679 3.172183 10.364937 6.792625 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044455 2.306737 7.760533 7.354309 18 C 5.252826 7.378638 1.378670 6.862468 6.560365 19 C 8.261211 10.413667 6.486659 1.163213 9.127018 20 C 5.643476 7.883081 2.462904 5.393122 6.869674 21 C 6.555440 8.807159 3.732663 4.832392 7.736382 22 C 7.280708 9.532503 4.877860 3.510305 8.355132 23 C 7.207140 9.422951 5.089863 2.592214 8.191083 24 C 6.385463 8.562429 4.252119 3.510837 7.373164 25 C 5.552361 7.754958 2.871217 4.833496 6.672457 26 C 4.023529 4.382584 4.427012 11.345339 4.659441 27 C 4.397590 4.502674 5.181882 11.508991 4.787751 28 C 5.483288 5.080320 6.531366 12.821913 5.635133 29 C 6.175898 5.530418 7.208053 13.915186 6.306068 30 C 5.916261 5.428607 6.690524 13.790190 6.208625 31 C 4.909045 4.873734 5.365997 12.571948 5.434547 32 H 2.101061 2.151171 6.370649 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299696 3.147119 34 H 3.262192 5.057375 1.907183 8.163213 4.410033 35 H 5.086770 6.131263 3.322081 10.947800 6.144498 36 H 6.908764 8.932606 3.350793 7.717428 8.207883 37 H 6.922234 9.125065 4.073559 5.635898 8.125635 38 H 8.110511 10.341339 5.835953 3.493214 9.152419 39 H 6.645867 8.713617 4.891957 3.494514 7.515479 40 H 5.142841 7.242440 2.525489 5.647372 6.241287 41 H 4.189026 4.576917 4.923685 10.699239 4.595910 42 H 7.123784 6.257286 8.281065 14.916151 7.131749 43 H 6.713195 6.094342 7.452678 14.704721 6.975841 44 H 3.262784 3.955138 4.085950 10.978866 4.118085 45 H 2.525230 4.187278 2.767064 9.223668 3.752607 46 H 5.647849 6.985371 2.990123 9.638215 6.683624 47 H 6.642789 7.932569 3.470417 10.546429 7.752841 48 H 6.086696 6.954836 4.179220 11.326924 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789578 4.817717 3.915581 4.672529 18 C 6.681098 4.387808 4.270114 3.670762 4.346679 19 C 10.394365 8.972019 8.927987 8.919927 9.263365 20 C 7.400315 5.369025 5.282778 4.933533 5.478278 21 C 8.386945 6.411925 6.528324 6.146300 6.769048 22 C 9.269091 7.492033 7.594905 7.344597 7.885180 23 C 9.275474 7.683392 7.628972 7.543356 7.934262 24 C 8.393175 6.839669 6.597860 6.599028 6.872940 25 C 7.414680 5.641178 5.342650 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622772 3.664300 28 C 4.416431 4.729812 3.809708 4.770105 4.655262 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372073 4.400200 3.851722 4.424443 4.634110 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601511 4.874298 5.925428 34 H 4.414286 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131699 5.747496 5.877010 4.951737 5.671651 37 H 8.625814 6.564993 6.820695 6.312897 7.046760 38 H 10.104197 8.352799 8.556463 8.275309 8.863551 39 H 8.646056 7.296817 6.938979 7.074718 7.214823 40 H 6.869269 5.155113 4.627008 4.613638 4.791259 41 H 4.047366 3.828739 2.726234 3.862666 3.817592 42 H 5.547984 6.138420 5.438442 6.176501 6.056704 43 H 5.013396 5.081064 4.701136 5.099707 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179014 46 H 6.091390 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519517 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579275 8.992568 8.553382 12.907193 9.546559 30 C 5.875451 8.224462 7.967938 12.730874 9.097430 31 C 4.534347 6.862833 6.616153 11.491682 7.770012 32 H 6.777547 7.956500 7.074024 8.928403 7.173686 33 H 5.731544 7.623361 7.225609 11.307119 8.092889 34 H 2.423350 4.173125 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592438 2.152616 41 H 4.888029 7.130782 6.269193 9.752746 6.897544 42 H 7.643360 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787500 8.671945 13.627234 9.876280 44 H 3.379890 5.139704 5.008912 9.885339 6.130777 45 H 2.556638 3.927254 3.540255 8.132819 4.485822 46 H 2.766988 4.796133 4.187583 8.573780 5.083938 47 H 2.690420 4.482088 4.395355 9.435867 5.582049 48 H 3.436362 5.706844 5.403190 10.241514 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031113 7.922385 6.712234 27 C 8.698126 9.605311 9.359044 8.136723 7.052725 28 C 10.081374 10.988529 10.717452 9.472945 8.413580 29 C 10.846744 11.853578 11.708559 10.518356 9.377557 30 C 10.332335 11.439325 11.457320 10.361671 9.131635 31 C 8.978988 10.109982 10.189791 9.146824 7.884950 32 H 7.949500 8.401466 8.133948 7.370452 6.859902 33 H 9.105806 10.072985 10.137827 9.239444 8.180846 34 H 5.103137 5.998768 5.846268 4.729813 3.535614 35 H 6.804426 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252794 5.275714 5.289011 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040143 8.662782 7.388694 6.406022 42 H 11.923808 12.919537 12.745442 11.534531 10.415729 43 H 11.065147 12.224335 12.325075 11.274976 10.012223 44 H 7.095289 8.254020 8.567312 7.791106 6.554737 45 H 5.426194 6.526818 6.825717 6.107294 4.917459 46 H 6.440687 7.428279 7.307524 6.150621 4.920048 47 H 6.779485 7.936281 8.091809 7.127130 5.814772 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627581 5.616188 6.435993 7.197662 7.207278 33 H 3.174592 3.708349 4.122232 4.110010 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220722 37 H 8.340735 9.143877 10.514501 11.166450 10.527551 38 H 10.055682 10.629309 12.014895 12.850680 12.390318 39 H 8.144521 8.173825 9.455326 10.592914 10.578232 40 H 5.893331 6.117163 7.455016 8.467672 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324182 3.653409 4.731918 5.436427 5.219755 47 H 4.007319 4.726403 5.637003 5.956925 5.402372 48 H 2.666398 3.192199 3.926321 4.232108 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117132 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835414 7.123697 4.775367 3.474570 0.000000 36 H 7.861000 8.761238 8.544469 5.215894 5.207856 37 H 9.150475 8.404898 9.278523 5.631492 6.818174 38 H 11.044739 9.156577 10.911066 7.022257 8.942666 39 H 9.441051 7.424359 9.518289 5.019081 8.084060 40 H 7.126733 6.495476 7.597797 2.752030 5.630491 41 H 3.369655 5.280536 4.270734 3.172617 4.523838 42 H 3.390749 7.978839 4.877092 6.933497 6.066688 43 H 2.136509 7.995363 4.120214 6.556890 4.579169 44 H 2.813191 5.156271 2.673738 3.644926 2.556440 45 H 4.109454 4.603095 3.785201 2.558548 3.022969 46 H 4.246878 7.426933 6.270671 2.645812 3.063032 47 H 4.426060 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749547 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804055 10.085867 7.324190 5.425699 42 H 11.096141 12.249498 13.922023 11.567474 9.485501 43 H 9.734764 11.177409 13.144242 11.543547 9.235665 44 H 6.030603 7.107270 9.061308 8.306218 6.113439 45 H 4.832629 5.528814 7.345109 6.678489 4.606639 46 H 5.807051 6.876294 8.453192 6.377324 4.041522 47 H 5.372195 6.964994 8.864981 7.545815 5.158479 48 H 6.702989 8.111925 9.924019 8.087216 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996184 4.538670 0.000000 45 H 4.566522 7.201935 6.089804 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766689 4.410545 47 H 4.896096 6.869956 5.981327 4.904942 4.824720 48 H 3.557339 5.128175 4.538681 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660502031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2962 2802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000723 0.000000328 2 9 0.000000294 0.000001103 0.000000658 3 9 -0.000000459 0.000000353 -0.000000139 4 8 -0.000000110 -0.000000029 -0.000000338 5 7 0.000000700 0.000000028 0.000000177 6 7 0.000000969 -0.000000700 0.000000384 7 7 0.000000821 -0.000000557 0.000000247 8 7 -0.000000335 0.000000118 -0.000000118 9 7 -0.000000436 -0.000002052 -0.000001175 10 6 0.000000879 -0.000000889 0.000000257 11 6 0.000000977 0.000000012 0.000000534 12 6 0.000000496 -0.000000017 0.000000337 13 6 0.000000118 0.000000498 0.000000139 14 6 -0.000000203 0.000000564 0.000000227 15 6 -0.000000630 0.000000794 0.000000002 16 6 -0.000000014 0.000000441 0.000000033 17 6 -0.000000001 0.000000357 0.000000012 18 6 -0.000000117 -0.000000175 0.000000111 19 6 -0.000000382 -0.000001707 -0.000000996 20 6 -0.000000183 -0.000000452 -0.000000284 21 6 -0.000000026 -0.000000640 -0.000000427 22 6 0.000000077 -0.000001090 -0.000000583 23 6 -0.000000404 -0.000001259 -0.000000722 24 6 -0.000000531 -0.000001141 -0.000000750 25 6 -0.000000368 -0.000000761 -0.000000481 26 6 0.000000029 0.000000503 0.000000245 27 6 -0.000000178 0.000000340 -0.000000030 28 6 -0.000000320 0.000000506 0.000000172 29 6 -0.000000086 0.000000915 0.000000303 30 6 0.000000105 0.000001093 0.000000481 31 6 0.000000070 0.000000954 0.000000488 32 1 0.000001040 -0.000001134 0.000000098 33 1 0.000000953 0.000000170 0.000000689 34 1 -0.000000246 -0.000000186 0.000000040 35 1 -0.000000034 0.000000981 0.000000392 36 1 0.000000070 0.000000268 0.000000172 37 1 0.000000131 -0.000000416 -0.000000112 38 1 0.000000045 -0.000001158 -0.000000507 39 1 -0.000000639 -0.000001359 -0.000000934 40 1 -0.000000541 -0.000000638 -0.000000595 41 1 -0.000000349 0.000000062 -0.000000183 42 1 -0.000000160 0.000001034 0.000000378 43 1 0.000000183 0.000001394 0.000000735 44 1 0.000000655 0.000000474 0.000000539 45 1 0.000000529 0.000000089 0.000000414 46 1 -0.000000816 0.000000554 -0.000000244 47 1 -0.000000813 0.000001028 -0.000000015 48 1 -0.000000698 0.000001005 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000056 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= 1.27D-11 DEPred=-1.91D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00266 0.00303 0.00400 0.00482 Eigenvalues --- 0.00802 0.00946 0.01212 0.01416 0.01627 Eigenvalues --- 0.01797 0.01920 0.02043 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02499 0.03112 0.04626 0.04636 Eigenvalues --- 0.04906 0.05105 0.05429 0.05539 0.05581 Eigenvalues --- 0.05732 0.06003 0.06579 0.06723 0.07081 Eigenvalues --- 0.07410 0.08538 0.08559 0.09850 0.12593 Eigenvalues --- 0.14942 0.15558 0.15826 0.15872 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16106 0.16168 0.16861 0.18441 Eigenvalues --- 0.18882 0.19293 0.20733 0.22013 0.22134 Eigenvalues --- 0.22371 0.22938 0.23064 0.23353 0.23855 Eigenvalues --- 0.24001 0.24619 0.24754 0.24854 0.24963 Eigenvalues --- 0.25076 0.25125 0.25805 0.26061 0.26709 Eigenvalues --- 0.27424 0.29233 0.29400 0.29495 0.31106 Eigenvalues --- 0.32433 0.33455 0.34440 0.34489 0.34524 Eigenvalues --- 0.34595 0.34693 0.34817 0.35280 0.35338 Eigenvalues --- 0.35414 0.35451 0.35470 0.35491 0.35577 Eigenvalues --- 0.35693 0.35963 0.35990 0.36372 0.36802 Eigenvalues --- 0.39745 0.40296 0.40942 0.41763 0.42336 Eigenvalues --- 0.42886 0.44152 0.45364 0.45760 0.46536 Eigenvalues --- 0.46742 0.46819 0.47483 0.47525 0.47897 Eigenvalues --- 0.47994 0.48343 0.49147 0.50854 0.51554 Eigenvalues --- 0.52273 0.53670 0.54175 0.56050 0.59247 Eigenvalues --- 0.63212 0.67568 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.47818424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88312916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24933 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 -0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.184804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391342 9.345250 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125529 10.941223 5.939045 7 7 0 2.681254 12.651177 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199774 11.972321 10 6 0 3.039733 11.827516 5.584262 11 6 0 1.459742 12.231672 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369735 7.119384 3.455921 16 6 0 -1.475304 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681828 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362922 10.063668 22 6 0 0.820042 5.787067 10.912859 23 6 0 2.016329 5.273689 10.389926 24 6 0 2.265902 5.345646 9.012282 25 6 0 1.325479 5.920909 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284806 1.974632 28 6 0 1.303031 9.709462 0.659614 29 6 0 0.339179 10.493158 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884504 6.084719 33 1 0 0.801764 12.632184 3.523106 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210873 8.979434 4.143983 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020642 6.776336 10.485673 38 1 0 0.630869 5.739815 11.979830 39 1 0 3.190848 4.948603 8.607836 40 1 0 1.513971 5.969745 7.105377 41 1 0 1.960997 8.672039 2.421738 42 1 0 0.462300 10.806142 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941710 11.087859 4.836176 45 1 0 -0.251740 10.115173 6.146553 46 1 0 -0.490033 6.497020 3.635562 47 1 0 -2.265113 6.519457 3.637547 48 1 0 -1.371462 7.427370 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610089 2.852450 0.000000 6 N 5.938703 5.186189 6.195512 3.086656 1.350503 7 N 7.633017 5.326138 5.677852 4.515778 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141446 9.011230 10.179128 10 C 7.218944 5.844666 6.183117 4.074176 2.083204 11 C 6.596110 4.018615 5.280945 3.827132 1.345686 12 C 4.088689 3.015390 5.833711 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059292 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927553 18 C 2.543225 6.358968 8.775471 4.072176 5.347672 19 C 8.188862 11.582970 12.242068 7.976607 9.179407 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734458 10.829020 6.071503 7.054116 22 C 6.073827 9.959775 11.624415 6.958441 7.964896 23 C 6.764674 10.225737 11.204120 6.763247 8.012197 24 C 6.297184 9.316372 9.898638 5.606814 7.152396 25 C 4.981851 7.997037 8.962272 4.468945 6.128836 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666039 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823274 4.796612 3.125399 33 H 6.776993 3.412357 5.102637 4.320799 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249769 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746269 11.360534 6.574103 7.303890 38 H 6.770110 10.822113 12.673205 7.979466 8.812667 39 H 7.122447 9.755120 9.735515 5.795004 7.480537 40 H 4.926399 7.377039 7.952438 3.622013 5.632877 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444160 44 H 4.150747 2.316430 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463544 4.388897 6.572889 3.945792 5.962633 48 H 4.611350 3.467522 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445866 0.000000 9 N 9.194542 11.289973 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975852 0.000000 11 C 2.203544 1.322386 5.676601 11.356868 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945687 3.172180 10.364931 6.792626 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560379 19 C 8.261236 10.413706 6.486658 1.163213 9.127058 20 C 5.643492 7.883097 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207163 9.422983 5.089862 2.592214 8.191118 24 C 6.385528 8.562510 4.252122 3.510836 7.373247 25 C 5.552427 7.755035 2.871222 4.833496 6.672537 26 C 4.023511 4.382584 4.427013 11.345341 4.659427 27 C 4.397564 4.502680 5.181884 11.508995 4.787733 28 C 5.483258 5.080320 6.531368 12.821917 5.635108 29 C 6.175871 5.530408 7.208055 13.915190 6.306041 30 C 5.916241 5.428592 6.690524 13.790193 6.208602 31 C 4.909029 4.873723 5.365997 12.571950 5.434529 32 H 2.101061 2.151171 6.370671 9.683610 1.081944 33 H 3.232408 2.149318 6.169884 12.299719 3.147119 34 H 3.262195 5.057399 1.907185 8.163214 4.410048 35 H 5.086772 6.131259 3.322082 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922175 9.124991 4.073550 5.635899 8.125571 38 H 8.110471 10.341291 5.835948 3.493214 9.152378 39 H 6.645964 8.713740 4.891963 3.494513 7.515603 40 H 5.142949 7.242563 2.525499 5.647372 6.241413 41 H 4.188999 4.576932 4.923689 10.699244 4.595897 42 H 7.123756 6.257274 8.281067 14.916154 7.131719 43 H 6.713176 6.094321 7.452677 14.704723 6.975817 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187277 2.767062 9.223663 3.752611 46 H 5.647844 6.985387 2.990119 9.638207 6.683628 47 H 6.642789 7.932576 3.470414 10.546422 7.752844 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346681 19 C 10.394389 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386908 6.411888 6.528304 6.146294 6.769053 22 C 9.269065 7.492003 7.594889 7.344592 7.885184 23 C 9.275494 7.683390 7.628972 7.543355 7.934258 24 C 8.393239 6.839696 6.597878 6.599031 6.872929 25 C 7.414741 5.641207 5.342670 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655268 29 C 4.715299 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414308 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625737 6.564929 6.820659 6.312885 7.046770 38 H 10.104146 8.352754 8.556438 8.275302 8.863558 39 H 8.646156 7.296864 6.939010 7.074725 7.214807 40 H 6.869375 5.155173 4.627049 4.613647 4.791238 41 H 4.047392 3.828738 2.726234 3.862669 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944581 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907196 9.546560 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956509 7.074044 8.928454 7.173715 33 H 5.731540 7.623335 7.225602 11.307138 8.092890 34 H 2.423351 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627235 9.876278 44 H 3.379877 5.139678 5.008895 9.885334 6.130763 45 H 2.556636 3.927237 3.540243 8.132813 4.485811 46 H 2.766988 4.796141 4.187584 8.573773 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922403 6.712254 27 C 8.698110 9.605298 9.359047 8.136743 7.052746 28 C 10.081359 10.988517 10.717455 9.472965 8.413601 29 C 10.846728 11.853564 11.708561 10.518375 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131653 31 C 8.978969 10.109966 10.189791 9.146840 7.884967 32 H 7.949483 8.401460 8.133994 7.370547 6.859992 33 H 9.105764 10.072955 10.137841 9.239501 8.180901 34 H 5.103121 5.998756 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171289 36 H 2.932189 4.252798 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662786 7.388716 6.406046 42 H 11.923793 12.919524 12.745444 11.534550 10.415748 43 H 11.065128 12.224319 12.325075 11.274992 10.012239 44 H 7.095246 8.253984 8.567305 7.791126 6.554758 45 H 5.426151 6.526783 6.825710 6.107316 4.917486 46 H 6.440693 7.428283 7.307518 6.150606 4.920032 47 H 6.779501 7.936293 8.091805 7.127110 5.814752 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197626 7.207249 33 H 3.174617 3.708392 4.122275 4.110040 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340701 9.143847 10.514472 11.166419 10.527517 38 H 10.055657 10.629287 12.014873 12.850657 12.390294 39 H 8.144553 8.173861 9.455361 10.592947 10.578263 40 H 5.893370 6.117205 7.455055 8.467708 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666401 3.192203 3.926327 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544437 5.215891 5.207856 37 H 9.150440 8.404840 9.278441 5.631464 6.818161 38 H 11.044713 9.156543 10.911010 7.022237 8.942658 39 H 9.441081 7.424498 9.518383 5.019112 8.084069 40 H 7.126767 6.495610 7.597894 2.752081 5.630502 41 H 3.369655 5.280513 4.270781 3.172618 4.523839 42 H 3.390749 7.978800 4.877121 6.933497 6.066687 43 H 2.136509 7.995334 4.120214 6.556890 4.579167 44 H 2.813195 5.156272 2.673723 3.644923 2.556435 45 H 4.109458 4.603102 3.785193 2.558545 3.022977 46 H 4.246883 7.426934 6.270696 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749567 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804028 10.085846 7.324228 5.425744 42 H 11.096140 12.249467 13.922000 11.567507 9.485536 43 H 9.734758 11.177374 13.144216 11.543576 9.235697 44 H 6.030575 7.107199 9.061257 8.306258 6.113488 45 H 4.832611 5.528744 7.345058 6.678531 4.606697 46 H 5.807060 6.876306 8.453200 6.377303 4.041494 47 H 5.372210 6.965021 8.865001 7.545785 5.158440 48 H 6.702997 8.111931 9.924023 8.087203 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538675 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557342 5.128181 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658195709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000031 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000081 0.000000687 0.000000412 2 9 0.000000361 0.000001089 0.000000668 3 9 -0.000000423 0.000000316 -0.000000137 4 8 -0.000000090 -0.000000096 -0.000000121 5 7 0.000000606 -0.000000308 0.000000472 6 7 0.000000676 -0.000000501 0.000000147 7 7 0.000001302 -0.000000562 0.000000511 8 7 -0.000000095 0.000000049 -0.000000187 9 7 -0.000000429 -0.000002060 -0.000001169 10 6 0.000000947 -0.000000667 0.000000087 11 6 0.000000872 -0.000000189 0.000000494 12 6 0.000000557 0.000000250 0.000000329 13 6 -0.000000034 0.000000327 0.000000174 14 6 -0.000000187 0.000000589 0.000000154 15 6 -0.000000678 0.000000885 -0.000000005 16 6 -0.000000221 0.000000484 0.000000178 17 6 -0.000000110 0.000000314 0.000000081 18 6 -0.000000165 -0.000000014 -0.000000067 19 6 -0.000000318 -0.000001721 -0.000000933 20 6 -0.000000172 -0.000000486 -0.000000390 21 6 -0.000000068 -0.000000638 -0.000000269 22 6 -0.000000174 -0.000001040 -0.000000491 23 6 -0.000000247 -0.000001344 -0.000000735 24 6 -0.000000424 -0.000001126 -0.000000793 25 6 -0.000000429 -0.000000692 -0.000000607 26 6 -0.000000038 0.000000532 0.000000205 27 6 -0.000000210 0.000000316 0.000000042 28 6 -0.000000320 0.000000574 0.000000043 29 6 -0.000000090 0.000000885 0.000000330 30 6 0.000000073 0.000001082 0.000000591 31 6 0.000000068 0.000000931 0.000000446 32 1 0.000001002 -0.000001157 0.000000093 33 1 0.000000884 0.000000236 0.000000572 34 1 -0.000000158 -0.000000153 -0.000000138 35 1 -0.000000026 0.000000954 0.000000395 36 1 0.000000000 0.000000288 0.000000118 37 1 0.000000141 -0.000000487 -0.000000116 38 1 0.000000015 -0.000001182 -0.000000496 39 1 -0.000000609 -0.000001328 -0.000000965 40 1 -0.000000498 -0.000000605 -0.000000565 41 1 -0.000000345 0.000000038 -0.000000164 42 1 -0.000000162 0.000001041 0.000000365 43 1 0.000000200 0.000001392 0.000000726 44 1 0.000000651 0.000000478 0.000000622 45 1 0.000000540 0.000000048 0.000000315 46 1 -0.000000784 0.000000538 -0.000000226 47 1 -0.000000784 0.000001045 -0.000000015 48 1 -0.000000690 0.000000988 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 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= 4.55D-13 DEPred=-2.18D-11 R=-2.08D-02 Trust test=-2.08D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00505 Eigenvalues --- 0.00796 0.00942 0.01196 0.01423 0.01625 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02229 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02395 Eigenvalues --- 0.02485 0.02498 0.03108 0.04622 0.04635 Eigenvalues --- 0.04881 0.05101 0.05439 0.05538 0.05580 Eigenvalues --- 0.05758 0.05993 0.06563 0.06724 0.07088 Eigenvalues --- 0.07411 0.08533 0.08564 0.09843 0.12594 Eigenvalues --- 0.14942 0.15553 0.15815 0.15868 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16105 0.16171 0.16871 0.18393 Eigenvalues --- 0.18851 0.19303 0.20656 0.22006 0.22088 Eigenvalues --- 0.22339 0.22934 0.23042 0.23364 0.23861 Eigenvalues --- 0.24001 0.24615 0.24750 0.24849 0.24966 Eigenvalues --- 0.25075 0.25129 0.25810 0.26068 0.26699 Eigenvalues --- 0.27413 0.29260 0.29403 0.29497 0.31116 Eigenvalues --- 0.32426 0.33464 0.34428 0.34483 0.34522 Eigenvalues --- 0.34583 0.34694 0.34816 0.35278 0.35337 Eigenvalues --- 0.35414 0.35450 0.35471 0.35491 0.35578 Eigenvalues --- 0.35692 0.35963 0.36011 0.36368 0.36804 Eigenvalues --- 0.39741 0.40284 0.40948 0.41765 0.42331 Eigenvalues --- 0.42870 0.44124 0.45365 0.45664 0.46539 Eigenvalues --- 0.46716 0.46817 0.47479 0.47529 0.47884 Eigenvalues --- 0.47991 0.48362 0.49127 0.50848 0.51499 Eigenvalues --- 0.52214 0.53663 0.54167 0.56068 0.59234 Eigenvalues --- 0.63272 0.67532 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.67132678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90046479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 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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=-1.140053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391331 9.345236 -0.041478 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941220 5.939061 7 7 0 2.681284 12.651148 4.565564 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766284 4.199791 11.972321 10 6 0 3.039742 11.827499 5.584275 11 6 0 1.459770 12.231652 4.281603 12 6 0 -0.109699 10.439044 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119391 3.455923 16 6 0 -1.475308 7.895681 5.810244 17 6 0 -2.183648 7.277660 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110580 6.362885 10.063664 22 6 0 0.820026 5.787033 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265924 5.345695 9.012287 25 6 0 1.325499 5.920953 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709454 0.659610 29 6 0 0.339172 10.493152 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884484 6.084743 33 1 0 0.801806 12.632159 3.523081 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070017 8.960872 37 1 0 -1.020677 6.776263 10.485666 38 1 0 0.630839 5.739750 11.979821 39 1 0 3.190886 4.948685 8.607844 40 1 0 1.514004 5.969818 7.105386 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462292 10.806134 -0.986515 43 1 0 -1.565891 11.471805 0.357050 44 1 0 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6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358971 8.775469 4.072177 5.347671 19 C 8.188864 11.582969 12.242063 7.976605 9.179393 20 C 3.982864 7.642705 9.471928 4.748865 6.060384 21 C 4.699270 8.734473 10.829029 6.071515 7.054139 22 C 6.073827 9.959787 11.624422 6.958450 7.964912 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316361 9.898622 5.606798 7.152357 25 C 4.981853 7.997026 8.962256 4.468927 6.128797 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006676 6.919652 6.823302 4.796609 3.125399 33 H 6.777017 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746295 11.360553 6.574125 7.303938 38 H 6.770109 10.822131 12.673219 7.979482 8.812699 39 H 7.122449 9.755100 9.735487 5.794978 7.480477 40 H 4.926403 7.377016 7.952409 3.621976 5.632810 41 H 6.561007 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555517 4.510069 5.769515 5.444168 44 H 4.150767 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471311 2.630700 5.189939 47 H 3.463533 4.388896 6.572884 3.945793 5.962632 48 H 4.611345 3.467518 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194519 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975817 0.000000 11 C 2.203544 1.322387 5.676592 11.356845 2.087248 12 C 2.434925 3.603325 3.376464 10.049172 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945680 3.172183 10.364935 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378639 1.378670 6.862468 6.560368 19 C 8.261215 10.413674 6.486659 1.163213 9.127026 20 C 5.643479 7.883083 2.462904 5.393122 6.869678 21 C 6.555431 8.807149 3.732662 4.832392 7.736373 22 C 7.280700 9.532495 4.877859 3.510305 8.355126 23 C 7.207144 9.422957 5.089863 2.592214 8.191089 24 C 6.385479 8.562448 4.252120 3.510837 7.373185 25 C 5.552378 7.754977 2.871218 4.833496 6.672477 26 C 4.023524 4.382583 4.427012 11.345338 4.659437 27 C 4.397583 4.502675 5.181883 11.508991 4.787745 28 C 5.483280 5.080319 6.531367 12.821913 5.635126 29 C 6.175891 5.530415 7.208053 13.915186 6.306060 30 C 5.916256 5.428603 6.690524 13.790190 6.208619 31 C 4.909041 4.873731 5.365997 12.571948 5.434542 32 H 2.101061 2.151171 6.370654 9.683566 1.081944 33 H 3.232408 2.149318 6.169879 12.299699 3.147119 34 H 3.262192 5.057380 1.907184 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144498 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922216 9.125043 4.073557 5.635898 8.125615 38 H 8.110497 10.341323 5.835951 3.493214 9.152404 39 H 6.645892 8.713648 4.891959 3.494514 7.515511 40 H 5.142870 7.242473 2.525492 5.647372 6.241320 41 H 4.189018 4.576920 4.923686 10.699239 4.595906 42 H 7.123776 6.257282 8.281066 14.916150 7.131740 43 H 6.713190 6.094337 7.452678 14.704720 6.975835 44 H 3.262785 3.955136 4.085948 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985374 2.990122 9.638214 6.683624 47 H 6.642789 7.932571 3.470416 10.546428 7.752842 48 H 6.086694 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681097 4.387805 4.270113 3.670762 4.346680 19 C 10.394369 8.972017 8.927987 8.919926 9.263364 20 C 7.400315 5.369022 5.282777 4.933532 5.478278 21 C 8.386933 6.411914 6.528318 6.146298 6.769050 22 C 9.269081 7.492024 7.594900 7.344596 7.885182 23 C 9.275477 7.683390 7.628971 7.543356 7.934261 24 C 8.393191 6.839676 6.597864 6.599028 6.872937 25 C 7.414695 5.641185 5.342655 5.237057 5.562505 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715296 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877008 4.951738 5.671654 37 H 8.625791 6.564975 6.820684 6.312893 7.046763 38 H 10.104180 8.352785 8.556455 8.275307 8.863553 39 H 8.646081 7.296829 6.938987 7.074720 7.214819 40 H 6.869297 5.155130 4.627019 4.613640 4.791254 41 H 4.047372 3.828739 2.726234 3.862667 3.817594 42 H 5.547985 6.138419 5.438442 6.176501 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519517 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224461 7.967938 12.730873 9.097429 31 C 4.534346 6.862831 6.616152 11.491682 7.770011 32 H 6.777549 7.956501 7.074028 8.928412 7.173691 33 H 5.731543 7.623354 7.225607 11.307122 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592438 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616585 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139697 5.008907 9.885337 6.130773 45 H 2.556637 3.927249 3.540251 8.132816 4.485818 46 H 2.766988 4.796136 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435866 5.582050 48 H 3.436362 5.706846 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031113 7.922389 6.712239 27 C 8.698121 9.605306 9.359044 8.136727 7.052730 28 C 10.081370 10.988525 10.717452 9.472950 8.413585 29 C 10.846739 11.853573 11.708559 10.518361 9.377562 30 C 10.332330 11.439321 11.457320 10.361675 9.131639 31 C 8.978982 10.109977 10.189790 9.146828 7.884954 32 H 7.949493 8.401461 8.133957 7.370475 6.859924 33 H 9.105793 10.072975 10.137829 9.239458 8.180860 34 H 5.103132 5.998764 5.846268 4.729817 3.535620 35 H 6.804424 8.074366 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923804 12.919533 12.745442 11.534536 10.415734 43 H 11.065142 12.224330 12.325075 11.274980 10.012227 44 H 7.095277 8.254009 8.567309 7.791111 6.554742 45 H 5.426181 6.526808 6.825714 6.107299 4.917466 46 H 6.440689 7.428281 7.307523 6.150617 4.920044 47 H 6.779490 7.936285 8.091809 7.127125 5.814767 48 H 7.831951 8.934989 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616180 6.435982 7.197652 7.207270 33 H 3.174599 3.708360 4.122243 4.110017 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002129 5.059903 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340725 9.143869 10.514493 11.166441 10.527541 38 H 10.055674 10.629302 12.014888 12.850673 12.390311 39 H 8.144529 8.173834 9.455335 10.592922 10.578240 40 H 5.893342 6.117174 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192201 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761239 8.544460 5.215893 5.207856 37 H 9.150464 8.404879 9.278499 5.631484 6.818171 38 H 11.044731 9.156564 10.911048 7.022251 8.942663 39 H 9.441058 7.424394 9.518313 5.019089 8.084062 40 H 7.126742 6.495511 7.597823 2.752044 5.630494 41 H 3.369655 5.280529 4.270746 3.172617 4.523839 42 H 3.390749 7.978828 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426933 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839895 3.874001 2.512152 48 H 3.062201 7.887414 5.749552 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324200 5.425711 42 H 11.096141 12.249489 13.922015 11.567482 9.485510 43 H 9.734763 11.177399 13.144234 11.543554 9.235674 44 H 6.030595 7.107250 9.061293 8.306228 6.113453 45 H 4.832624 5.528794 7.345094 6.678500 4.606655 46 H 5.807054 6.876298 8.453195 6.377319 4.041515 47 H 5.372200 6.965002 8.864988 7.545807 5.158469 48 H 6.702992 8.111927 9.924021 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896098 6.869957 5.981328 4.904941 4.824721 48 H 3.557341 5.128177 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660638930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000069 0.000000747 0.000000302 2 9 0.000000306 0.000001104 0.000000660 3 9 -0.000000457 0.000000345 -0.000000133 4 8 -0.000000159 -0.000000020 -0.000000221 5 7 0.000000828 0.000000018 0.000000251 6 7 0.000000824 -0.000000673 0.000000263 7 7 0.000000860 -0.000000470 0.000000215 8 7 -0.000000301 0.000000086 -0.000000040 9 7 -0.000000417 -0.000002064 -0.000001157 10 6 0.000000896 -0.000000942 0.000000328 11 6 0.000000874 -0.000000088 0.000000506 12 6 0.000000525 0.000000079 0.000000363 13 6 0.000000104 0.000000429 0.000000148 14 6 -0.000000191 0.000000607 0.000000203 15 6 -0.000000639 0.000000793 -0.000000016 16 6 -0.000000059 0.000000435 0.000000092 17 6 0.000000038 0.000000315 0.000000054 18 6 -0.000000095 -0.000000121 -0.000000035 19 6 -0.000000377 -0.000001712 -0.000000989 20 6 -0.000000203 -0.000000449 -0.000000314 21 6 -0.000000012 -0.000000645 -0.000000361 22 6 0.000000012 -0.000001065 -0.000000562 23 6 -0.000000376 -0.000001266 -0.000000751 24 6 -0.000000518 -0.000001139 -0.000000760 25 6 -0.000000365 -0.000000767 -0.000000504 26 6 0.000000016 0.000000513 0.000000230 27 6 -0.000000209 0.000000344 0.000000004 28 6 -0.000000281 0.000000504 0.000000134 29 6 -0.000000109 0.000000915 0.000000305 30 6 0.000000079 0.000001100 0.000000511 31 6 0.000000104 0.000000929 0.000000483 32 1 0.000001077 -0.000001129 0.000000116 33 1 0.000000971 0.000000173 0.000000686 34 1 -0.000000214 -0.000000158 -0.000000062 35 1 -0.000000038 0.000000963 0.000000394 36 1 0.000000041 0.000000273 0.000000172 37 1 0.000000123 -0.000000429 -0.000000116 38 1 0.000000035 -0.000001164 -0.000000509 39 1 -0.000000634 -0.000001348 -0.000000945 40 1 -0.000000533 -0.000000626 -0.000000581 41 1 -0.000000349 0.000000059 -0.000000186 42 1 -0.000000159 0.000001038 0.000000368 43 1 0.000000190 0.000001393 0.000000731 44 1 0.000000652 0.000000460 0.000000562 45 1 0.000000530 0.000000076 0.000000370 46 1 -0.000000815 0.000000549 -0.000000241 47 1 -0.000000809 0.000001032 -0.000000012 48 1 -0.000000697 0.000000998 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000191 RMS 0.000000038 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 1.59D-11 DEPred=-1.14D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00483 Eigenvalues --- 0.00801 0.00946 0.01211 0.01418 0.01626 Eigenvalues --- 0.01797 0.01920 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02499 0.03112 0.04627 0.04636 Eigenvalues --- 0.04904 0.05105 0.05431 0.05539 0.05581 Eigenvalues --- 0.05736 0.06005 0.06579 0.06725 0.07084 Eigenvalues --- 0.07411 0.08538 0.08561 0.09852 0.12594 Eigenvalues --- 0.14947 0.15559 0.15825 0.15875 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16106 0.16170 0.16863 0.18447 Eigenvalues --- 0.18887 0.19295 0.20709 0.22013 0.22130 Eigenvalues --- 0.22369 0.22939 0.23064 0.23353 0.23853 Eigenvalues --- 0.23999 0.24616 0.24755 0.24853 0.24965 Eigenvalues --- 0.25075 0.25125 0.25807 0.26066 0.26700 Eigenvalues --- 0.27422 0.29250 0.29396 0.29496 0.31111 Eigenvalues --- 0.32429 0.33457 0.34441 0.34489 0.34523 Eigenvalues --- 0.34595 0.34692 0.34817 0.35285 0.35340 Eigenvalues --- 0.35414 0.35451 0.35471 0.35491 0.35582 Eigenvalues --- 0.35693 0.35962 0.35996 0.36366 0.36814 Eigenvalues --- 0.39743 0.40306 0.40932 0.41762 0.42336 Eigenvalues --- 0.42883 0.44152 0.45365 0.45755 0.46539 Eigenvalues --- 0.46747 0.46819 0.47488 0.47532 0.47904 Eigenvalues --- 0.47996 0.48339 0.49144 0.50834 0.51535 Eigenvalues --- 0.52256 0.53670 0.54166 0.56055 0.59254 Eigenvalues --- 0.63252 0.67561 1.25950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.39957235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88650545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 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0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.575767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584263 11 6 0 1.459744 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265903 5.345650 9.012282 25 6 0 1.325481 5.920913 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084721 33 1 0 0.801768 12.632182 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020645 6.776330 10.485673 38 1 0 0.630867 5.739810 11.979829 39 1 0 3.190851 4.948610 8.607836 40 1 0 1.513974 5.969751 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852449 0.000000 6 N 5.938702 5.186189 6.195514 3.086656 1.350503 7 N 7.633017 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218943 5.844667 6.183119 4.074175 2.083204 11 C 6.596110 4.018617 5.280944 3.827131 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188863 11.582970 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962271 4.468944 6.128833 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823276 4.796611 3.125399 33 H 6.776995 3.412359 5.102634 4.320798 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735512 5.795002 7.480532 40 H 4.926400 7.377037 7.952436 3.622010 5.632872 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316430 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388897 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194540 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413703 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422981 5.089862 2.592214 8.191115 24 C 6.385524 8.562505 4.252122 3.510837 7.373242 25 C 5.552423 7.755030 2.871222 4.833496 6.672532 26 C 4.023512 4.382584 4.427013 11.345341 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787733 28 C 5.483260 5.080320 6.531368 12.821917 5.635110 29 C 6.175873 5.530409 7.208054 13.915189 6.306043 30 C 5.916242 5.428593 6.690524 13.790192 6.208603 31 C 4.909030 4.873723 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683606 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717423 8.207882 37 H 6.922178 9.124995 4.073550 5.635899 8.125574 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645958 8.713732 4.891963 3.494513 7.515595 40 H 5.142942 7.242556 2.525498 5.647372 6.241405 41 H 4.189000 4.576931 4.923688 10.699243 4.595897 42 H 7.123758 6.257274 8.281067 14.916154 7.131721 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187277 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817712 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393235 6.839694 6.597877 6.599031 6.872929 25 C 7.414738 5.641205 5.342669 5.237060 5.562497 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625742 6.564933 6.820661 6.312886 7.046769 38 H 10.104149 8.352756 8.556439 8.275302 8.863557 39 H 8.646150 7.296861 6.939008 7.074724 7.214808 40 H 6.869368 5.155170 4.627047 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903283 11.853602 8.745244 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928450 7.173712 33 H 5.731540 7.623336 7.225602 11.307137 8.092890 34 H 2.423350 4.173124 3.158014 7.099947 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139679 5.008896 9.885335 6.130764 45 H 2.556636 3.927238 3.540244 8.132814 4.485812 46 H 2.766988 4.796141 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518374 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133990 7.370541 6.859986 33 H 9.105767 10.072956 10.137840 9.239497 8.180898 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923793 12.919525 12.745444 11.534549 10.415746 43 H 11.065130 12.224320 12.325075 11.274991 10.012238 44 H 7.095249 8.253986 8.567305 7.791125 6.554757 45 H 5.426154 6.526785 6.825711 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127111 5.814752 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435960 7.197628 7.207251 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514474 11.166421 10.527519 38 H 10.055659 10.629288 12.014875 12.850658 12.390295 39 H 8.144551 8.173858 9.455359 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997079 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761245 8.544438 5.215891 5.207856 37 H 9.150442 8.404843 9.278446 5.631465 6.818162 38 H 11.044715 9.156544 10.911013 7.022238 8.942658 39 H 9.441079 7.424489 9.518377 5.019110 8.084068 40 H 7.126765 6.495602 7.597888 2.752077 5.630501 41 H 3.369655 5.280514 4.270779 3.172618 4.523839 42 H 3.390749 7.978802 4.877119 6.933497 6.066687 43 H 2.136509 7.995336 4.120215 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644924 2.556435 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426934 6.270694 2.645808 3.063032 47 H 4.426062 8.601741 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567505 9.485534 43 H 9.734758 11.177376 13.144218 11.543574 9.235695 44 H 6.030577 7.107204 9.061260 8.306256 6.113486 45 H 4.832612 5.528748 7.345062 6.678529 4.606694 46 H 5.807060 6.876305 8.453199 6.377304 4.041495 47 H 5.372209 6.965020 8.864999 7.545786 5.158442 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390542 6.054301 4.766686 4.410543 47 H 4.896101 6.869961 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658606351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2636. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2441 612. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000052 0.000000696 0.000000378 2 9 0.000000350 0.000001098 0.000000668 3 9 -0.000000429 0.000000319 -0.000000135 4 8 -0.000000121 -0.000000080 -0.000000108 5 7 0.000000666 -0.000000295 0.000000482 6 7 0.000000639 -0.000000467 0.000000081 7 7 0.000001288 -0.000000491 0.000000442 8 7 -0.000000155 0.000000074 -0.000000182 9 7 -0.000000382 -0.000002085 -0.000001126 10 6 0.000000942 -0.000000761 0.000000183 11 6 0.000000845 -0.000000239 0.000000520 12 6 0.000000569 0.000000248 0.000000354 13 6 -0.000000015 0.000000340 0.000000170 14 6 -0.000000194 0.000000623 0.000000159 15 6 -0.000000662 0.000000862 -0.000000011 16 6 -0.000000153 0.000000460 0.000000177 17 6 -0.000000109 0.000000299 0.000000114 18 6 -0.000000159 -0.000000002 -0.000000131 19 6 -0.000000587 -0.000001567 -0.000001176 20 6 -0.000000177 -0.000000489 -0.000000366 21 6 -0.000000041 -0.000000664 -0.000000199 22 6 0.000000015 -0.000001122 -0.000000558 23 6 -0.000000180 -0.000001379 -0.000000665 24 6 -0.000000453 -0.000001143 -0.000000593 25 6 -0.000000354 -0.000000735 -0.000000590 26 6 -0.000000036 0.000000525 0.000000212 27 6 -0.000000227 0.000000324 0.000000047 28 6 -0.000000299 0.000000555 0.000000053 29 6 -0.000000104 0.000000894 0.000000325 30 6 0.000000067 0.000001088 0.000000580 31 6 0.000000094 0.000000917 0.000000457 32 1 0.000001015 -0.000001141 0.000000089 33 1 0.000000896 0.000000230 0.000000570 34 1 -0.000000150 -0.000000150 -0.000000154 35 1 -0.000000029 0.000000946 0.000000397 36 1 0.000000005 0.000000285 0.000000130 37 1 0.000000115 -0.000000480 -0.000000125 38 1 -0.000000005 -0.000001179 -0.000000533 39 1 -0.000000637 -0.000001297 -0.000000972 40 1 -0.000000507 -0.000000586 -0.000000581 41 1 -0.000000339 0.000000038 -0.000000171 42 1 -0.000000161 0.000001041 0.000000364 43 1 0.000000202 0.000001392 0.000000726 44 1 0.000000647 0.000000475 0.000000614 45 1 0.000000537 0.000000051 0.000000307 46 1 -0.000000795 0.000000538 -0.000000230 47 1 -0.000000791 0.000001043 -0.000000012 48 1 -0.000000692 0.000000990 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 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 0.000000293 RMS 0.000000048 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= -9.09D-12 DEPred=-9.58D-12 R= 9.50D-01 Trust test= 9.50D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00518 Eigenvalues --- 0.00794 0.00940 0.01188 0.01426 0.01625 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02394 Eigenvalues --- 0.02485 0.02498 0.03107 0.04621 0.04637 Eigenvalues --- 0.04871 0.05103 0.05442 0.05539 0.05579 Eigenvalues --- 0.05768 0.05987 0.06554 0.06725 0.07094 Eigenvalues --- 0.07413 0.08533 0.08565 0.09839 0.12600 Eigenvalues --- 0.14964 0.15552 0.15808 0.15866 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16019 0.16106 0.16172 0.16873 0.18371 Eigenvalues --- 0.18853 0.19302 0.20676 0.21999 0.22073 Eigenvalues --- 0.22323 0.22937 0.23038 0.23366 0.23859 Eigenvalues --- 0.23998 0.24606 0.24752 0.24849 0.24966 Eigenvalues --- 0.25075 0.25129 0.25812 0.26067 0.26690 Eigenvalues --- 0.27415 0.29270 0.29400 0.29500 0.31119 Eigenvalues --- 0.32430 0.33466 0.34424 0.34481 0.34520 Eigenvalues --- 0.34575 0.34693 0.34815 0.35280 0.35338 Eigenvalues --- 0.35414 0.35450 0.35470 0.35491 0.35582 Eigenvalues --- 0.35692 0.35963 0.36014 0.36360 0.36816 Eigenvalues --- 0.39731 0.40302 0.40840 0.41753 0.42336 Eigenvalues --- 0.42872 0.44121 0.45362 0.45744 0.46542 Eigenvalues --- 0.46721 0.46817 0.47494 0.47529 0.47904 Eigenvalues --- 0.47995 0.48337 0.49131 0.50817 0.51486 Eigenvalues --- 0.52202 0.53660 0.54157 0.56068 0.59241 Eigenvalues --- 0.63309 0.67533 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.56610295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89899416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00002 -0.00002 -1.55468 D15 2.58236 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54389 -0.00000 0.00000 -0.00002 -0.00002 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.975245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817172 2.790036 3 9 0 2.391325 9.345229 -0.041480 4 8 0 1.083779 8.428254 4.480559 5 7 0 1.110907 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939066 7 7 0 2.681294 12.651140 4.565561 8 7 0 -0.489327 7.380108 6.492310 9 7 0 3.766285 4.199794 11.972320 10 6 0 3.039746 11.827495 5.584279 11 6 0 1.459780 12.231645 4.281598 12 6 0 -0.109698 10.439047 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344519 4.379680 15 6 0 -1.369749 7.119394 3.455925 16 6 0 -1.475308 7.895684 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030405 7.772168 19 6 0 2.981168 4.681844 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110587 6.362869 10.063662 22 6 0 0.820019 5.787018 10.912852 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265932 5.345713 9.012289 25 6 0 1.325507 5.920971 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974628 28 6 0 1.303019 9.709449 0.659608 29 6 0 0.339168 10.493148 0.044162 30 6 0 -0.779369 10.860556 0.785694 31 6 0 -0.891915 10.436118 2.099970 32 1 0 3.997287 11.884480 6.084750 33 1 0 0.801820 12.632150 3.523071 34 1 0 0.898478 7.980581 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020692 6.776233 10.485664 38 1 0 0.630826 5.739722 11.979817 39 1 0 3.190901 4.948717 8.607848 40 1 0 1.514019 5.969848 7.105391 41 1 0 1.960984 8.672028 2.421734 42 1 0 0.462289 10.806129 -0.986517 43 1 0 -1.565893 11.471805 0.357049 44 1 0 -0.941701 11.087875 4.836168 45 1 0 -0.251745 10.115185 6.146549 46 1 0 -0.490048 6.497027 3.635563 47 1 0 -2.265128 6.519470 3.637555 48 1 0 -1.371479 7.427381 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447020 3.884227 5.610096 2.852441 0.000000 6 N 5.938702 5.186197 6.195545 3.086661 1.350503 7 N 7.633032 5.326155 5.677848 4.515755 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384988 9 N 9.349224 12.699491 13.141439 9.011227 10.179111 10 C 7.218947 5.844680 6.183144 4.074168 2.083204 11 C 6.596131 4.018629 5.280926 3.827107 1.345686 12 C 4.088705 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715536 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233804 7.162034 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358973 8.775468 4.072177 5.347672 19 C 8.188863 11.582969 12.242062 7.976604 9.179391 20 C 3.982864 7.642707 9.471928 4.748866 6.060384 21 C 4.699270 8.734479 10.829033 6.071521 7.054151 22 C 6.073826 9.959792 11.624426 6.958455 7.964922 23 C 6.764675 10.225738 11.204115 6.763245 8.012184 24 C 6.297187 9.316357 9.898616 5.606793 7.152344 25 C 4.981854 7.997022 8.962250 4.468921 6.128783 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595401 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919656 6.823313 4.796608 3.125399 33 H 6.777025 3.412372 5.102588 4.320767 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249758 35 H 2.845821 2.292980 6.231552 3.357358 4.114144 36 H 2.448617 7.257326 10.605956 6.040883 6.851086 37 H 4.423456 8.746306 11.360562 6.574135 7.303960 38 H 6.770108 10.822140 12.673225 7.979489 8.812715 39 H 7.122450 9.755093 9.735478 5.794968 7.480455 40 H 4.926405 7.377008 7.952398 3.621962 5.632784 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125373 43 H 7.374191 2.555517 4.510069 5.769515 5.444170 44 H 4.150774 2.316427 6.159329 3.361936 2.072206 45 H 3.497302 3.846042 6.772766 2.721191 2.044554 46 H 4.208509 4.651707 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572882 3.945794 5.962631 48 H 4.611342 3.467518 4.882057 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194515 11.289930 7.632506 0.000000 10 C 1.321801 1.358184 5.749619 9.975808 0.000000 11 C 2.203544 1.322387 5.676590 11.356840 2.087248 12 C 2.434925 3.603325 3.376465 10.049172 3.473873 13 C 3.297993 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743630 6.945679 3.172183 10.364936 6.792625 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044455 2.306737 7.760532 7.354309 18 C 5.252826 7.378638 1.378670 6.862467 6.560365 19 C 8.261211 10.413667 6.486658 1.163213 9.127018 20 C 5.643476 7.883081 2.462904 5.393121 6.869674 21 C 6.555440 8.807160 3.732664 4.832392 7.736382 22 C 7.280708 9.532503 4.877860 3.510304 8.355133 23 C 7.207140 9.422951 5.089863 2.592214 8.191083 24 C 6.385462 8.562428 4.252119 3.510836 7.373164 25 C 5.552360 7.754957 2.871217 4.833495 6.672457 26 C 4.023529 4.382584 4.427012 11.345338 4.659441 27 C 4.397590 4.502674 5.181882 11.508991 4.787751 28 C 5.483288 5.080320 6.531366 12.821912 5.635133 29 C 6.175898 5.530418 7.208053 13.915186 6.306068 30 C 5.916261 5.428607 6.690524 13.790190 6.208625 31 C 4.909045 4.873734 5.365997 12.571948 5.434547 32 H 2.101061 2.151172 6.370649 9.683555 1.081944 33 H 3.232408 2.149318 6.169877 12.299695 3.147119 34 H 3.262192 5.057375 1.907183 8.163212 4.410033 35 H 5.086770 6.131263 3.322081 10.947799 6.144498 36 H 6.908764 8.932606 3.350793 7.717428 8.207883 37 H 6.922236 9.125066 4.073560 5.635897 8.125636 38 H 8.110511 10.341340 5.835953 3.493214 9.152420 39 H 6.645866 8.713616 4.891957 3.494514 7.515478 40 H 5.142840 7.242439 2.525489 5.647371 6.241286 41 H 4.189026 4.576917 4.923685 10.699238 4.595911 42 H 7.123784 6.257286 8.281065 14.916150 7.131749 43 H 6.713195 6.094342 7.452678 14.704720 6.975841 44 H 3.262784 3.955138 4.085950 10.978865 4.118085 45 H 2.525230 4.187278 2.767064 9.223667 3.752607 46 H 5.647849 6.985371 2.990123 9.638215 6.683624 47 H 6.642790 7.932569 3.470417 10.546428 7.752841 48 H 6.086696 6.954836 4.179220 11.326924 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789578 4.817717 3.915581 4.672529 18 C 6.681098 4.387808 4.270114 3.670762 4.346679 19 C 10.394364 8.972018 8.927987 8.919926 9.263365 20 C 7.400315 5.369025 5.282778 4.933533 5.478278 21 C 8.386946 6.411926 6.528324 6.146300 6.769048 22 C 9.269091 7.492033 7.594905 7.344597 7.885180 23 C 9.275474 7.683392 7.628972 7.543356 7.934262 24 C 8.393175 6.839669 6.597860 6.599028 6.872940 25 C 7.414679 5.641178 5.342650 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622772 3.664300 28 C 4.416430 4.729812 3.809708 4.770105 4.655262 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372073 4.400200 3.851722 4.424443 4.634110 31 C 3.676125 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601511 4.874298 5.925428 34 H 4.414286 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131699 5.747496 5.877010 4.951738 5.671651 37 H 8.625815 6.564994 6.820695 6.312897 7.046760 38 H 10.104198 8.352800 8.556463 8.275309 8.863551 39 H 8.646055 7.296816 6.938979 7.074718 7.214824 40 H 6.869268 5.155113 4.627007 4.613638 4.791260 41 H 4.047366 3.828739 2.726234 3.862666 3.817592 42 H 5.547984 6.138420 5.438442 6.176501 6.056705 43 H 5.013396 5.081064 4.701136 5.099707 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179014 46 H 6.091390 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717696 1.403234 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764672 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519516 7.365487 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579275 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730873 9.097430 31 C 4.534347 6.862833 6.616153 11.491682 7.770012 32 H 6.777547 7.956500 7.074024 8.928402 7.173686 33 H 5.731544 7.623361 7.225609 11.307118 8.092889 34 H 2.423350 4.173126 3.158015 7.099945 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888029 7.130782 6.269193 9.752746 6.897543 42 H 7.643360 10.059197 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671946 13.627233 9.876281 44 H 3.379890 5.139704 5.008912 9.885339 6.130777 45 H 2.556638 3.927254 3.540255 8.132818 4.485822 46 H 2.766988 4.796133 4.187583 8.573780 5.083938 47 H 2.690420 4.482088 4.395355 9.435866 5.582049 48 H 3.436362 5.706844 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031113 7.922385 6.712234 27 C 8.698126 9.605311 9.359044 8.136722 7.052725 28 C 10.081375 10.988529 10.717452 9.472945 8.413580 29 C 10.846745 11.853578 11.708559 10.518356 9.377557 30 C 10.332335 11.439326 11.457320 10.361671 9.131635 31 C 8.978988 10.109982 10.189791 9.146824 7.884950 32 H 7.949500 8.401467 8.133948 7.370451 6.859901 33 H 9.105806 10.072985 10.137826 9.239443 8.180846 34 H 5.103137 5.998769 5.846268 4.729813 3.535614 35 H 6.804426 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662781 7.388694 6.406022 42 H 11.923809 12.919537 12.745442 11.534531 10.415729 43 H 11.065148 12.224335 12.325075 11.274976 10.012223 44 H 7.095290 8.254020 8.567312 7.791106 6.554736 45 H 5.426194 6.526819 6.825717 6.107294 4.917459 46 H 6.440687 7.428279 7.307524 6.150621 4.920048 47 H 6.779485 7.936281 8.091809 7.127130 5.814772 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627581 5.616188 6.435993 7.197662 7.207278 33 H 3.174592 3.708349 4.122232 4.110010 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220722 37 H 8.340735 9.143878 10.514502 11.166451 10.527552 38 H 10.055682 10.629309 12.014895 12.850680 12.390318 39 H 8.144520 8.173825 9.455326 10.592913 10.578231 40 H 5.893331 6.117163 7.455015 8.467672 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324182 3.653409 4.731918 5.436427 5.219755 47 H 4.007319 4.726403 5.637003 5.956925 5.402372 48 H 2.666398 3.192199 3.926321 4.232108 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117132 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835414 7.123698 4.775367 3.474570 0.000000 36 H 7.861000 8.761238 8.544469 5.215894 5.207856 37 H 9.150475 8.404899 9.278524 5.631493 6.818175 38 H 11.044739 9.156578 10.911066 7.022257 8.942666 39 H 9.441050 7.424358 9.518288 5.019081 8.084060 40 H 7.126733 6.495475 7.597796 2.752029 5.630491 41 H 3.369655 5.280536 4.270734 3.172617 4.523838 42 H 3.390749 7.978839 4.877091 6.933497 6.066688 43 H 2.136509 7.995363 4.120214 6.556890 4.579169 44 H 2.813191 5.156271 2.673738 3.644926 2.556440 45 H 4.109454 4.603095 3.785201 2.558548 3.022969 46 H 4.246878 7.426933 6.270670 2.645812 3.063032 47 H 4.426060 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749547 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804056 10.085867 7.324190 5.425698 42 H 11.096142 12.249499 13.922023 11.567474 9.485501 43 H 9.734764 11.177409 13.144242 11.543546 9.235665 44 H 6.030603 7.107271 9.061309 8.306217 6.113439 45 H 4.832629 5.528815 7.345110 6.678488 4.606639 46 H 5.807051 6.876294 8.453192 6.377325 4.041523 47 H 5.372195 6.964994 8.864981 7.545815 5.158480 48 H 6.702989 8.111925 9.924019 8.087216 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996184 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766689 4.410545 47 H 4.896096 6.869956 5.981327 4.904942 4.824720 48 H 3.557339 5.128175 4.538681 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660844454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2450 2235. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 1733. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000070 0.000000722 0.000000333 2 9 0.000000296 0.000001100 0.000000660 3 9 -0.000000459 0.000000354 -0.000000140 4 8 -0.000000104 -0.000000033 -0.000000343 5 7 0.000000681 0.000000021 0.000000171 6 7 0.000000984 -0.000000700 0.000000397 7 7 0.000000821 -0.000000569 0.000000256 8 7 -0.000000334 0.000000106 -0.000000105 9 7 -0.000000477 -0.000002028 -0.000001212 10 6 0.000000876 -0.000000879 0.000000244 11 6 0.000000993 0.000000024 0.000000539 12 6 0.000000494 -0.000000029 0.000000332 13 6 0.000000124 0.000000506 0.000000138 14 6 -0.000000201 0.000000556 0.000000226 15 6 -0.000000628 0.000000797 0.000000003 16 6 -0.000000010 0.000000447 0.000000044 17 6 0.000000015 0.000000355 0.000000002 18 6 -0.000000111 -0.000000179 0.000000131 19 6 -0.000000139 -0.000001854 -0.000000777 20 6 -0.000000195 -0.000000448 -0.000000289 21 6 -0.000000061 -0.000000614 -0.000000467 22 6 -0.000000079 -0.000001018 -0.000000546 23 6 -0.000000442 -0.000001240 -0.000000750 24 6 -0.000000526 -0.000001118 -0.000000930 25 6 -0.000000405 -0.000000740 -0.000000514 26 6 0.000000026 0.000000503 0.000000244 27 6 -0.000000170 0.000000337 -0.000000036 28 6 -0.000000324 0.000000506 0.000000177 29 6 -0.000000084 0.000000915 0.000000300 30 6 0.000000109 0.000001092 0.000000479 31 6 0.000000060 0.000000960 0.000000489 32 1 0.000001035 -0.000001135 0.000000096 33 1 0.000000950 0.000000171 0.000000685 34 1 -0.000000249 -0.000000190 0.000000049 35 1 -0.000000037 0.000000986 0.000000388 36 1 0.000000077 0.000000267 0.000000167 37 1 0.000000146 -0.000000423 -0.000000116 38 1 0.000000048 -0.000001164 -0.000000474 39 1 -0.000000609 -0.000001374 -0.000000938 40 1 -0.000000541 -0.000000638 -0.000000580 41 1 -0.000000351 0.000000064 -0.000000183 42 1 -0.000000160 0.000001033 0.000000379 43 1 0.000000182 0.000001394 0.000000736 44 1 0.000000652 0.000000478 0.000000534 45 1 0.000000528 0.000000089 0.000000419 46 1 -0.000000816 0.000000555 -0.000000243 47 1 -0.000000814 0.000001028 -0.000000015 48 1 -0.000000698 0.000001005 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000058 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=-1.98D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00266 0.00303 0.00399 0.00483 Eigenvalues --- 0.00802 0.00946 0.01212 0.01419 0.01627 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02254 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02499 0.03113 0.04628 0.04638 Eigenvalues --- 0.04908 0.05106 0.05433 0.05539 0.05582 Eigenvalues --- 0.05732 0.06006 0.06585 0.06725 0.07090 Eigenvalues --- 0.07411 0.08539 0.08560 0.09857 0.12597 Eigenvalues --- 0.14955 0.15564 0.15820 0.15872 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16107 0.16170 0.16865 0.18448 Eigenvalues --- 0.18893 0.19295 0.20745 0.22012 0.22136 Eigenvalues --- 0.22369 0.22945 0.23059 0.23354 0.23857 Eigenvalues --- 0.23995 0.24612 0.24760 0.24854 0.24964 Eigenvalues --- 0.25076 0.25124 0.25808 0.26075 0.26682 Eigenvalues --- 0.27425 0.29259 0.29395 0.29497 0.31112 Eigenvalues --- 0.32450 0.33453 0.34442 0.34489 0.34523 Eigenvalues --- 0.34593 0.34692 0.34818 0.35291 0.35341 Eigenvalues --- 0.35414 0.35447 0.35471 0.35491 0.35586 Eigenvalues --- 0.35694 0.35962 0.36005 0.36372 0.36821 Eigenvalues --- 0.39745 0.40320 0.40914 0.41754 0.42337 Eigenvalues --- 0.42887 0.44170 0.45364 0.45746 0.46539 Eigenvalues --- 0.46743 0.46819 0.47484 0.47522 0.47918 Eigenvalues --- 0.48000 0.48335 0.49127 0.50836 0.51535 Eigenvalues --- 0.52279 0.53680 0.54159 0.56053 0.59246 Eigenvalues --- 0.63276 0.67576 1.25940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.71025214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88277859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.242114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391342 9.345250 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125529 10.941223 5.939045 7 7 0 2.681255 12.651177 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199774 11.972321 10 6 0 3.039733 11.827516 5.584262 11 6 0 1.459742 12.231672 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369735 7.119384 3.455921 16 6 0 -1.475304 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681828 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362922 10.063668 22 6 0 0.820042 5.787067 10.912859 23 6 0 2.016329 5.273689 10.389926 24 6 0 2.265902 5.345646 9.012282 25 6 0 1.325479 5.920909 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284806 1.974632 28 6 0 1.303031 9.709462 0.659614 29 6 0 0.339178 10.493158 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997282 11.884504 6.084719 33 1 0 0.801764 12.632184 3.523106 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210873 8.979434 4.143983 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020642 6.776336 10.485673 38 1 0 0.630869 5.739815 11.979830 39 1 0 3.190848 4.948603 8.607836 40 1 0 1.513971 5.969745 7.105377 41 1 0 1.960997 8.672039 2.421738 42 1 0 0.462300 10.806142 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 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6.346395 9.526118 4.977103 5.927553 18 C 2.543225 6.358968 8.775471 4.072176 5.347672 19 C 8.188862 11.582970 12.242068 7.976607 9.179407 20 C 3.982864 7.642703 9.471931 4.748866 6.060389 21 C 4.699271 8.734458 10.829020 6.071503 7.054116 22 C 6.073827 9.959775 11.624415 6.958440 7.964896 23 C 6.764674 10.225737 11.204120 6.763247 8.012197 24 C 6.297184 9.316372 9.898638 5.606814 7.152396 25 C 4.981851 7.997037 8.962272 4.468945 6.128836 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823274 4.796612 3.125399 33 H 6.776994 3.412357 5.102637 4.320799 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249769 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746269 11.360535 6.574102 7.303890 38 H 6.770110 10.822113 12.673205 7.979466 8.812667 39 H 7.122447 9.755120 9.735515 5.795004 7.480537 40 H 4.926399 7.377039 7.952438 3.622013 5.632877 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444160 44 H 4.150747 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463544 4.388897 6.572889 3.945792 5.962633 48 H 4.611351 3.467522 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445866 0.000000 9 N 9.194542 11.289973 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975852 0.000000 11 C 2.203544 1.322386 5.676601 11.356868 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945687 3.172180 10.364930 6.792626 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760530 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560379 19 C 8.261236 10.413706 6.486658 1.163213 9.127058 20 C 5.643492 7.883097 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207163 9.422983 5.089862 2.592214 8.191118 24 C 6.385528 8.562510 4.252122 3.510836 7.373247 25 C 5.552427 7.755035 2.871222 4.833495 6.672537 26 C 4.023511 4.382584 4.427013 11.345341 4.659427 27 C 4.397564 4.502680 5.181884 11.508995 4.787733 28 C 5.483259 5.080320 6.531368 12.821917 5.635108 29 C 6.175872 5.530408 7.208055 13.915190 6.306041 30 C 5.916241 5.428592 6.690524 13.790193 6.208602 31 C 4.909029 4.873723 5.365997 12.571950 5.434529 32 H 2.101061 2.151171 6.370671 9.683610 1.081944 33 H 3.232408 2.149318 6.169884 12.299719 3.147119 34 H 3.262195 5.057399 1.907185 8.163214 4.410048 35 H 5.086772 6.131259 3.322082 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922175 9.124991 4.073550 5.635899 8.125571 38 H 8.110471 10.341291 5.835947 3.493214 9.152378 39 H 6.645964 8.713740 4.891963 3.494513 7.515603 40 H 5.142949 7.242563 2.525499 5.647372 6.241413 41 H 4.188999 4.576932 4.923689 10.699244 4.595897 42 H 7.123756 6.257274 8.281067 14.916154 7.131719 43 H 6.713176 6.094321 7.452677 14.704723 6.975817 44 H 3.262788 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187277 2.767062 9.223663 3.752611 46 H 5.647844 6.985387 2.990119 9.638207 6.683628 47 H 6.642789 7.932576 3.470414 10.546422 7.752844 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394389 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386909 6.411888 6.528304 6.146294 6.769053 22 C 9.269065 7.492003 7.594889 7.344592 7.885184 23 C 9.275494 7.683390 7.628972 7.543355 7.934258 24 C 8.393239 6.839696 6.597878 6.599031 6.872929 25 C 7.414742 5.641207 5.342670 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414308 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877005 4.951738 5.671660 37 H 8.625737 6.564930 6.820659 6.312885 7.046770 38 H 10.104146 8.352754 8.556438 8.275302 8.863558 39 H 8.646156 7.296864 6.939010 7.074725 7.214807 40 H 6.869375 5.155173 4.627049 4.613647 4.791238 41 H 4.047392 3.828738 2.726234 3.862669 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907196 9.546560 30 C 5.875450 8.224457 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956509 7.074044 8.928454 7.173715 33 H 5.731540 7.623335 7.225602 11.307138 8.092890 34 H 2.423351 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379877 5.139678 5.008895 9.885334 6.130764 45 H 2.556636 3.927238 3.540243 8.132813 4.485812 46 H 2.766988 4.796141 4.187584 8.573773 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922403 6.712253 27 C 8.698110 9.605298 9.359047 8.136743 7.052746 28 C 10.081359 10.988517 10.717455 9.472965 8.413601 29 C 10.846728 11.853564 11.708561 10.518375 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131653 31 C 8.978969 10.109966 10.189791 9.146840 7.884967 32 H 7.949483 8.401460 8.133994 7.370547 6.859992 33 H 9.105764 10.072955 10.137841 9.239501 8.180901 34 H 5.103121 5.998755 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171289 36 H 2.932189 4.252798 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662786 7.388716 6.406046 42 H 11.923793 12.919524 12.745444 11.534550 10.415748 43 H 11.065128 12.224319 12.325075 11.274992 10.012239 44 H 7.095247 8.253984 8.567305 7.791126 6.554758 45 H 5.426151 6.526783 6.825711 6.107316 4.917486 46 H 6.440693 7.428283 7.307518 6.150606 4.920032 47 H 6.779501 7.936293 8.091805 7.127110 5.814751 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197626 7.207249 33 H 3.174617 3.708392 4.122275 4.110040 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340701 9.143847 10.514472 11.166419 10.527517 38 H 10.055657 10.629287 12.014873 12.850657 12.390294 39 H 8.144553 8.173860 9.455361 10.592947 10.578262 40 H 5.893370 6.117205 7.455055 8.467708 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666401 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544437 5.215891 5.207856 37 H 9.150440 8.404840 9.278441 5.631464 6.818161 38 H 11.044713 9.156543 10.911010 7.022237 8.942658 39 H 9.441080 7.424498 9.518383 5.019112 8.084069 40 H 7.126767 6.495610 7.597894 2.752080 5.630501 41 H 3.369655 5.280513 4.270781 3.172618 4.523839 42 H 3.390749 7.978800 4.877121 6.933497 6.066687 43 H 2.136509 7.995334 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673723 3.644923 2.556435 45 H 4.109457 4.603102 3.785193 2.558545 3.022976 46 H 4.246883 7.426934 6.270696 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749567 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804028 10.085846 7.324228 5.425744 42 H 11.096140 12.249467 13.922000 11.567507 9.485536 43 H 9.734758 11.177374 13.144216 11.543575 9.235696 44 H 6.030575 7.107200 9.061257 8.306258 6.113488 45 H 4.832611 5.528744 7.345058 6.678531 4.606697 46 H 5.807060 6.876306 8.453200 6.377302 4.041493 47 H 5.372210 6.965021 8.865001 7.545784 5.158440 48 H 6.702997 8.111931 9.924023 8.087202 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538675 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557342 5.128181 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658233104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000031 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1299 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000085 0.000000687 0.000000412 2 9 0.000000358 0.000001092 0.000000667 3 9 -0.000000423 0.000000317 -0.000000136 4 8 -0.000000090 -0.000000093 -0.000000125 5 7 0.000000610 -0.000000302 0.000000471 6 7 0.000000677 -0.000000506 0.000000152 7 7 0.000001297 -0.000000565 0.000000510 8 7 -0.000000090 0.000000056 -0.000000193 9 7 -0.000000415 -0.000002067 -0.000001157 10 6 0.000000946 -0.000000666 0.000000086 11 6 0.000000872 -0.000000186 0.000000489 12 6 0.000000558 0.000000253 0.000000330 13 6 -0.000000036 0.000000324 0.000000176 14 6 -0.000000188 0.000000592 0.000000154 15 6 -0.000000681 0.000000883 -0.000000005 16 6 -0.000000230 0.000000481 0.000000169 17 6 -0.000000117 0.000000318 0.000000080 18 6 -0.000000170 -0.000000017 -0.000000067 19 6 -0.000000422 -0.000001658 -0.000001027 20 6 -0.000000170 -0.000000484 -0.000000394 21 6 -0.000000052 -0.000000652 -0.000000246 22 6 -0.000000090 -0.000001076 -0.000000522 23 6 -0.000000235 -0.000001350 -0.000000726 24 6 -0.000000438 -0.000001134 -0.000000695 25 6 -0.000000405 -0.000000704 -0.000000591 26 6 -0.000000036 0.000000532 0.000000206 27 6 -0.000000212 0.000000316 0.000000044 28 6 -0.000000320 0.000000575 0.000000039 29 6 -0.000000091 0.000000884 0.000000333 30 6 0.000000073 0.000001082 0.000000591 31 6 0.000000071 0.000000930 0.000000441 32 1 0.000001003 -0.000001158 0.000000095 33 1 0.000000884 0.000000234 0.000000574 34 1 -0.000000158 -0.000000152 -0.000000139 35 1 -0.000000024 0.000000953 0.000000398 36 1 -0.000000002 0.000000289 0.000000121 37 1 0.000000135 -0.000000484 -0.000000114 38 1 0.000000011 -0.000001178 -0.000000508 39 1 -0.000000620 -0.000001322 -0.000000967 40 1 -0.000000498 -0.000000605 -0.000000571 41 1 -0.000000344 0.000000037 -0.000000162 42 1 -0.000000162 0.000001041 0.000000365 43 1 0.000000201 0.000001392 0.000000726 44 1 0.000000652 0.000000476 0.000000625 45 1 0.000000540 0.000000049 0.000000314 46 1 -0.000000783 0.000000537 -0.000000226 47 1 -0.000000783 0.000001045 -0.000000015 48 1 -0.000000690 0.000000988 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000038 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -5.09D-11 DEPred=-2.24D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00401 0.00506 Eigenvalues --- 0.00796 0.00942 0.01196 0.01426 0.01625 Eigenvalues --- 0.01797 0.01920 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02395 Eigenvalues --- 0.02485 0.02498 0.03109 0.04624 0.04637 Eigenvalues --- 0.04883 0.05103 0.05442 0.05538 0.05580 Eigenvalues --- 0.05758 0.05996 0.06567 0.06725 0.07097 Eigenvalues --- 0.07413 0.08533 0.08565 0.09849 0.12596 Eigenvalues --- 0.14952 0.15557 0.15808 0.15869 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16107 0.16174 0.16874 0.18405 Eigenvalues --- 0.18859 0.19305 0.20668 0.22004 0.22089 Eigenvalues --- 0.22340 0.22942 0.23035 0.23364 0.23861 Eigenvalues --- 0.23995 0.24609 0.24756 0.24849 0.24967 Eigenvalues --- 0.25074 0.25128 0.25813 0.26083 0.26672 Eigenvalues --- 0.27414 0.29284 0.29401 0.29500 0.31121 Eigenvalues --- 0.32441 0.33464 0.34429 0.34483 0.34521 Eigenvalues --- 0.34582 0.34692 0.34816 0.35286 0.35339 Eigenvalues --- 0.35414 0.35446 0.35471 0.35491 0.35585 Eigenvalues --- 0.35692 0.35963 0.36024 0.36368 0.36820 Eigenvalues --- 0.39740 0.40305 0.40869 0.41752 0.42335 Eigenvalues --- 0.42871 0.44143 0.45362 0.45716 0.46540 Eigenvalues --- 0.46716 0.46817 0.47486 0.47524 0.47907 Eigenvalues --- 0.47995 0.48347 0.49115 0.50829 0.51481 Eigenvalues --- 0.52220 0.53672 0.54151 0.56071 0.59235 Eigenvalues --- 0.63332 0.67540 1.25917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.67774490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89974277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.155982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993318 10.817169 2.790036 3 9 0 2.391331 9.345236 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941221 5.939061 7 7 0 2.681284 12.651148 4.565563 8 7 0 -0.489327 7.380105 6.492309 9 7 0 3.766283 4.199791 11.972320 10 6 0 3.039742 11.827500 5.584275 11 6 0 1.459770 12.231652 4.281603 12 6 0 -0.109699 10.439044 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119391 3.455924 16 6 0 -1.475308 7.895681 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110580 6.362884 10.063664 22 6 0 0.820026 5.787032 10.912854 23 6 0 2.016334 5.273698 10.389925 24 6 0 2.265924 5.345695 9.012287 25 6 0 1.325499 5.920954 8.171946 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709453 0.659610 29 6 0 0.339172 10.493152 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884484 6.084742 33 1 0 0.801805 12.632159 3.523081 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070017 8.960872 37 1 0 -1.020677 6.776263 10.485666 38 1 0 0.630839 5.739749 11.979821 39 1 0 3.190886 4.948686 8.607844 40 1 0 1.514005 5.969819 7.105387 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462293 10.806133 -0.986515 43 1 0 -1.565891 11.471805 0.357049 44 1 0 -0.941704 11.087871 4.836170 45 1 0 -0.251744 10.115181 6.146550 46 1 0 -0.490045 6.497025 3.635562 47 1 0 -2.265125 6.519467 3.637552 48 1 0 -1.371475 7.427378 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884225 5.610094 2.852444 0.000000 6 N 5.938702 5.186195 6.195535 3.086660 1.350503 7 N 7.633028 5.326151 5.677847 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699490 13.141440 9.011226 10.179113 10 C 7.218946 5.844677 6.183135 4.074170 2.083204 11 C 6.596125 4.018626 5.280930 3.827114 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358971 8.775469 4.072177 5.347672 19 C 8.188863 11.582969 12.242063 7.976604 9.179393 20 C 3.982864 7.642706 9.471928 4.748865 6.060384 21 C 4.699270 8.734473 10.829029 6.071516 7.054139 22 C 6.073827 9.959787 11.624422 6.958450 7.964913 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316361 9.898621 5.606798 7.152357 25 C 4.981853 7.997026 8.962256 4.468927 6.128797 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919652 6.823301 4.796609 3.125399 33 H 6.777016 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746295 11.360554 6.574125 7.303939 38 H 6.770109 10.822132 12.673219 7.979482 8.812699 39 H 7.122449 9.755099 9.735487 5.794978 7.480476 40 H 4.926403 7.377016 7.952409 3.621976 5.632809 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555517 4.510069 5.769515 5.444168 44 H 4.150767 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471311 2.630700 5.189939 47 H 3.463533 4.388896 6.572884 3.945793 5.962632 48 H 4.611345 3.467518 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194519 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975817 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434926 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364935 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261215 10.413675 6.486658 1.163213 9.127026 20 C 5.643479 7.883084 2.462904 5.393121 6.869678 21 C 6.555431 8.807149 3.732662 4.832392 7.736373 22 C 7.280701 9.532495 4.877859 3.510305 8.355126 23 C 7.207144 9.422957 5.089863 2.592214 8.191090 24 C 6.385479 8.562449 4.252120 3.510836 7.373185 25 C 5.552378 7.754977 2.871218 4.833496 6.672477 26 C 4.023524 4.382583 4.427012 11.345338 4.659437 27 C 4.397583 4.502675 5.181883 11.508991 4.787745 28 C 5.483280 5.080319 6.531366 12.821912 5.635125 29 C 6.175891 5.530415 7.208053 13.915186 6.306060 30 C 5.916256 5.428603 6.690524 13.790190 6.208619 31 C 4.909041 4.873731 5.365997 12.571947 5.434542 32 H 2.101061 2.151171 6.370654 9.683566 1.081944 33 H 3.232408 2.149318 6.169879 12.299699 3.147119 34 H 3.262193 5.057381 1.907184 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144498 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922217 9.125043 4.073557 5.635898 8.125616 38 H 8.110497 10.341324 5.835951 3.493214 9.152405 39 H 6.645892 8.713648 4.891959 3.494514 7.515510 40 H 5.142869 7.242472 2.525492 5.647371 6.241320 41 H 4.189018 4.576920 4.923686 10.699238 4.595906 42 H 7.123776 6.257282 8.281066 14.916150 7.131740 43 H 6.713190 6.094336 7.452678 14.704720 6.975835 44 H 3.262785 3.955136 4.085948 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985374 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752842 48 H 6.086694 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789573 4.817716 3.915581 4.672531 18 C 6.681097 4.387805 4.270113 3.670762 4.346680 19 C 10.394369 8.972017 8.927986 8.919926 9.263364 20 C 7.400315 5.369022 5.282777 4.933532 5.478278 21 C 8.386934 6.411914 6.528318 6.146298 6.769050 22 C 9.269082 7.492024 7.594900 7.344596 7.885182 23 C 9.275477 7.683390 7.628971 7.543356 7.934261 24 C 8.393191 6.839675 6.597864 6.599029 6.872937 25 C 7.414695 5.641185 5.342655 5.237057 5.562505 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877008 4.951738 5.671654 37 H 8.625792 6.564975 6.820685 6.312893 7.046763 38 H 10.104181 8.352786 8.556455 8.275307 8.863553 39 H 8.646081 7.296828 6.938987 7.074719 7.214819 40 H 6.869297 5.155129 4.627018 4.613640 4.791254 41 H 4.047372 3.828739 2.726234 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176501 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956502 7.074029 8.928412 7.173692 33 H 5.731543 7.623354 7.225607 11.307121 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139697 5.008907 9.885336 6.130773 45 H 2.556637 3.927249 3.540251 8.132815 4.485818 46 H 2.766988 4.796136 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435866 5.582050 48 H 3.436362 5.706846 5.403190 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790343 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031113 7.922389 6.712239 27 C 8.698121 9.605306 9.359044 8.136727 7.052730 28 C 10.081370 10.988525 10.717452 9.472949 8.413585 29 C 10.846739 11.853573 11.708558 10.518361 9.377562 30 C 10.332330 11.439321 11.457320 10.361675 9.131639 31 C 8.978982 10.109977 10.189790 9.146828 7.884954 32 H 7.949493 8.401462 8.133958 7.370475 6.859924 33 H 9.105793 10.072975 10.137829 9.239458 8.180860 34 H 5.103132 5.998764 5.846268 4.729817 3.535619 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923804 12.919533 12.745441 11.534536 10.415733 43 H 11.065142 12.224330 12.325075 11.274980 10.012227 44 H 7.095277 8.254009 8.567309 7.791111 6.554742 45 H 5.426181 6.526808 6.825714 6.107299 4.917466 46 H 6.440689 7.428281 7.307523 6.150617 4.920044 47 H 6.779490 7.936285 8.091809 7.127125 5.814767 48 H 7.831951 8.934989 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616180 6.435982 7.197651 7.207270 33 H 3.174599 3.708360 4.122243 4.110017 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340726 9.143869 10.514493 11.166442 10.527542 38 H 10.055674 10.629302 12.014888 12.850673 12.390311 39 H 8.144528 8.173834 9.455335 10.592922 10.578239 40 H 5.893341 6.117174 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192201 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761239 8.544460 5.215893 5.207856 37 H 9.150465 8.404880 9.278500 5.631484 6.818171 38 H 11.044731 9.156565 10.911049 7.022251 8.942663 39 H 9.441058 7.424394 9.518313 5.019088 8.084062 40 H 7.126742 6.495511 7.597823 2.752043 5.630494 41 H 3.369655 5.280528 4.270746 3.172617 4.523839 42 H 3.390749 7.978828 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426933 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839895 3.874001 2.512152 48 H 3.062201 7.887415 5.749552 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324199 5.425710 42 H 11.096141 12.249490 13.922015 11.567482 9.485510 43 H 9.734763 11.177399 13.144234 11.543554 9.235673 44 H 6.030595 7.107250 9.061293 8.306228 6.113452 45 H 4.832624 5.528795 7.345094 6.678499 4.606655 46 H 5.807054 6.876298 8.453195 6.377319 4.041515 47 H 5.372200 6.965002 8.864987 7.545807 5.158469 48 H 6.702992 8.111928 9.924021 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896098 6.869957 5.981328 4.904941 4.824721 48 H 3.557341 5.128177 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660789897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000071 0.000000746 0.000000303 2 9 0.000000310 0.000001102 0.000000661 3 9 -0.000000456 0.000000345 -0.000000135 4 8 -0.000000160 -0.000000023 -0.000000219 5 7 0.000000826 0.000000015 0.000000254 6 7 0.000000820 -0.000000669 0.000000257 7 7 0.000000867 -0.000000465 0.000000213 8 7 -0.000000306 0.000000081 -0.000000035 9 7 -0.000000432 -0.000002055 -0.000001171 10 6 0.000000896 -0.000000946 0.000000331 11 6 0.000000869 -0.000000095 0.000000510 12 6 0.000000527 0.000000079 0.000000362 13 6 0.000000106 0.000000434 0.000000146 14 6 -0.000000190 0.000000604 0.000000203 15 6 -0.000000637 0.000000795 -0.000000016 16 6 -0.000000052 0.000000437 0.000000100 17 6 0.000000045 0.000000312 0.000000052 18 6 -0.000000087 -0.000000120 -0.000000031 19 6 -0.000000268 -0.000001777 -0.000000891 20 6 -0.000000205 -0.000000450 -0.000000313 21 6 -0.000000023 -0.000000634 -0.000000388 22 6 -0.000000073 -0.000001028 -0.000000532 23 6 -0.000000398 -0.000001255 -0.000000769 24 6 -0.000000507 -0.000001131 -0.000000857 25 6 -0.000000391 -0.000000755 -0.000000512 26 6 0.000000014 0.000000513 0.000000228 27 6 -0.000000208 0.000000344 0.000000005 28 6 -0.000000282 0.000000503 0.000000137 29 6 -0.000000108 0.000000916 0.000000302 30 6 0.000000079 0.000001100 0.000000513 31 6 0.000000101 0.000000930 0.000000488 32 1 0.000001078 -0.000001128 0.000000116 33 1 0.000000972 0.000000174 0.000000685 34 1 -0.000000214 -0.000000159 -0.000000061 35 1 -0.000000039 0.000000964 0.000000392 36 1 0.000000042 0.000000273 0.000000170 37 1 0.000000131 -0.000000433 -0.000000117 38 1 0.000000040 -0.000001169 -0.000000496 39 1 -0.000000622 -0.000001355 -0.000000941 40 1 -0.000000531 -0.000000627 -0.000000573 41 1 -0.000000350 0.000000060 -0.000000187 42 1 -0.000000159 0.000001038 0.000000367 43 1 0.000000190 0.000001393 0.000000731 44 1 0.000000652 0.000000461 0.000000561 45 1 0.000000529 0.000000076 0.000000369 46 1 -0.000000816 0.000000550 -0.000000241 47 1 -0.000000809 0.000001032 -0.000000012 48 1 -0.000000697 0.000000998 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 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 0.000000192 RMS 0.000000038 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= 7.28D-12 DEPred=-1.16D-11 R=-6.29D-01 Trust test=-6.29D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00484 Eigenvalues --- 0.00801 0.00946 0.01211 0.01421 0.01626 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02166 0.02174 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02230 Eigenvalues --- 0.02238 0.02254 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02499 0.03113 0.04629 0.04638 Eigenvalues --- 0.04906 0.05106 0.05435 0.05539 0.05582 Eigenvalues --- 0.05736 0.06008 0.06584 0.06726 0.07093 Eigenvalues --- 0.07412 0.08539 0.08562 0.09859 0.12598 Eigenvalues --- 0.14958 0.15564 0.15819 0.15875 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16108 0.16173 0.16866 0.18456 Eigenvalues --- 0.18898 0.19298 0.20720 0.22012 0.22131 Eigenvalues --- 0.22368 0.22946 0.23059 0.23353 0.23854 Eigenvalues --- 0.23993 0.24608 0.24760 0.24853 0.24966 Eigenvalues --- 0.25075 0.25125 0.25810 0.26082 0.26676 Eigenvalues --- 0.27423 0.29276 0.29392 0.29499 0.31115 Eigenvalues --- 0.32444 0.33457 0.34442 0.34489 0.34523 Eigenvalues --- 0.34594 0.34691 0.34817 0.35294 0.35342 Eigenvalues --- 0.35414 0.35446 0.35471 0.35491 0.35589 Eigenvalues --- 0.35694 0.35962 0.36009 0.36366 0.36829 Eigenvalues --- 0.39745 0.40329 0.40914 0.41755 0.42336 Eigenvalues --- 0.42884 0.44169 0.45365 0.45748 0.46534 Eigenvalues --- 0.46749 0.46820 0.47490 0.47528 0.47921 Eigenvalues --- 0.48003 0.48329 0.49120 0.50823 0.51519 Eigenvalues --- 0.52261 0.53678 0.54151 0.56058 0.59255 Eigenvalues --- 0.63314 0.67569 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.39369210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88630232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 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2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 -0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13853 0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 0.00000 0.00000 0.97598 D38 3.09013 0.00000 0.00000 0.00000 0.00000 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11579 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 0.00000 0.00000 0.00000 0.00000 1.02638 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34384 -0.00000 0.00000 -0.00001 -0.00001 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86768 0.00000 0.00000 -0.00001 -0.00001 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86931 -0.00000 0.00000 -0.00003 -0.00003 2.86928 D74 -0.27337 -0.00000 0.00000 -0.00003 -0.00003 -0.27340 D75 -0.28803 -0.00000 0.00000 -0.00003 -0.00003 -0.28806 D76 2.85247 -0.00000 0.00000 -0.00003 -0.00003 2.85244 D77 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.604314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584263 11 6 0 1.459745 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265903 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997282 11.884502 6.084721 33 1 0 0.801768 12.632182 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020645 6.776329 10.485673 38 1 0 0.630867 5.739809 11.979829 39 1 0 3.190851 4.948610 8.607836 40 1 0 1.513974 5.969751 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852449 0.000000 6 N 5.938702 5.186189 6.195514 3.086656 1.350503 7 N 7.633017 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218943 5.844667 6.183119 4.074175 2.083204 11 C 6.596111 4.018617 5.280944 3.827130 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188862 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071504 7.054118 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128833 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823277 4.796611 3.125399 33 H 6.776995 3.412359 5.102634 4.320797 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735512 5.795002 7.480531 40 H 4.926400 7.377037 7.952435 3.622010 5.632871 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364930 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413703 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422981 5.089862 2.592214 8.191115 24 C 6.385523 8.562504 4.252122 3.510836 7.373241 25 C 5.552423 7.755029 2.871222 4.833495 6.672532 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821917 5.635110 29 C 6.175873 5.530409 7.208054 13.915189 6.306043 30 C 5.916242 5.428593 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717423 8.207882 37 H 6.922178 9.124995 4.073551 5.635899 8.125575 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645957 8.713732 4.891963 3.494513 7.515594 40 H 5.142942 7.242555 2.525498 5.647372 6.241404 41 H 4.189000 4.576931 4.923688 10.699243 4.595897 42 H 7.123758 6.257275 8.281067 14.916154 7.131721 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187277 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638207 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270111 3.670762 4.346680 19 C 10.394387 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386911 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393235 6.839694 6.597877 6.599031 6.872929 25 C 7.414737 5.641205 5.342668 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625742 6.564934 6.820662 6.312886 7.046769 38 H 10.104149 8.352756 8.556439 8.275302 8.863557 39 H 8.646149 7.296861 6.939008 7.074724 7.214807 40 H 6.869368 5.155170 4.627046 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928449 7.173712 33 H 5.731540 7.623336 7.225602 11.307137 8.092890 34 H 2.423350 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139680 5.008896 9.885335 6.130765 45 H 2.556636 3.927238 3.540244 8.132814 4.485812 46 H 2.766988 4.796141 4.187584 8.573773 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582049 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518373 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133990 7.370540 6.859985 33 H 9.105767 10.072956 10.137840 9.239497 8.180898 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274991 10.012238 44 H 7.095249 8.253987 8.567305 7.791125 6.554756 45 H 5.426154 6.526786 6.825711 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127111 5.814752 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435960 7.197629 7.207251 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143849 10.514474 11.166421 10.527520 38 H 10.055659 10.629288 12.014875 12.850658 12.390295 39 H 8.144550 8.173858 9.455358 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995767 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761245 8.544438 5.215891 5.207856 37 H 9.150442 8.404843 9.278446 5.631465 6.818162 38 H 11.044715 9.156544 10.911013 7.022238 8.942658 39 H 9.441078 7.424489 9.518376 5.019110 8.084068 40 H 7.126765 6.495601 7.597888 2.752077 5.630501 41 H 3.369655 5.280514 4.270778 3.172618 4.523839 42 H 3.390749 7.978803 4.877119 6.933497 6.066687 43 H 2.136509 7.995336 4.120215 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644924 2.556435 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426933 6.270694 2.645808 3.063032 47 H 4.426062 8.601741 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567504 9.485534 43 H 9.734758 11.177376 13.144218 11.543573 9.235694 44 H 6.030577 7.107204 9.061261 8.306256 6.113485 45 H 4.832612 5.528749 7.345062 6.678528 4.606693 46 H 5.807059 6.876305 8.453199 6.377303 4.041495 47 H 5.372209 6.965019 8.864999 7.545786 5.158442 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658699826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000027 0.000000702 0.000000380 2 9 0.000000345 0.000001100 0.000000668 3 9 -0.000000431 0.000000319 -0.000000133 4 8 -0.000000119 -0.000000077 -0.000000111 5 7 0.000000667 -0.000000293 0.000000479 6 7 0.000000644 -0.000000472 0.000000089 7 7 0.000001280 -0.000000496 0.000000442 8 7 -0.000000166 0.000000061 -0.000000127 9 7 -0.000000473 -0.000002028 -0.000001208 10 6 0.000000941 -0.000000758 0.000000179 11 6 0.000000851 -0.000000231 0.000000515 12 6 0.000000567 0.000000248 0.000000355 13 6 -0.000000013 0.000000336 0.000000174 14 6 -0.000000194 0.000000626 0.000000148 15 6 -0.000000663 0.000000860 -0.000000012 16 6 -0.000000138 0.000000452 0.000000178 17 6 -0.000000068 0.000000288 0.000000118 18 6 -0.000000135 -0.000000008 -0.000000146 19 6 -0.000000134 -0.000001845 -0.000000767 20 6 -0.000000184 -0.000000488 -0.000000356 21 6 -0.000000056 -0.000000640 -0.000000316 22 6 -0.000000250 -0.000001003 -0.000000468 23 6 -0.000000346 -0.000001278 -0.000000816 24 6 -0.000000421 -0.000001117 -0.000000892 25 6 -0.000000457 -0.000000684 -0.000000588 26 6 -0.000000036 0.000000525 0.000000215 27 6 -0.000000224 0.000000324 0.000000044 28 6 -0.000000300 0.000000557 0.000000049 29 6 -0.000000105 0.000000893 0.000000329 30 6 0.000000068 0.000001088 0.000000578 31 6 0.000000095 0.000000919 0.000000450 32 1 0.000001014 -0.000001142 0.000000089 33 1 0.000000896 0.000000228 0.000000571 34 1 -0.000000155 -0.000000150 -0.000000155 35 1 -0.000000032 0.000000948 0.000000398 36 1 0.000000005 0.000000289 0.000000120 37 1 0.000000140 -0.000000494 -0.000000116 38 1 0.000000026 -0.000001201 -0.000000478 39 1 -0.000000582 -0.000001328 -0.000000949 40 1 -0.000000494 -0.000000596 -0.000000555 41 1 -0.000000338 0.000000037 -0.000000169 42 1 -0.000000161 0.000001041 0.000000365 43 1 0.000000203 0.000001392 0.000000727 44 1 0.000000646 0.000000474 0.000000615 45 1 0.000000536 0.000000050 0.000000309 46 1 -0.000000794 0.000000538 -0.000000229 47 1 -0.000000792 0.000001043 -0.000000011 48 1 -0.000000693 0.000000991 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 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= -1.00D-11 DEPred=-9.60D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00518 Eigenvalues --- 0.00794 0.00941 0.01189 0.01428 0.01625 Eigenvalues --- 0.01797 0.01921 0.02042 0.02069 0.02080 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02237 0.02253 0.02266 0.02301 0.02394 Eigenvalues --- 0.02485 0.02498 0.03108 0.04623 0.04638 Eigenvalues --- 0.04874 0.05105 0.05445 0.05539 0.05579 Eigenvalues --- 0.05768 0.05990 0.06559 0.06726 0.07102 Eigenvalues --- 0.07414 0.08534 0.08566 0.09846 0.12603 Eigenvalues --- 0.14973 0.15554 0.15812 0.15873 0.15954 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16107 0.16178 0.16875 0.18384 Eigenvalues --- 0.18865 0.19304 0.20688 0.21999 0.22072 Eigenvalues --- 0.22318 0.22944 0.23031 0.23367 0.23859 Eigenvalues --- 0.23990 0.24600 0.24758 0.24850 0.24966 Eigenvalues --- 0.25074 0.25128 0.25814 0.26086 0.26673 Eigenvalues --- 0.27416 0.29294 0.29397 0.29503 0.31123 Eigenvalues --- 0.32440 0.33464 0.34427 0.34480 0.34520 Eigenvalues --- 0.34576 0.34692 0.34816 0.35291 0.35340 Eigenvalues --- 0.35414 0.35446 0.35472 0.35491 0.35588 Eigenvalues --- 0.35692 0.35963 0.36025 0.36361 0.36835 Eigenvalues --- 0.39738 0.40319 0.40978 0.41768 0.42330 Eigenvalues --- 0.42870 0.44134 0.45365 0.45625 0.46522 Eigenvalues --- 0.46725 0.46817 0.47499 0.47525 0.47914 Eigenvalues --- 0.47998 0.48338 0.49100 0.50813 0.51461 Eigenvalues --- 0.52208 0.53668 0.54143 0.56071 0.59241 Eigenvalues --- 0.63365 0.67541 1.25948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.33119312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89905768D-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 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.907633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979470 6.699244 2 9 0 -1.993318 10.817172 2.790036 3 9 0 2.391326 9.345230 -0.041480 4 8 0 1.083779 8.428254 4.480559 5 7 0 1.110907 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939066 7 7 0 2.681294 12.651140 4.565561 8 7 0 -0.489327 7.380108 6.492310 9 7 0 3.766286 4.199794 11.972321 10 6 0 3.039745 11.827495 5.584279 11 6 0 1.459780 12.231645 4.281598 12 6 0 -0.109698 10.439047 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344519 4.379680 15 6 0 -1.369749 7.119394 3.455925 16 6 0 -1.475308 7.895683 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981168 4.681844 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110587 6.362869 10.063662 22 6 0 0.820019 5.787018 10.912852 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265932 5.345712 9.012289 25 6 0 1.325506 5.920970 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974628 28 6 0 1.303019 9.709450 0.659608 29 6 0 0.339169 10.493149 0.044163 30 6 0 -0.779369 10.860556 0.785694 31 6 0 -0.891915 10.436118 2.099970 32 1 0 3.997287 11.884480 6.084750 33 1 0 0.801820 12.632150 3.523071 34 1 0 0.898478 7.980581 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020691 6.776235 10.485664 38 1 0 0.630826 5.739723 11.979818 39 1 0 3.190901 4.948715 8.607848 40 1 0 1.514018 5.969847 7.105391 41 1 0 1.960984 8.672028 2.421734 42 1 0 0.462289 10.806129 -0.986517 43 1 0 -1.565893 11.471805 0.357049 44 1 0 -0.941701 11.087875 4.836168 45 1 0 -0.251744 10.115185 6.146549 46 1 0 -0.490048 6.497027 3.635563 47 1 0 -2.265128 6.519470 3.637555 48 1 0 -1.371479 7.427381 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610096 2.852441 0.000000 6 N 5.938702 5.186197 6.195544 3.086661 1.350503 7 N 7.633032 5.326155 5.677848 4.515755 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384988 9 N 9.349225 12.699491 13.141440 9.011227 10.179111 10 C 7.218947 5.844680 6.183143 4.074168 2.083204 11 C 6.596131 4.018629 5.280926 3.827107 1.345686 12 C 4.088705 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715536 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233804 7.162034 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358973 8.775468 4.072177 5.347672 19 C 8.188864 11.582970 12.242063 7.976605 9.179391 20 C 3.982864 7.642707 9.471928 4.748866 6.060384 21 C 4.699270 8.734479 10.829033 6.071521 7.054150 22 C 6.073826 9.959792 11.624426 6.958455 7.964922 23 C 6.764675 10.225738 11.204116 6.763245 8.012184 24 C 6.297187 9.316358 9.898617 5.606793 7.152345 25 C 4.981854 7.997022 8.962250 4.468921 6.128784 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595401 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919656 6.823313 4.796609 3.125399 33 H 6.777025 3.412372 5.102588 4.320767 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249758 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605956 6.040883 6.851086 37 H 4.423456 8.746305 11.360561 6.574134 7.303959 38 H 6.770108 10.822139 12.673225 7.979489 8.812714 39 H 7.122450 9.755093 9.735478 5.794969 7.480456 40 H 4.926405 7.377008 7.952399 3.621962 5.632785 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125373 43 H 7.374191 2.555517 4.510069 5.769515 5.444170 44 H 4.150773 2.316427 6.159329 3.361936 2.072206 45 H 3.497302 3.846042 6.772766 2.721191 2.044554 46 H 4.208509 4.651708 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572882 3.945794 5.962631 48 H 4.611342 3.467518 4.882057 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194515 11.289931 7.632507 0.000000 10 C 1.321801 1.358184 5.749619 9.975809 0.000000 11 C 2.203544 1.322387 5.676590 11.356840 2.087248 12 C 2.434925 3.603325 3.376465 10.049173 3.473873 13 C 3.297993 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743630 6.945679 3.172183 10.364937 6.792625 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044455 2.306737 7.760533 7.354309 18 C 5.252826 7.378638 1.378670 6.862468 6.560366 19 C 8.261211 10.413667 6.486659 1.163213 9.127018 20 C 5.643476 7.883081 2.462904 5.393122 6.869674 21 C 6.555440 8.807159 3.732663 4.832392 7.736382 22 C 7.280708 9.532503 4.877860 3.510305 8.355133 23 C 7.207140 9.422951 5.089863 2.592214 8.191083 24 C 6.385463 8.562429 4.252119 3.510837 7.373164 25 C 5.552361 7.754958 2.871217 4.833496 6.672457 26 C 4.023529 4.382584 4.427012 11.345339 4.659440 27 C 4.397590 4.502674 5.181882 11.508991 4.787750 28 C 5.483288 5.080320 6.531366 12.821913 5.635133 29 C 6.175898 5.530418 7.208053 13.915186 6.306068 30 C 5.916261 5.428607 6.690524 13.790190 6.208625 31 C 4.909045 4.873734 5.365997 12.571948 5.434547 32 H 2.101061 2.151171 6.370649 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299696 3.147119 34 H 3.262192 5.057375 1.907183 8.163213 4.410034 35 H 5.086770 6.131263 3.322081 10.947800 6.144498 36 H 6.908764 8.932605 3.350793 7.717428 8.207883 37 H 6.922235 9.125065 4.073559 5.635898 8.125635 38 H 8.110511 10.341339 5.835953 3.493214 9.152419 39 H 6.645867 8.713617 4.891957 3.494514 7.515479 40 H 5.142841 7.242440 2.525489 5.647372 6.241287 41 H 4.189025 4.576917 4.923685 10.699239 4.595910 42 H 7.123784 6.257285 8.281066 14.916151 7.131748 43 H 6.713195 6.094342 7.452678 14.704721 6.975841 44 H 3.262784 3.955138 4.085950 10.978865 4.118085 45 H 2.525230 4.187278 2.767064 9.223667 3.752607 46 H 5.647849 6.985371 2.990123 9.638215 6.683624 47 H 6.642790 7.932569 3.470417 10.546429 7.752841 48 H 6.086696 6.954836 4.179220 11.326925 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789578 4.817717 3.915581 4.672529 18 C 6.681098 4.387808 4.270114 3.670762 4.346679 19 C 10.394365 8.972019 8.927987 8.919927 9.263365 20 C 7.400315 5.369025 5.282778 4.933533 5.478278 21 C 8.386945 6.411925 6.528324 6.146300 6.769048 22 C 9.269090 7.492033 7.594905 7.344597 7.885181 23 C 9.275474 7.683392 7.628972 7.543356 7.934262 24 C 8.393175 6.839669 6.597860 6.599028 6.872940 25 C 7.414680 5.641178 5.342650 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622772 3.664300 28 C 4.416430 4.729812 3.809708 4.770106 4.655262 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372073 4.400200 3.851722 4.424443 4.634110 31 C 3.676124 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601511 4.874298 5.925428 34 H 4.414286 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131698 5.747496 5.877010 4.951737 5.671651 37 H 8.625814 6.564993 6.820695 6.312897 7.046760 38 H 10.104197 8.352799 8.556463 8.275309 8.863551 39 H 8.646056 7.296817 6.938979 7.074718 7.214824 40 H 6.869269 5.155113 4.627008 4.613638 4.791260 41 H 4.047366 3.828739 2.726234 3.862666 3.817592 42 H 5.547984 6.138420 5.438442 6.176501 6.056705 43 H 5.013396 5.081064 4.701136 5.099707 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179014 46 H 6.091390 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519517 7.365487 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907193 9.546559 30 C 5.875451 8.224462 7.967938 12.730874 9.097430 31 C 4.534347 6.862833 6.616153 11.491682 7.770012 32 H 6.777547 7.956500 7.074024 8.928403 7.173686 33 H 5.731544 7.623361 7.225609 11.307118 8.092889 34 H 2.423350 4.173125 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888029 7.130782 6.269193 9.752746 6.897544 42 H 7.643360 10.059197 9.629630 13.924170 10.616586 43 H 6.521826 8.787500 8.671945 13.627234 9.876281 44 H 3.379889 5.139703 5.008911 9.885339 6.130777 45 H 2.556638 3.927254 3.540254 8.132818 4.485822 46 H 2.766988 4.796134 4.187583 8.573781 5.083939 47 H 2.690420 4.482088 4.395355 9.435867 5.582049 48 H 3.436362 5.706844 5.403190 10.241514 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031113 7.922385 6.712234 27 C 8.698126 9.605311 9.359044 8.136723 7.052725 28 C 10.081374 10.988529 10.717452 9.472945 8.413580 29 C 10.846744 11.853577 11.708559 10.518356 9.377557 30 C 10.332335 11.439325 11.457320 10.361671 9.131635 31 C 8.978988 10.109982 10.189791 9.146824 7.884950 32 H 7.949500 8.401466 8.133948 7.370452 6.859902 33 H 9.105806 10.072985 10.137827 9.239444 8.180846 34 H 5.103137 5.998768 5.846268 4.729813 3.535614 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040143 8.662782 7.388694 6.406022 42 H 11.923808 12.919537 12.745442 11.534531 10.415729 43 H 11.065147 12.224335 12.325075 11.274976 10.012223 44 H 7.095289 8.254019 8.567312 7.791106 6.554736 45 H 5.426194 6.526818 6.825717 6.107294 4.917459 46 H 6.440687 7.428279 7.307524 6.150621 4.920048 47 H 6.779485 7.936282 8.091809 7.127130 5.814772 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627581 5.616188 6.435992 7.197661 7.207278 33 H 3.174592 3.708349 4.122232 4.110010 3.623801 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600721 10.033392 9.220722 37 H 8.340735 9.143877 10.514501 11.166450 10.527551 38 H 10.055681 10.629309 12.014895 12.850680 12.390318 39 H 8.144521 8.173825 9.455326 10.592914 10.578232 40 H 5.893331 6.117163 7.455016 8.467672 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324182 3.653409 4.731918 5.436427 5.219755 47 H 4.007319 4.726403 5.637004 5.956925 5.402372 48 H 2.666398 3.192199 3.926321 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117132 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835414 7.123698 4.775367 3.474569 0.000000 36 H 7.861000 8.761238 8.544469 5.215894 5.207856 37 H 9.150475 8.404898 9.278523 5.631492 6.818174 38 H 11.044739 9.156578 10.911065 7.022257 8.942666 39 H 9.441051 7.424359 9.518289 5.019081 8.084060 40 H 7.126733 6.495476 7.597797 2.752030 5.630491 41 H 3.369655 5.280536 4.270734 3.172617 4.523838 42 H 3.390749 7.978839 4.877091 6.933497 6.066688 43 H 2.136509 7.995363 4.120214 6.556890 4.579169 44 H 2.813191 5.156271 2.673738 3.644926 2.556440 45 H 4.109454 4.603095 3.785201 2.558548 3.022969 46 H 4.246878 7.426933 6.270671 2.645812 3.063032 47 H 4.426060 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749547 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804055 10.085867 7.324190 5.425699 42 H 11.096142 12.249498 13.922022 11.567474 9.485501 43 H 9.734764 11.177409 13.144242 11.543547 9.235665 44 H 6.030602 7.107270 9.061308 8.306217 6.113439 45 H 4.832629 5.528814 7.345109 6.678488 4.606639 46 H 5.807051 6.876294 8.453192 6.377325 4.041523 47 H 5.372196 6.964994 8.864981 7.545815 5.158480 48 H 6.702989 8.111925 9.924019 8.087216 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996185 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766689 4.410545 47 H 4.896096 6.869956 5.981327 4.904942 4.824721 48 H 3.557339 5.128175 4.538681 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660553372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2962 2802. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000060 0.000000719 0.000000332 2 9 0.000000299 0.000001099 0.000000662 3 9 -0.000000458 0.000000353 -0.000000140 4 8 -0.000000110 -0.000000039 -0.000000328 5 7 0.000000681 0.000000016 0.000000179 6 7 0.000000975 -0.000000696 0.000000380 7 7 0.000000830 -0.000000564 0.000000260 8 7 -0.000000331 0.000000109 -0.000000126 9 7 -0.000000439 -0.000002050 -0.000001178 10 6 0.000000881 -0.000000877 0.000000249 11 6 0.000000987 0.000000013 0.000000536 12 6 0.000000494 -0.000000018 0.000000335 13 6 0.000000121 0.000000499 0.000000138 14 6 -0.000000204 0.000000560 0.000000226 15 6 -0.000000627 0.000000799 0.000000003 16 6 -0.000000011 0.000000454 0.000000035 17 6 -0.000000007 0.000000355 0.000000014 18 6 -0.000000120 -0.000000166 0.000000118 19 6 -0.000000374 -0.000001710 -0.000000989 20 6 -0.000000182 -0.000000456 -0.000000280 21 6 -0.000000026 -0.000000635 -0.000000429 22 6 0.000000073 -0.000001090 -0.000000584 23 6 -0.000000405 -0.000001260 -0.000000721 24 6 -0.000000530 -0.000001139 -0.000000753 25 6 -0.000000373 -0.000000762 -0.000000484 26 6 0.000000023 0.000000506 0.000000242 27 6 -0.000000175 0.000000339 -0.000000032 28 6 -0.000000319 0.000000504 0.000000175 29 6 -0.000000084 0.000000915 0.000000299 30 6 0.000000105 0.000001093 0.000000481 31 6 0.000000064 0.000000953 0.000000495 32 1 0.000001036 -0.000001135 0.000000096 33 1 0.000000949 0.000000172 0.000000684 34 1 -0.000000241 -0.000000186 0.000000037 35 1 -0.000000037 0.000000983 0.000000389 36 1 0.000000071 0.000000266 0.000000170 37 1 0.000000132 -0.000000417 -0.000000112 38 1 0.000000046 -0.000001159 -0.000000506 39 1 -0.000000637 -0.000001360 -0.000000935 40 1 -0.000000540 -0.000000636 -0.000000596 41 1 -0.000000351 0.000000064 -0.000000184 42 1 -0.000000160 0.000001034 0.000000377 43 1 0.000000182 0.000001394 0.000000735 44 1 0.000000652 0.000000477 0.000000535 45 1 0.000000527 0.000000088 0.000000415 46 1 -0.000000815 0.000000554 -0.000000244 47 1 -0.000000813 0.000001029 -0.000000014 48 1 -0.000000698 0.000001005 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000613 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 0.000000054 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= -5.00D-12 DEPred=-1.91D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00266 0.00303 0.00399 0.00483 Eigenvalues --- 0.00802 0.00946 0.01212 0.01422 0.01627 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02166 0.02174 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02254 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02499 0.03114 0.04630 0.04640 Eigenvalues --- 0.04909 0.05107 0.05436 0.05539 0.05582 Eigenvalues --- 0.05731 0.06009 0.06589 0.06725 0.07099 Eigenvalues --- 0.07413 0.08540 0.08561 0.09862 0.12600 Eigenvalues --- 0.14966 0.15565 0.15827 0.15876 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16107 0.16177 0.16868 0.18454 Eigenvalues --- 0.18901 0.19296 0.20754 0.22011 0.22138 Eigenvalues --- 0.22359 0.22948 0.23054 0.23354 0.23856 Eigenvalues --- 0.23986 0.24603 0.24765 0.24853 0.24965 Eigenvalues --- 0.25076 0.25124 0.25810 0.26091 0.26660 Eigenvalues --- 0.27426 0.29285 0.29391 0.29499 0.31116 Eigenvalues --- 0.32463 0.33451 0.34442 0.34488 0.34523 Eigenvalues --- 0.34592 0.34691 0.34818 0.35297 0.35343 Eigenvalues --- 0.35414 0.35447 0.35472 0.35491 0.35593 Eigenvalues --- 0.35694 0.35962 0.36017 0.36371 0.36841 Eigenvalues --- 0.39746 0.40333 0.40958 0.41772 0.42338 Eigenvalues --- 0.42887 0.44181 0.45363 0.45763 0.46524 Eigenvalues --- 0.46741 0.46820 0.47486 0.47523 0.47926 Eigenvalues --- 0.48005 0.48324 0.49120 0.50826 0.51519 Eigenvalues --- 0.52281 0.53687 0.54146 0.56055 0.59248 Eigenvalues --- 0.63334 0.67581 1.25982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.33330840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88367987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.160154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391342 9.345250 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125529 10.941223 5.939045 7 7 0 2.681255 12.651177 4.565567 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199774 11.972321 10 6 0 3.039734 11.827516 5.584262 11 6 0 1.459743 12.231672 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369735 7.119384 3.455921 16 6 0 -1.475304 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681828 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362922 10.063668 22 6 0 0.820042 5.787067 10.912859 23 6 0 2.016329 5.273689 10.389926 24 6 0 2.265902 5.345647 9.012282 25 6 0 1.325480 5.920909 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709462 0.659614 29 6 0 0.339178 10.493158 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884504 6.084719 33 1 0 0.801765 12.632184 3.523106 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210873 8.979434 4.143983 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020642 6.776335 10.485673 38 1 0 0.630869 5.739815 11.979830 39 1 0 3.190848 4.948604 8.607836 40 1 0 1.513971 5.969746 7.105377 41 1 0 1.960997 8.672039 2.421738 42 1 0 0.462300 10.806142 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087859 4.836175 45 1 0 -0.251741 10.115173 6.146552 46 1 0 -0.490033 6.497020 3.635562 47 1 0 -2.265113 6.519457 3.637547 48 1 0 -1.371462 7.427370 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852450 0.000000 6 N 5.938703 5.186189 6.195512 3.086656 1.350503 7 N 7.633017 5.326139 5.677852 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141446 9.011230 10.179128 10 C 7.218944 5.844666 6.183118 4.074176 2.083204 11 C 6.596110 4.018616 5.280945 3.827132 1.345686 12 C 4.088689 3.015389 5.833711 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927554 18 C 2.543225 6.358967 8.775471 4.072176 5.347672 19 C 8.188862 11.582970 12.242068 7.976607 9.179406 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734458 10.829020 6.071503 7.054116 22 C 6.073827 9.959775 11.624416 6.958441 7.964896 23 C 6.764674 10.225737 11.204120 6.763247 8.012197 24 C 6.297184 9.316372 9.898638 5.606814 7.152395 25 C 4.981851 7.997037 8.962272 4.468945 6.128836 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823275 4.796612 3.125399 33 H 6.776994 3.412357 5.102637 4.320799 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746269 11.360535 6.574103 7.303890 38 H 6.770110 10.822113 12.673206 7.979466 8.812667 39 H 7.122447 9.755119 9.735515 5.795004 7.480536 40 H 4.926399 7.377039 7.952438 3.622013 5.632877 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444160 44 H 4.150747 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463543 4.388897 6.572888 3.945792 5.962633 48 H 4.611350 3.467522 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194541 11.289973 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975851 0.000000 11 C 2.203544 1.322386 5.676601 11.356868 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945687 3.172180 10.364931 6.792626 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261236 10.413706 6.486658 1.163213 9.127058 20 C 5.643491 7.883097 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207163 9.422983 5.089862 2.592214 8.191118 24 C 6.385527 8.562509 4.252122 3.510836 7.373247 25 C 5.552427 7.755034 2.871222 4.833496 6.672537 26 C 4.023511 4.382584 4.427013 11.345341 4.659427 27 C 4.397564 4.502680 5.181884 11.508995 4.787733 28 C 5.483259 5.080320 6.531368 12.821917 5.635109 29 C 6.175872 5.530409 7.208055 13.915190 6.306042 30 C 5.916241 5.428592 6.690524 13.790193 6.208602 31 C 4.909029 4.873723 5.365997 12.571950 5.434529 32 H 2.101061 2.151171 6.370671 9.683610 1.081944 33 H 3.232408 2.149318 6.169884 12.299719 3.147119 34 H 3.262195 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131259 3.322082 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922175 9.124991 4.073550 5.635899 8.125571 38 H 8.110471 10.341292 5.835948 3.493214 9.152378 39 H 6.645963 8.713739 4.891963 3.494513 7.515602 40 H 5.142948 7.242563 2.525499 5.647372 6.241412 41 H 4.188999 4.576932 4.923689 10.699244 4.595897 42 H 7.123756 6.257274 8.281067 14.916154 7.131720 43 H 6.713177 6.094321 7.452677 14.704723 6.975817 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187277 2.767062 9.223663 3.752611 46 H 5.647844 6.985386 2.990119 9.638207 6.683628 47 H 6.642789 7.932576 3.470414 10.546422 7.752844 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394389 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386909 6.411888 6.528304 6.146294 6.769053 22 C 9.269065 7.492003 7.594889 7.344592 7.885184 23 C 9.275494 7.683390 7.628972 7.543355 7.934258 24 C 8.393238 6.839695 6.597878 6.599031 6.872929 25 C 7.414741 5.641207 5.342670 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414308 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747479 5.877005 4.951738 5.671659 37 H 8.625738 6.564930 6.820659 6.312885 7.046770 38 H 10.104146 8.352754 8.556438 8.275302 8.863558 39 H 8.646155 7.296864 6.939010 7.074725 7.214807 40 H 6.869374 5.155173 4.627049 4.613647 4.791238 41 H 4.047392 3.828738 2.726234 3.862669 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907196 9.546560 30 C 5.875450 8.224457 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956509 7.074044 8.928453 7.173714 33 H 5.731540 7.623335 7.225602 11.307138 8.092890 34 H 2.423351 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627235 9.876278 44 H 3.379877 5.139678 5.008895 9.885334 6.130764 45 H 2.556636 3.927238 3.540243 8.132813 4.485812 46 H 2.766988 4.796141 4.187584 8.573773 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922403 6.712253 27 C 8.698110 9.605298 9.359047 8.136743 7.052746 28 C 10.081360 10.988517 10.717455 9.472965 8.413601 29 C 10.846728 11.853564 11.708561 10.518375 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131652 31 C 8.978969 10.109966 10.189791 9.146840 7.884967 32 H 7.949483 8.401460 8.133993 7.370546 6.859991 33 H 9.105764 10.072955 10.137841 9.239501 8.180901 34 H 5.103121 5.998756 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171289 36 H 2.932189 4.252798 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662786 7.388716 6.406046 42 H 11.923793 12.919524 12.745444 11.534550 10.415748 43 H 11.065129 12.224319 12.325075 11.274992 10.012239 44 H 7.095247 8.253984 8.567305 7.791126 6.554758 45 H 5.426152 6.526784 6.825711 6.107316 4.917486 46 H 6.440693 7.428283 7.307518 6.150606 4.920032 47 H 6.779500 7.936293 8.091805 7.127110 5.814752 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197627 7.207249 33 H 3.174617 3.708392 4.122275 4.110040 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340702 9.143848 10.514472 11.166419 10.527517 38 H 10.055658 10.629287 12.014874 12.850657 12.390294 39 H 8.144552 8.173860 9.455361 10.592946 10.578262 40 H 5.893370 6.117205 7.455054 8.467708 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666401 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544437 5.215892 5.207856 37 H 9.150440 8.404840 9.278441 5.631464 6.818161 38 H 11.044714 9.156543 10.911010 7.022237 8.942658 39 H 9.441080 7.424497 9.518382 5.019112 8.084069 40 H 7.126767 6.495609 7.597894 2.752080 5.630501 41 H 3.369655 5.280513 4.270781 3.172618 4.523839 42 H 3.390749 7.978800 4.877121 6.933497 6.066687 43 H 2.136509 7.995334 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673723 3.644924 2.556435 45 H 4.109457 4.603102 3.785193 2.558545 3.022976 46 H 4.246883 7.426934 6.270696 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749567 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804028 10.085846 7.324228 5.425744 42 H 11.096140 12.249468 13.922000 11.567507 9.485536 43 H 9.734758 11.177374 13.144217 11.543575 9.235696 44 H 6.030576 7.107200 9.061258 8.306258 6.113488 45 H 4.832611 5.528744 7.345059 6.678531 4.606697 46 H 5.807060 6.876306 8.453200 6.377303 4.041493 47 H 5.372209 6.965021 8.865001 7.545785 5.158440 48 H 6.702997 8.111931 9.924023 8.087202 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538675 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981329 4.904936 4.824723 48 H 3.557342 5.128181 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658204691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000031 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000079 0.000000690 0.000000410 2 9 0.000000355 0.000001093 0.000000665 3 9 -0.000000424 0.000000317 -0.000000135 4 8 -0.000000091 -0.000000087 -0.000000128 5 7 0.000000623 -0.000000303 0.000000473 6 7 0.000000670 -0.000000505 0.000000149 7 7 0.000001296 -0.000000560 0.000000506 8 7 -0.000000096 0.000000057 -0.000000180 9 7 -0.000000426 -0.000002060 -0.000001166 10 6 0.000000944 -0.000000673 0.000000089 11 6 0.000000865 -0.000000187 0.000000490 12 6 0.000000560 0.000000253 0.000000332 13 6 -0.000000036 0.000000322 0.000000176 14 6 -0.000000185 0.000000595 0.000000154 15 6 -0.000000681 0.000000879 -0.000000006 16 6 -0.000000225 0.000000473 0.000000177 17 6 -0.000000106 0.000000315 0.000000081 18 6 -0.000000165 -0.000000021 -0.000000074 19 6 -0.000000325 -0.000001719 -0.000000938 20 6 -0.000000172 -0.000000483 -0.000000391 21 6 -0.000000068 -0.000000642 -0.000000266 22 6 -0.000000172 -0.000001038 -0.000000490 23 6 -0.000000245 -0.000001344 -0.000000736 24 6 -0.000000425 -0.000001128 -0.000000791 25 6 -0.000000424 -0.000000691 -0.000000606 26 6 -0.000000033 0.000000530 0.000000207 27 6 -0.000000213 0.000000317 0.000000044 28 6 -0.000000319 0.000000574 0.000000039 29 6 -0.000000092 0.000000885 0.000000334 30 6 0.000000073 0.000001082 0.000000591 31 6 0.000000075 0.000000931 0.000000439 32 1 0.000001005 -0.000001157 0.000000095 33 1 0.000000885 0.000000234 0.000000574 34 1 -0.000000162 -0.000000151 -0.000000137 35 1 -0.000000024 0.000000953 0.000000399 36 1 -0.000000000 0.000000291 0.000000119 37 1 0.000000141 -0.000000487 -0.000000116 38 1 0.000000015 -0.000001181 -0.000000497 39 1 -0.000000610 -0.000001327 -0.000000965 40 1 -0.000000498 -0.000000607 -0.000000563 41 1 -0.000000343 0.000000037 -0.000000162 42 1 -0.000000162 0.000001041 0.000000365 43 1 0.000000201 0.000001392 0.000000726 44 1 0.000000652 0.000000474 0.000000625 45 1 0.000000542 0.000000049 0.000000313 46 1 -0.000000784 0.000000537 -0.000000226 47 1 -0.000000784 0.000001044 -0.000000015 48 1 -0.000000691 0.000000988 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000037 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 1.18D-11 DEPred=-2.16D-11 R=-5.47D-01 Trust test=-5.47D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00400 0.00506 Eigenvalues --- 0.00796 0.00943 0.01197 0.01428 0.01625 Eigenvalues --- 0.01797 0.01921 0.02043 0.02069 0.02080 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02395 Eigenvalues --- 0.02485 0.02498 0.03110 0.04626 0.04639 Eigenvalues --- 0.04885 0.05104 0.05445 0.05538 0.05580 Eigenvalues --- 0.05757 0.05999 0.06571 0.06726 0.07105 Eigenvalues --- 0.07414 0.08534 0.08567 0.09855 0.12600 Eigenvalues --- 0.14961 0.15558 0.15816 0.15875 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16106 0.16180 0.16877 0.18414 Eigenvalues --- 0.18870 0.19306 0.20678 0.22004 0.22089 Eigenvalues --- 0.22331 0.22946 0.23029 0.23364 0.23861 Eigenvalues --- 0.23986 0.24601 0.24761 0.24848 0.24968 Eigenvalues --- 0.25074 0.25127 0.25815 0.26098 0.26654 Eigenvalues --- 0.27416 0.29306 0.29398 0.29503 0.31125 Eigenvalues --- 0.32452 0.33461 0.34431 0.34482 0.34521 Eigenvalues --- 0.34581 0.34691 0.34817 0.35293 0.35341 Eigenvalues --- 0.35414 0.35447 0.35472 0.35491 0.35590 Eigenvalues --- 0.35692 0.35963 0.36034 0.36368 0.36844 Eigenvalues --- 0.39741 0.40319 0.40962 0.41774 0.42333 Eigenvalues --- 0.42871 0.44156 0.45364 0.45665 0.46527 Eigenvalues --- 0.46718 0.46818 0.47492 0.47520 0.47914 Eigenvalues --- 0.47998 0.48342 0.49101 0.50824 0.51461 Eigenvalues --- 0.52224 0.53678 0.54139 0.56074 0.59236 Eigenvalues --- 0.63389 0.67546 1.25964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.55995822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90075623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 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-0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.117479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391331 9.345237 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941220 5.939061 7 7 0 2.681284 12.651148 4.565563 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766284 4.199791 11.972321 10 6 0 3.039742 11.827499 5.584275 11 6 0 1.459770 12.231652 4.281603 12 6 0 -0.109699 10.439044 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119391 3.455923 16 6 0 -1.475308 7.895681 5.810244 17 6 0 -2.183648 7.277660 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110580 6.362885 10.063664 22 6 0 0.820026 5.787033 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265924 5.345694 9.012287 25 6 0 1.325499 5.920953 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709454 0.659610 29 6 0 0.339172 10.493152 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884484 6.084742 33 1 0 0.801805 12.632159 3.523081 34 1 0 0.898479 7.980579 5.330079 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070017 8.960872 37 1 0 -1.020677 6.776264 10.485666 38 1 0 0.630839 5.739751 11.979821 39 1 0 3.190886 4.948685 8.607844 40 1 0 1.514004 5.969818 7.105386 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462293 10.806134 -0.986515 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941704 11.087871 4.836170 45 1 0 -0.251744 10.115181 6.146550 46 1 0 -0.490045 6.497025 3.635562 47 1 0 -2.265125 6.519467 3.637552 48 1 0 -1.371475 7.427378 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884226 5.610094 2.852444 0.000000 6 N 5.938702 5.186195 6.195535 3.086660 1.350503 7 N 7.633028 5.326151 5.677847 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699491 13.141440 9.011227 10.179113 10 C 7.218946 5.844677 6.183135 4.074170 2.083204 11 C 6.596125 4.018626 5.280930 3.827114 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775469 4.072177 5.347671 19 C 8.188864 11.582969 12.242063 7.976605 9.179393 20 C 3.982864 7.642705 9.471928 4.748865 6.060384 21 C 4.699270 8.734473 10.829028 6.071515 7.054139 22 C 6.073827 9.959787 11.624422 6.958450 7.964912 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316361 9.898622 5.606798 7.152357 25 C 4.981853 7.997026 8.962256 4.468927 6.128797 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006676 6.919652 6.823301 4.796609 3.125399 33 H 6.777016 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746295 11.360553 6.574125 7.303938 38 H 6.770109 10.822131 12.673219 7.979482 8.812699 39 H 7.122449 9.755100 9.735488 5.794978 7.480477 40 H 4.926403 7.377016 7.952409 3.621976 5.632810 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150767 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189939 47 H 3.463533 4.388896 6.572885 3.945793 5.962632 48 H 4.611345 3.467518 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194519 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975817 0.000000 11 C 2.203544 1.322387 5.676592 11.356845 2.087248 12 C 2.434925 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945680 3.172183 10.364936 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378639 1.378670 6.862468 6.560368 19 C 8.261215 10.413674 6.486659 1.163213 9.127026 20 C 5.643479 7.883083 2.462904 5.393122 6.869678 21 C 6.555431 8.807149 3.732662 4.832392 7.736373 22 C 7.280700 9.532495 4.877859 3.510305 8.355126 23 C 7.207144 9.422957 5.089863 2.592214 8.191089 24 C 6.385479 8.562449 4.252120 3.510837 7.373185 25 C 5.552378 7.754977 2.871218 4.833496 6.672477 26 C 4.023524 4.382583 4.427012 11.345338 4.659437 27 C 4.397583 4.502674 5.181883 11.508991 4.787745 28 C 5.483280 5.080319 6.531367 12.821913 5.635125 29 C 6.175891 5.530415 7.208053 13.915186 6.306060 30 C 5.916256 5.428603 6.690524 13.790190 6.208619 31 C 4.909041 4.873731 5.365997 12.571948 5.434542 32 H 2.101061 2.151171 6.370654 9.683566 1.081944 33 H 3.232408 2.149318 6.169879 12.299699 3.147119 34 H 3.262192 5.057381 1.907183 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144498 36 H 6.908764 8.932601 3.350793 7.717427 8.207882 37 H 6.922216 9.125042 4.073557 5.635898 8.125615 38 H 8.110497 10.341323 5.835951 3.493214 9.152404 39 H 6.645892 8.713648 4.891959 3.494514 7.515511 40 H 5.142870 7.242473 2.525492 5.647372 6.241321 41 H 4.189018 4.576920 4.923686 10.699239 4.595905 42 H 7.123776 6.257282 8.281066 14.916150 7.131740 43 H 6.713190 6.094336 7.452678 14.704720 6.975835 44 H 3.262785 3.955136 4.085947 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985374 2.990122 9.638214 6.683624 47 H 6.642789 7.932571 3.470416 10.546428 7.752842 48 H 6.086694 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789573 4.817716 3.915581 4.672531 18 C 6.681097 4.387804 4.270113 3.670762 4.346680 19 C 10.394369 8.972017 8.927986 8.919926 9.263364 20 C 7.400315 5.369022 5.282777 4.933532 5.478279 21 C 8.386933 6.411914 6.528318 6.146298 6.769050 22 C 9.269081 7.492023 7.594899 7.344596 7.885182 23 C 9.275477 7.683390 7.628971 7.543356 7.934262 24 C 8.393191 6.839676 6.597864 6.599029 6.872937 25 C 7.414695 5.641185 5.342655 5.237057 5.562505 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877008 4.951738 5.671654 37 H 8.625791 6.564975 6.820684 6.312893 7.046763 38 H 10.104180 8.352785 8.556455 8.275307 8.863553 39 H 8.646081 7.296829 6.938987 7.074720 7.214819 40 H 6.869298 5.155130 4.627019 4.613640 4.791254 41 H 4.047372 3.828739 2.726234 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176501 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519517 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224461 7.967938 12.730873 9.097429 31 C 4.534346 6.862831 6.616152 11.491682 7.770011 32 H 6.777549 7.956501 7.074028 8.928412 7.173691 33 H 5.731543 7.623353 7.225607 11.307121 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592438 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616585 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139697 5.008907 9.885337 6.130773 45 H 2.556637 3.927249 3.540251 8.132816 4.485818 46 H 2.766988 4.796136 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435866 5.582050 48 H 3.436362 5.706846 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031113 7.922389 6.712239 27 C 8.698121 9.605306 9.359044 8.136727 7.052730 28 C 10.081370 10.988525 10.717452 9.472950 8.413585 29 C 10.846739 11.853573 11.708559 10.518361 9.377562 30 C 10.332330 11.439320 11.457320 10.361675 9.131640 31 C 8.978982 10.109977 10.189790 9.146828 7.884954 32 H 7.949492 8.401461 8.133957 7.370475 6.859924 33 H 9.105793 10.072975 10.137829 9.239458 8.180860 34 H 5.103132 5.998764 5.846268 4.729817 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923803 12.919533 12.745442 11.534536 10.415734 43 H 11.065142 12.224330 12.325075 11.274980 10.012227 44 H 7.095277 8.254009 8.567309 7.791111 6.554742 45 H 5.426181 6.526807 6.825714 6.107299 4.917466 46 H 6.440689 7.428281 7.307523 6.150618 4.920044 47 H 6.779490 7.936286 8.091809 7.127125 5.814767 48 H 7.831951 8.934989 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616180 6.435982 7.197651 7.207270 33 H 3.174599 3.708360 4.122243 4.110017 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340725 9.143868 10.514493 11.166441 10.527541 38 H 10.055674 10.629302 12.014888 12.850673 12.390311 39 H 8.144529 8.173834 9.455335 10.592922 10.578240 40 H 5.893342 6.117174 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007319 4.726405 5.637005 5.956926 5.402373 48 H 2.666398 3.192201 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761239 8.544460 5.215893 5.207856 37 H 9.150464 8.404879 9.278499 5.631484 6.818170 38 H 11.044731 9.156564 10.911048 7.022251 8.942663 39 H 9.441058 7.424394 9.518313 5.019089 8.084062 40 H 7.126742 6.495512 7.597823 2.752044 5.630494 41 H 3.369655 5.280528 4.270746 3.172617 4.523839 42 H 3.390749 7.978828 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426933 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839895 3.874001 2.512152 48 H 3.062201 7.887415 5.749552 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324200 5.425711 42 H 11.096141 12.249489 13.922015 11.567482 9.485511 43 H 9.734763 11.177399 13.144234 11.543554 9.235674 44 H 6.030595 7.107250 9.061293 8.306228 6.113453 45 H 4.832623 5.528794 7.345093 6.678500 4.606655 46 H 5.807054 6.876298 8.453195 6.377319 4.041515 47 H 5.372200 6.965002 8.864988 7.545807 5.158469 48 H 6.702992 8.111928 9.924021 8.087213 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896098 6.869957 5.981328 4.904941 4.824721 48 H 3.557341 5.128177 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660670378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000066 0.000000745 0.000000302 2 9 0.000000311 0.000001101 0.000000663 3 9 -0.000000457 0.000000345 -0.000000134 4 8 -0.000000160 -0.000000028 -0.000000213 5 7 0.000000816 0.000000014 0.000000251 6 7 0.000000827 -0.000000671 0.000000260 7 7 0.000000864 -0.000000472 0.000000221 8 7 -0.000000299 0.000000078 -0.000000043 9 7 -0.000000418 -0.000002064 -0.000001157 10 6 0.000000900 -0.000000937 0.000000326 11 6 0.000000878 -0.000000089 0.000000506 12 6 0.000000522 0.000000080 0.000000361 13 6 0.000000105 0.000000429 0.000000147 14 6 -0.000000191 0.000000605 0.000000202 15 6 -0.000000637 0.000000797 -0.000000015 16 6 -0.000000059 0.000000445 0.000000093 17 6 0.000000035 0.000000313 0.000000054 18 6 -0.000000093 -0.000000115 -0.000000029 19 6 -0.000000374 -0.000001712 -0.000000987 20 6 -0.000000203 -0.000000451 -0.000000315 21 6 -0.000000011 -0.000000643 -0.000000363 22 6 0.000000009 -0.000001066 -0.000000562 23 6 -0.000000376 -0.000001267 -0.000000751 24 6 -0.000000518 -0.000001138 -0.000000761 25 6 -0.000000370 -0.000000767 -0.000000504 26 6 0.000000012 0.000000515 0.000000227 27 6 -0.000000207 0.000000343 0.000000004 28 6 -0.000000281 0.000000504 0.000000135 29 6 -0.000000108 0.000000915 0.000000303 30 6 0.000000079 0.000001100 0.000000512 31 6 0.000000099 0.000000929 0.000000489 32 1 0.000001075 -0.000001129 0.000000115 33 1 0.000000971 0.000000173 0.000000685 34 1 -0.000000210 -0.000000158 -0.000000066 35 1 -0.000000040 0.000000964 0.000000391 36 1 0.000000041 0.000000271 0.000000172 37 1 0.000000123 -0.000000429 -0.000000116 38 1 0.000000035 -0.000001164 -0.000000508 39 1 -0.000000633 -0.000001348 -0.000000945 40 1 -0.000000533 -0.000000625 -0.000000582 41 1 -0.000000350 0.000000060 -0.000000187 42 1 -0.000000159 0.000001038 0.000000367 43 1 0.000000189 0.000001393 0.000000731 44 1 0.000000651 0.000000462 0.000000561 45 1 0.000000529 0.000000075 0.000000371 46 1 -0.000000815 0.000000549 -0.000000241 47 1 -0.000000808 0.000001033 -0.000000012 48 1 -0.000000697 0.000000998 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000184 RMS 0.000000037 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= 1.23D-11 DEPred=-1.12D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00484 Eigenvalues --- 0.00801 0.00946 0.01211 0.01423 0.01627 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02166 0.02174 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02239 0.02254 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02499 0.03114 0.04631 0.04639 Eigenvalues --- 0.04907 0.05107 0.05438 0.05538 0.05582 Eigenvalues --- 0.05734 0.06011 0.06588 0.06726 0.07101 Eigenvalues --- 0.07414 0.08539 0.08564 0.09864 0.12601 Eigenvalues --- 0.14970 0.15564 0.15825 0.15880 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16107 0.16178 0.16870 0.18461 Eigenvalues --- 0.18905 0.19298 0.20729 0.22011 0.22133 Eigenvalues --- 0.22359 0.22949 0.23055 0.23354 0.23854 Eigenvalues --- 0.23985 0.24600 0.24765 0.24852 0.24966 Eigenvalues --- 0.25075 0.25124 0.25812 0.26096 0.26655 Eigenvalues --- 0.27425 0.29300 0.29388 0.29501 0.31119 Eigenvalues --- 0.32456 0.33454 0.34442 0.34488 0.34522 Eigenvalues --- 0.34593 0.34690 0.34818 0.35299 0.35345 Eigenvalues --- 0.35414 0.35447 0.35472 0.35491 0.35595 Eigenvalues --- 0.35694 0.35961 0.36021 0.36365 0.36854 Eigenvalues --- 0.39743 0.40341 0.40948 0.41770 0.42337 Eigenvalues --- 0.42885 0.44180 0.45364 0.45759 0.46529 Eigenvalues --- 0.46746 0.46820 0.47492 0.47529 0.47926 Eigenvalues --- 0.48008 0.48324 0.49119 0.50818 0.51503 Eigenvalues --- 0.52265 0.53684 0.54140 0.56060 0.59255 Eigenvalues --- 0.63368 0.67575 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.30370611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88717598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58236 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54389 D17 1.55453 0.00000 0.00000 0.00002 0.00002 1.55454 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59163 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63010 D20 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 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3.13965 D85 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.379591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584263 11 6 0 1.459745 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084721 33 1 0 0.801768 12.632182 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020645 6.776329 10.485672 38 1 0 0.630867 5.739809 11.979829 39 1 0 3.190851 4.948610 8.607836 40 1 0 1.513974 5.969751 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852449 0.000000 6 N 5.938702 5.186189 6.195514 3.086656 1.350503 7 N 7.633017 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218943 5.844667 6.183119 4.074175 2.083204 11 C 6.596111 4.018617 5.280944 3.827130 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188863 11.582970 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071504 7.054118 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128833 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823277 4.796611 3.125399 33 H 6.776995 3.412359 5.102634 4.320797 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673207 7.979467 8.812670 39 H 7.122447 9.755118 9.735512 5.795002 7.480531 40 H 4.926400 7.377037 7.952436 3.622010 5.632871 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413703 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422981 5.089862 2.592214 8.191115 24 C 6.385523 8.562504 4.252122 3.510837 7.373241 25 C 5.552423 7.755029 2.871222 4.833496 6.672532 26 C 4.023512 4.382584 4.427012 11.345341 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821917 5.635110 29 C 6.175873 5.530409 7.208054 13.915189 6.306043 30 C 5.916242 5.428593 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365997 12.571949 5.434531 32 H 2.101061 2.151171 6.370669 9.683606 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717423 8.207882 37 H 6.922178 9.124995 4.073550 5.635899 8.125575 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645957 8.713732 4.891963 3.494513 7.515594 40 H 5.142942 7.242555 2.525498 5.647372 6.241404 41 H 4.189000 4.576931 4.923688 10.699243 4.595897 42 H 7.123758 6.257275 8.281067 14.916154 7.131722 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187277 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638207 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270111 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386911 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393234 6.839694 6.597877 6.599031 6.872929 25 C 7.414737 5.641205 5.342668 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625742 6.564934 6.820662 6.312886 7.046769 38 H 10.104149 8.352757 8.556439 8.275302 8.863557 39 H 8.646149 7.296861 6.939008 7.074724 7.214807 40 H 6.869368 5.155170 4.627046 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903283 11.853602 8.745244 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928449 7.173712 33 H 5.731540 7.623336 7.225602 11.307137 8.092890 34 H 2.423351 4.173124 3.158014 7.099947 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139680 5.008896 9.885335 6.130765 45 H 2.556636 3.927238 3.540244 8.132814 4.485812 46 H 2.766988 4.796141 4.187584 8.573773 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582049 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518373 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133990 7.370540 6.859985 33 H 9.105767 10.072956 10.137840 9.239497 8.180898 34 H 5.103122 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274991 10.012238 44 H 7.095249 8.253987 8.567305 7.791125 6.554756 45 H 5.426154 6.526786 6.825711 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127111 5.814752 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435960 7.197629 7.207251 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143849 10.514474 11.166421 10.527520 38 H 10.055659 10.629288 12.014875 12.850658 12.390295 39 H 8.144550 8.173858 9.455359 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637008 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761245 8.544439 5.215891 5.207856 37 H 9.150442 8.404843 9.278446 5.631465 6.818162 38 H 11.044715 9.156544 10.911013 7.022238 8.942658 39 H 9.441078 7.424489 9.518376 5.019110 8.084068 40 H 7.126765 6.495601 7.597888 2.752077 5.630501 41 H 3.369655 5.280514 4.270779 3.172618 4.523839 42 H 3.390749 7.978803 4.877119 6.933497 6.066687 43 H 2.136509 7.995336 4.120215 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426933 6.270694 2.645808 3.063032 47 H 4.426062 8.601741 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085847 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567504 9.485534 43 H 9.734758 11.177376 13.144218 11.543573 9.235694 44 H 6.030577 7.107204 9.061261 8.306256 6.113485 45 H 4.832612 5.528749 7.345062 6.678528 4.606693 46 H 5.807059 6.876305 8.453199 6.377304 4.041495 47 H 5.372209 6.965019 8.864999 7.545786 5.158442 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658617110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2422 2242. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000051 0.000000699 0.000000375 2 9 0.000000346 0.000001100 0.000000666 3 9 -0.000000431 0.000000319 -0.000000133 4 8 -0.000000121 -0.000000073 -0.000000113 5 7 0.000000678 -0.000000287 0.000000478 6 7 0.000000639 -0.000000472 0.000000087 7 7 0.000001278 -0.000000489 0.000000433 8 7 -0.000000157 0.000000079 -0.000000176 9 7 -0.000000380 -0.000002085 -0.000001124 10 6 0.000000939 -0.000000768 0.000000187 11 6 0.000000843 -0.000000235 0.000000518 12 6 0.000000568 0.000000248 0.000000356 13 6 -0.000000016 0.000000337 0.000000171 14 6 -0.000000193 0.000000626 0.000000160 15 6 -0.000000664 0.000000858 -0.000000012 16 6 -0.000000156 0.000000452 0.000000175 17 6 -0.000000104 0.000000299 0.000000115 18 6 -0.000000158 -0.000000008 -0.000000136 19 6 -0.000000589 -0.000001567 -0.000001178 20 6 -0.000000178 -0.000000486 -0.000000368 21 6 -0.000000040 -0.000000666 -0.000000197 22 6 0.000000016 -0.000001120 -0.000000557 23 6 -0.000000180 -0.000001378 -0.000000668 24 6 -0.000000454 -0.000001144 -0.000000593 25 6 -0.000000350 -0.000000735 -0.000000588 26 6 -0.000000032 0.000000524 0.000000213 27 6 -0.000000228 0.000000325 0.000000047 28 6 -0.000000299 0.000000556 0.000000051 29 6 -0.000000106 0.000000894 0.000000328 30 6 0.000000067 0.000001088 0.000000579 31 6 0.000000099 0.000000918 0.000000452 32 1 0.000001017 -0.000001141 0.000000090 33 1 0.000000898 0.000000228 0.000000573 34 1 -0.000000154 -0.000000149 -0.000000153 35 1 -0.000000028 0.000000945 0.000000399 36 1 0.000000004 0.000000287 0.000000131 37 1 0.000000115 -0.000000480 -0.000000125 38 1 -0.000000005 -0.000001179 -0.000000533 39 1 -0.000000638 -0.000001298 -0.000000971 40 1 -0.000000508 -0.000000587 -0.000000580 41 1 -0.000000338 0.000000037 -0.000000170 42 1 -0.000000161 0.000001041 0.000000364 43 1 0.000000203 0.000001392 0.000000726 44 1 0.000000649 0.000000473 0.000000616 45 1 0.000000538 0.000000051 0.000000307 46 1 -0.000000795 0.000000538 -0.000000230 47 1 -0.000000791 0.000001042 -0.000000012 48 1 -0.000000693 0.000000990 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000047 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= -3.55D-11 DEPred=-9.38D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00519 Eigenvalues --- 0.00795 0.00941 0.01190 0.01430 0.01626 Eigenvalues --- 0.01797 0.01921 0.02042 0.02069 0.02080 Eigenvalues --- 0.02129 0.02140 0.02166 0.02174 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02232 Eigenvalues --- 0.02238 0.02253 0.02266 0.02301 0.02395 Eigenvalues --- 0.02485 0.02498 0.03108 0.04625 0.04640 Eigenvalues --- 0.04876 0.05106 0.05448 0.05539 0.05580 Eigenvalues --- 0.05767 0.05993 0.06562 0.06726 0.07110 Eigenvalues --- 0.07416 0.08534 0.08568 0.09851 0.12606 Eigenvalues --- 0.14983 0.15555 0.15808 0.15874 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16019 0.16107 0.16180 0.16879 0.18394 Eigenvalues --- 0.18871 0.19305 0.20698 0.21998 0.22073 Eigenvalues --- 0.22317 0.22948 0.23026 0.23367 0.23859 Eigenvalues --- 0.23985 0.24590 0.24763 0.24849 0.24967 Eigenvalues --- 0.25074 0.25128 0.25816 0.26096 0.26648 Eigenvalues --- 0.27419 0.29316 0.29396 0.29505 0.31126 Eigenvalues --- 0.32453 0.33463 0.34427 0.34480 0.34519 Eigenvalues --- 0.34575 0.34691 0.34817 0.35293 0.35342 Eigenvalues --- 0.35414 0.35447 0.35472 0.35491 0.35592 Eigenvalues --- 0.35692 0.35962 0.36035 0.36360 0.36857 Eigenvalues --- 0.39732 0.40336 0.40855 0.41759 0.42337 Eigenvalues --- 0.42874 0.44153 0.45361 0.45745 0.46531 Eigenvalues --- 0.46724 0.46818 0.47499 0.47525 0.47926 Eigenvalues --- 0.48008 0.48323 0.49107 0.50808 0.51450 Eigenvalues --- 0.52213 0.53673 0.54132 0.56073 0.59244 Eigenvalues --- 0.63421 0.67549 1.25929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.40874200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89894633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 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 0.000033 0.000004 NO Predicted change in Energy=-1.925786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817172 2.790036 3 9 0 2.391326 9.345230 -0.041480 4 8 0 1.083779 8.428254 4.480559 5 7 0 1.110907 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939065 7 7 0 2.681293 12.651140 4.565561 8 7 0 -0.489327 7.380108 6.492310 9 7 0 3.766285 4.199794 11.972320 10 6 0 3.039745 11.827495 5.584279 11 6 0 1.459780 12.231645 4.281598 12 6 0 -0.109698 10.439047 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344519 4.379680 15 6 0 -1.369749 7.119394 3.455925 16 6 0 -1.475308 7.895683 5.810246 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030405 7.772168 19 6 0 2.981168 4.681844 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110587 6.362869 10.063662 22 6 0 0.820019 5.787018 10.912852 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265932 5.345712 9.012289 25 6 0 1.325506 5.920970 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974628 28 6 0 1.303019 9.709450 0.659608 29 6 0 0.339169 10.493149 0.044163 30 6 0 -0.779369 10.860556 0.785694 31 6 0 -0.891915 10.436118 2.099970 32 1 0 3.997287 11.884480 6.084750 33 1 0 0.801819 12.632150 3.523071 34 1 0 0.898478 7.980581 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020691 6.776234 10.485664 38 1 0 0.630826 5.739722 11.979817 39 1 0 3.190901 4.948716 8.607848 40 1 0 1.514018 5.969847 7.105391 41 1 0 1.960984 8.672028 2.421734 42 1 0 0.462289 10.806129 -0.986517 43 1 0 -1.565892 11.471805 0.357049 44 1 0 -0.941701 11.087875 4.836168 45 1 0 -0.251744 10.115185 6.146549 46 1 0 -0.490048 6.497027 3.635563 47 1 0 -2.265128 6.519470 3.637555 48 1 0 -1.371479 7.427380 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610096 2.852441 0.000000 6 N 5.938702 5.186197 6.195544 3.086661 1.350503 7 N 7.633031 5.326155 5.677848 4.515755 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384988 9 N 9.349224 12.699491 13.141440 9.011227 10.179111 10 C 7.218947 5.844680 6.183143 4.074168 2.083204 11 C 6.596131 4.018629 5.280926 3.827107 1.345686 12 C 4.088705 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715536 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233804 7.162034 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358973 8.775468 4.072177 5.347672 19 C 8.188863 11.582970 12.242062 7.976604 9.179391 20 C 3.982864 7.642707 9.471928 4.748866 6.060384 21 C 4.699270 8.734479 10.829033 6.071521 7.054150 22 C 6.073826 9.959792 11.624426 6.958455 7.964922 23 C 6.764675 10.225738 11.204115 6.763245 8.012184 24 C 6.297187 9.316358 9.898617 5.606793 7.152345 25 C 4.981854 7.997022 8.962250 4.468921 6.128784 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650338 3.666044 28 C 7.595402 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919656 6.823313 4.796609 3.125399 33 H 6.777024 3.412372 5.102588 4.320767 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249759 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257326 10.605956 6.040883 6.851086 37 H 4.423456 8.746306 11.360562 6.574135 7.303959 38 H 6.770108 10.822140 12.673225 7.979489 8.812714 39 H 7.122450 9.755093 9.735478 5.794969 7.480456 40 H 4.926405 7.377008 7.952398 3.621962 5.632785 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877530 4.504718 2.597788 5.994119 6.125373 43 H 7.374191 2.555517 4.510069 5.769515 5.444170 44 H 4.150773 2.316427 6.159329 3.361936 2.072206 45 H 3.497302 3.846043 6.772766 2.721191 2.044554 46 H 4.208509 4.651708 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572882 3.945794 5.962631 48 H 4.611342 3.467518 4.882057 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194515 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749620 9.975809 0.000000 11 C 2.203544 1.322387 5.676590 11.356840 2.087248 12 C 2.434925 3.603325 3.376465 10.049172 3.473873 13 C 3.297993 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743630 6.945679 3.172183 10.364936 6.792625 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044455 2.306737 7.760532 7.354309 18 C 5.252826 7.378639 1.378670 6.862467 6.560366 19 C 8.261211 10.413667 6.486658 1.163213 9.127018 20 C 5.643476 7.883081 2.462904 5.393121 6.869674 21 C 6.555440 8.807160 3.732664 4.832392 7.736382 22 C 7.280708 9.532503 4.877860 3.510304 8.355133 23 C 7.207140 9.422951 5.089863 2.592214 8.191083 24 C 6.385463 8.562429 4.252119 3.510836 7.373164 25 C 5.552361 7.754958 2.871217 4.833495 6.672457 26 C 4.023529 4.382584 4.427012 11.345338 4.659440 27 C 4.397590 4.502674 5.181882 11.508991 4.787750 28 C 5.483288 5.080320 6.531366 12.821912 5.635132 29 C 6.175898 5.530418 7.208053 13.915186 6.306067 30 C 5.916261 5.428607 6.690524 13.790190 6.208625 31 C 4.909045 4.873734 5.365997 12.571948 5.434546 32 H 2.101061 2.151172 6.370649 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299695 3.147119 34 H 3.262192 5.057375 1.907183 8.163212 4.410034 35 H 5.086770 6.131263 3.322081 10.947799 6.144498 36 H 6.908764 8.932605 3.350793 7.717428 8.207883 37 H 6.922235 9.125066 4.073559 5.635897 8.125636 38 H 8.110511 10.341339 5.835953 3.493214 9.152420 39 H 6.645867 8.713617 4.891957 3.494514 7.515479 40 H 5.142841 7.242440 2.525489 5.647371 6.241287 41 H 4.189025 4.576917 4.923685 10.699238 4.595910 42 H 7.123784 6.257285 8.281065 14.916150 7.131748 43 H 6.713195 6.094341 7.452678 14.704721 6.975841 44 H 3.262784 3.955138 4.085950 10.978865 4.118085 45 H 2.525230 4.187278 2.767064 9.223667 3.752607 46 H 5.647849 6.985371 2.990123 9.638215 6.683624 47 H 6.642790 7.932569 3.470417 10.546429 7.752841 48 H 6.086696 6.954836 4.179220 11.326924 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789578 4.817717 3.915581 4.672529 18 C 6.681098 4.387808 4.270114 3.670762 4.346679 19 C 10.394364 8.972018 8.927987 8.919926 9.263365 20 C 7.400315 5.369025 5.282778 4.933533 5.478278 21 C 8.386945 6.411925 6.528324 6.146300 6.769048 22 C 9.269091 7.492033 7.594905 7.344597 7.885181 23 C 9.275474 7.683392 7.628972 7.543356 7.934262 24 C 8.393175 6.839669 6.597860 6.599028 6.872940 25 C 7.414680 5.641178 5.342650 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622772 3.664300 28 C 4.416430 4.729812 3.809708 4.770106 4.655262 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372073 4.400200 3.851722 4.424443 4.634110 31 C 3.676124 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601511 4.874298 5.925428 34 H 4.414286 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131698 5.747496 5.877010 4.951738 5.671651 37 H 8.625814 6.564994 6.820695 6.312897 7.046760 38 H 10.104197 8.352799 8.556463 8.275309 8.863551 39 H 8.646056 7.296816 6.938979 7.074718 7.214824 40 H 6.869269 5.155113 4.627007 4.613638 4.791260 41 H 4.047366 3.828739 2.726234 3.862666 3.817592 42 H 5.547984 6.138420 5.438442 6.176501 6.056705 43 H 5.013396 5.081064 4.701136 5.099707 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179014 46 H 6.091390 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717696 1.403234 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764672 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519516 7.365487 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730873 9.097430 31 C 4.534347 6.862833 6.616153 11.491682 7.770012 32 H 6.777547 7.956500 7.074025 8.928403 7.173686 33 H 5.731544 7.623361 7.225609 11.307118 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888029 7.130782 6.269193 9.752746 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671946 13.627233 9.876281 44 H 3.379889 5.139703 5.008911 9.885339 6.130777 45 H 2.556638 3.927254 3.540254 8.132818 4.485822 46 H 2.766988 4.796134 4.187583 8.573780 5.083939 47 H 2.690420 4.482088 4.395355 9.435866 5.582049 48 H 3.436362 5.706844 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031113 7.922385 6.712234 27 C 8.698126 9.605311 9.359044 8.136723 7.052725 28 C 10.081375 10.988529 10.717452 9.472945 8.413580 29 C 10.846744 11.853578 11.708559 10.518356 9.377557 30 C 10.332335 11.439325 11.457320 10.361671 9.131635 31 C 8.978988 10.109982 10.189791 9.146824 7.884950 32 H 7.949501 8.401467 8.133949 7.370452 6.859902 33 H 9.105806 10.072985 10.137827 9.239444 8.180846 34 H 5.103137 5.998769 5.846268 4.729813 3.535614 35 H 6.804426 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040143 8.662782 7.388694 6.406022 42 H 11.923809 12.919537 12.745442 11.534531 10.415729 43 H 11.065148 12.224335 12.325075 11.274976 10.012223 44 H 7.095289 8.254019 8.567312 7.791106 6.554736 45 H 5.426194 6.526818 6.825717 6.107294 4.917459 46 H 6.440687 7.428279 7.307524 6.150621 4.920048 47 H 6.779485 7.936282 8.091809 7.127130 5.814772 48 H 7.831950 8.934988 8.935005 7.822211 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627581 5.616188 6.435992 7.197661 7.207278 33 H 3.174592 3.708349 4.122232 4.110010 3.623801 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033392 9.220722 37 H 8.340735 9.143878 10.514502 11.166451 10.527551 38 H 10.055682 10.629309 12.014895 12.850680 12.390318 39 H 8.144520 8.173825 9.455326 10.592914 10.578232 40 H 5.893331 6.117163 7.455015 8.467672 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324182 3.653409 4.731919 5.436427 5.219755 47 H 4.007319 4.726403 5.637004 5.956925 5.402372 48 H 2.666398 3.192199 3.926322 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117132 4.163198 0.000000 34 H 4.434949 5.041088 4.991164 0.000000 35 H 2.835414 7.123697 4.775367 3.474569 0.000000 36 H 7.861000 8.761238 8.544469 5.215894 5.207856 37 H 9.150475 8.404899 9.278523 5.631492 6.818174 38 H 11.044739 9.156578 10.911066 7.022257 8.942666 39 H 9.441051 7.424359 9.518289 5.019081 8.084060 40 H 7.126733 6.495476 7.597797 2.752030 5.630491 41 H 3.369655 5.280536 4.270734 3.172617 4.523838 42 H 3.390749 7.978838 4.877091 6.933497 6.066688 43 H 2.136509 7.995362 4.120213 6.556890 4.579169 44 H 2.813192 5.156271 2.673737 3.644926 2.556440 45 H 4.109454 4.603095 3.785201 2.558548 3.022969 46 H 4.246878 7.426933 6.270671 2.645812 3.063032 47 H 4.426060 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749547 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804055 10.085866 7.324190 5.425698 42 H 11.096142 12.249499 13.922022 11.567474 9.485501 43 H 9.734764 11.177409 13.144242 11.543546 9.235665 44 H 6.030602 7.107270 9.061308 8.306217 6.113439 45 H 4.832629 5.528815 7.345109 6.678488 4.606639 46 H 5.807051 6.876294 8.453192 6.377325 4.041523 47 H 5.372196 6.964994 8.864981 7.545815 5.158480 48 H 6.702990 8.111926 9.924019 8.087216 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996185 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766689 4.410545 47 H 4.896096 6.869956 5.981327 4.904942 4.824721 48 H 3.557340 5.128176 4.538681 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660836256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2296 2094. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000067 0.000000719 0.000000335 2 9 0.000000299 0.000001098 0.000000663 3 9 -0.000000459 0.000000354 -0.000000141 4 8 -0.000000106 -0.000000041 -0.000000332 5 7 0.000000665 0.000000007 0.000000176 6 7 0.000000982 -0.000000693 0.000000387 7 7 0.000000834 -0.000000572 0.000000268 8 7 -0.000000328 0.000000099 -0.000000110 9 7 -0.000000478 -0.000002027 -0.000001214 10 6 0.000000881 -0.000000869 0.000000238 11 6 0.000000997 0.000000020 0.000000542 12 6 0.000000494 -0.000000024 0.000000331 13 6 0.000000124 0.000000506 0.000000138 14 6 -0.000000202 0.000000556 0.000000224 15 6 -0.000000625 0.000000802 0.000000003 16 6 -0.000000010 0.000000454 0.000000048 17 6 0.000000009 0.000000352 0.000000005 18 6 -0.000000115 -0.000000169 0.000000129 19 6 -0.000000137 -0.000001854 -0.000000775 20 6 -0.000000194 -0.000000451 -0.000000286 21 6 -0.000000061 -0.000000610 -0.000000465 22 6 -0.000000082 -0.000001019 -0.000000546 23 6 -0.000000441 -0.000001241 -0.000000748 24 6 -0.000000524 -0.000001117 -0.000000930 25 6 -0.000000409 -0.000000742 -0.000000518 26 6 0.000000021 0.000000505 0.000000243 27 6 -0.000000169 0.000000336 -0.000000035 28 6 -0.000000322 0.000000505 0.000000176 29 6 -0.000000083 0.000000915 0.000000297 30 6 0.000000108 0.000001092 0.000000480 31 6 0.000000058 0.000000958 0.000000494 32 1 0.000001032 -0.000001135 0.000000094 33 1 0.000000947 0.000000173 0.000000680 34 1 -0.000000243 -0.000000191 0.000000043 35 1 -0.000000040 0.000000986 0.000000385 36 1 0.000000077 0.000000266 0.000000165 37 1 0.000000146 -0.000000423 -0.000000117 38 1 0.000000048 -0.000001164 -0.000000473 39 1 -0.000000608 -0.000001373 -0.000000938 40 1 -0.000000541 -0.000000636 -0.000000582 41 1 -0.000000352 0.000000064 -0.000000184 42 1 -0.000000160 0.000001033 0.000000378 43 1 0.000000181 0.000001394 0.000000736 44 1 0.000000650 0.000000480 0.000000532 45 1 0.000000528 0.000000087 0.000000418 46 1 -0.000000815 0.000000555 -0.000000243 47 1 -0.000000813 0.000001029 -0.000000014 48 1 -0.000000697 0.000001006 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000614 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 0.000000056 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= 7.55D-11 DEPred=-1.93D-11 R=-3.92D+00 Trust test=-3.92D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00266 0.00303 0.00399 0.00484 Eigenvalues --- 0.00802 0.00946 0.01212 0.01424 0.01628 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02165 0.02174 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02254 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02499 0.03114 0.04632 0.04641 Eigenvalues --- 0.04911 0.05109 0.05440 0.05539 0.05582 Eigenvalues --- 0.05730 0.06013 0.06593 0.06725 0.07107 Eigenvalues --- 0.07415 0.08541 0.08563 0.09867 0.12603 Eigenvalues --- 0.14979 0.15569 0.15820 0.15878 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16107 0.16179 0.16873 0.18462 Eigenvalues --- 0.18909 0.19299 0.20765 0.22010 0.22139 Eigenvalues --- 0.22361 0.22954 0.23051 0.23355 0.23858 Eigenvalues --- 0.23983 0.24596 0.24770 0.24853 0.24966 Eigenvalues --- 0.25075 0.25124 0.25812 0.26103 0.26641 Eigenvalues --- 0.27428 0.29308 0.29389 0.29502 0.31119 Eigenvalues --- 0.32472 0.33450 0.34443 0.34488 0.34522 Eigenvalues --- 0.34591 0.34690 0.34819 0.35302 0.35346 Eigenvalues --- 0.35414 0.35444 0.35472 0.35491 0.35598 Eigenvalues --- 0.35694 0.35962 0.36028 0.36372 0.36860 Eigenvalues --- 0.39745 0.40353 0.40929 0.41762 0.42338 Eigenvalues --- 0.42888 0.44197 0.45363 0.45750 0.46530 Eigenvalues --- 0.46744 0.46820 0.47482 0.47522 0.47933 Eigenvalues --- 0.48015 0.48320 0.49109 0.50829 0.51506 Eigenvalues --- 0.52286 0.53693 0.54136 0.56058 0.59247 Eigenvalues --- 0.63388 0.67589 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.42659206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88363592D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.164107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345250 -0.041472 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125529 10.941223 5.939045 7 7 0 2.681255 12.651177 4.565567 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199774 11.972321 10 6 0 3.039734 11.827516 5.584262 11 6 0 1.459743 12.231672 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369735 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681828 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362921 10.063668 22 6 0 0.820042 5.787066 10.912859 23 6 0 2.016329 5.273689 10.389926 24 6 0 2.265902 5.345647 9.012282 25 6 0 1.325480 5.920910 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709462 0.659614 29 6 0 0.339178 10.493158 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884504 6.084719 33 1 0 0.801765 12.632183 3.523106 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210873 8.979434 4.143983 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020643 6.776335 10.485673 38 1 0 0.630869 5.739814 11.979830 39 1 0 3.190849 4.948605 8.607836 40 1 0 1.513971 5.969746 7.105377 41 1 0 1.960997 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115173 6.146552 46 1 0 -0.490033 6.497020 3.635562 47 1 0 -2.265113 6.519457 3.637547 48 1 0 -1.371462 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852450 0.000000 6 N 5.938703 5.186189 6.195512 3.086656 1.350503 7 N 7.633017 5.326139 5.677852 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141446 9.011229 10.179128 10 C 7.218944 5.844667 6.183118 4.074176 2.083204 11 C 6.596110 4.018616 5.280945 3.827132 1.345686 12 C 4.088689 3.015389 5.833711 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927554 18 C 2.543225 6.358967 8.775471 4.072176 5.347672 19 C 8.188862 11.582970 12.242068 7.976607 9.179406 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734459 10.829020 6.071503 7.054116 22 C 6.073827 9.959775 11.624415 6.958441 7.964896 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316372 9.898638 5.606813 7.152395 25 C 4.981851 7.997037 8.962272 4.468945 6.128836 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823275 4.796612 3.125399 33 H 6.776994 3.412358 5.102637 4.320799 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746269 11.360535 6.574103 7.303890 38 H 6.770110 10.822113 12.673206 7.979466 8.812667 39 H 7.122447 9.755119 9.735514 5.795004 7.480536 40 H 4.926399 7.377038 7.952438 3.622012 5.632876 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444160 44 H 4.150747 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463543 4.388897 6.572888 3.945792 5.962633 48 H 4.611350 3.467522 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194541 11.289972 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975851 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945687 3.172180 10.364930 6.792626 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261236 10.413705 6.486658 1.163213 9.127057 20 C 5.643491 7.883096 2.462904 5.393121 6.869695 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207163 9.422983 5.089862 2.592214 8.191117 24 C 6.385527 8.562509 4.252122 3.510836 7.373246 25 C 5.552427 7.755034 2.871222 4.833495 6.672536 26 C 4.023511 4.382584 4.427013 11.345341 4.659427 27 C 4.397564 4.502680 5.181884 11.508995 4.787733 28 C 5.483259 5.080320 6.531368 12.821917 5.635109 29 C 6.175872 5.530409 7.208054 13.915190 6.306042 30 C 5.916241 5.428592 6.690524 13.790192 6.208602 31 C 4.909029 4.873723 5.365997 12.571949 5.434529 32 H 2.101061 2.151171 6.370671 9.683609 1.081944 33 H 3.232408 2.149318 6.169884 12.299719 3.147119 34 H 3.262195 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922175 9.124992 4.073550 5.635899 8.125572 38 H 8.110471 10.341292 5.835947 3.493214 9.152378 39 H 6.645963 8.713739 4.891963 3.494513 7.515601 40 H 5.142948 7.242562 2.525499 5.647372 6.241411 41 H 4.188999 4.576932 4.923689 10.699243 4.595897 42 H 7.123756 6.257274 8.281067 14.916154 7.131720 43 H 6.713177 6.094322 7.452677 14.704722 6.975817 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985386 2.990119 9.638207 6.683628 47 H 6.642789 7.932576 3.470414 10.546422 7.752844 48 H 6.086686 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394389 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386909 6.411888 6.528304 6.146294 6.769053 22 C 9.269065 7.492003 7.594889 7.344592 7.885184 23 C 9.275494 7.683390 7.628972 7.543355 7.934258 24 C 8.393238 6.839695 6.597878 6.599031 6.872929 25 C 7.414741 5.641207 5.342670 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601528 4.874302 5.925444 34 H 4.414308 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747479 5.877005 4.951738 5.671659 37 H 8.625738 6.564930 6.820660 6.312885 7.046770 38 H 10.104146 8.352754 8.556438 8.275302 8.863558 39 H 8.646155 7.296864 6.939010 7.074725 7.214807 40 H 6.869374 5.155173 4.627049 4.613647 4.791238 41 H 4.047392 3.828738 2.726234 3.862669 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956509 7.074044 8.928453 7.173714 33 H 5.731540 7.623335 7.225602 11.307138 8.092890 34 H 2.423351 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876278 44 H 3.379877 5.139679 5.008895 9.885334 6.130764 45 H 2.556636 3.927238 3.540243 8.132813 4.485812 46 H 2.766988 4.796141 4.187584 8.573773 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922403 6.712253 27 C 8.698110 9.605298 9.359047 8.136743 7.052746 28 C 10.081360 10.988517 10.717455 9.472965 8.413600 29 C 10.846728 11.853564 11.708561 10.518375 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131652 31 C 8.978969 10.109966 10.189791 9.146840 7.884967 32 H 7.949483 8.401460 8.133993 7.370546 6.859990 33 H 9.105765 10.072955 10.137841 9.239500 8.180901 34 H 5.103121 5.998756 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662786 7.388716 6.406045 42 H 11.923793 12.919524 12.745444 11.534550 10.415747 43 H 11.065129 12.224319 12.325075 11.274991 10.012239 44 H 7.095247 8.253985 8.567305 7.791126 6.554758 45 H 5.426152 6.526784 6.825711 6.107316 4.917486 46 H 6.440693 7.428282 7.307518 6.150606 4.920032 47 H 6.779500 7.936292 8.091805 7.127110 5.814752 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197627 7.207249 33 H 3.174617 3.708392 4.122275 4.110040 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340702 9.143848 10.514472 11.166419 10.527518 38 H 10.055658 10.629287 12.014874 12.850657 12.390294 39 H 8.144552 8.173860 9.455361 10.592946 10.578262 40 H 5.893370 6.117204 7.455054 8.467708 8.313710 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544437 5.215892 5.207856 37 H 9.150440 8.404841 9.278441 5.631464 6.818161 38 H 11.044714 9.156543 10.911010 7.022237 8.942658 39 H 9.441080 7.424496 9.518381 5.019111 8.084069 40 H 7.126767 6.495609 7.597893 2.752080 5.630501 41 H 3.369655 5.280513 4.270781 3.172618 4.523839 42 H 3.390749 7.978800 4.877121 6.933497 6.066687 43 H 2.136509 7.995334 4.120215 6.556890 4.579166 44 H 2.813195 5.156272 2.673723 3.644924 2.556435 45 H 4.109457 4.603102 3.785193 2.558545 3.022976 46 H 4.246883 7.426934 6.270695 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749567 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804028 10.085846 7.324227 5.425744 42 H 11.096140 12.249468 13.922000 11.567506 9.485536 43 H 9.734758 11.177374 13.144217 11.543575 9.235696 44 H 6.030576 7.107200 9.061258 8.306258 6.113488 45 H 4.832612 5.528745 7.345059 6.678531 4.606696 46 H 5.807060 6.876306 8.453200 6.377303 4.041493 47 H 5.372209 6.965021 8.865000 7.545785 5.158440 48 H 6.702997 8.111931 9.924023 8.087202 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904936 4.824723 48 H 3.557342 5.128181 4.538686 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658306250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000031 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000084 0.000000690 0.000000409 2 9 0.000000353 0.000001095 0.000000665 3 9 -0.000000425 0.000000317 -0.000000134 4 8 -0.000000091 -0.000000085 -0.000000127 5 7 0.000000626 -0.000000294 0.000000468 6 7 0.000000676 -0.000000512 0.000000157 7 7 0.000001285 -0.000000564 0.000000504 8 7 -0.000000091 0.000000060 -0.000000185 9 7 -0.000000413 -0.000002068 -0.000001155 10 6 0.000000943 -0.000000671 0.000000088 11 6 0.000000870 -0.000000180 0.000000483 12 6 0.000000556 0.000000253 0.000000334 13 6 -0.000000036 0.000000317 0.000000178 14 6 -0.000000186 0.000000598 0.000000154 15 6 -0.000000683 0.000000877 -0.000000007 16 6 -0.000000234 0.000000475 0.000000166 17 6 -0.000000111 0.000000317 0.000000081 18 6 -0.000000171 -0.000000023 -0.000000071 19 6 -0.000000425 -0.000001659 -0.000001028 20 6 -0.000000170 -0.000000481 -0.000000393 21 6 -0.000000052 -0.000000655 -0.000000245 22 6 -0.000000091 -0.000001073 -0.000000520 23 6 -0.000000235 -0.000001349 -0.000000729 24 6 -0.000000438 -0.000001135 -0.000000697 25 6 -0.000000401 -0.000000703 -0.000000590 26 6 -0.000000032 0.000000531 0.000000207 27 6 -0.000000213 0.000000318 0.000000043 28 6 -0.000000318 0.000000574 0.000000037 29 6 -0.000000093 0.000000884 0.000000336 30 6 0.000000073 0.000001083 0.000000590 31 6 0.000000076 0.000000930 0.000000436 32 1 0.000001005 -0.000001158 0.000000097 33 1 0.000000887 0.000000232 0.000000578 34 1 -0.000000163 -0.000000148 -0.000000140 35 1 -0.000000022 0.000000952 0.000000401 36 1 -0.000000002 0.000000290 0.000000122 37 1 0.000000135 -0.000000484 -0.000000113 38 1 0.000000011 -0.000001178 -0.000000508 39 1 -0.000000620 -0.000001322 -0.000000967 40 1 -0.000000498 -0.000000608 -0.000000569 41 1 -0.000000343 0.000000036 -0.000000161 42 1 -0.000000162 0.000001042 0.000000365 43 1 0.000000202 0.000001392 0.000000726 44 1 0.000000654 0.000000472 0.000000627 45 1 0.000000541 0.000000049 0.000000313 46 1 -0.000000784 0.000000536 -0.000000227 47 1 -0.000000783 0.000001044 -0.000000016 48 1 -0.000000691 0.000000987 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000037 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -7.55D-11 DEPred=-2.16D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00400 0.00507 Eigenvalues --- 0.00796 0.00943 0.01198 0.01430 0.01626 Eigenvalues --- 0.01797 0.01921 0.02043 0.02069 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02239 0.02253 0.02266 0.02301 0.02395 Eigenvalues --- 0.02485 0.02498 0.03111 0.04628 0.04641 Eigenvalues --- 0.04887 0.05105 0.05448 0.05538 0.05581 Eigenvalues --- 0.05756 0.06002 0.06575 0.06725 0.07113 Eigenvalues --- 0.07417 0.08534 0.08568 0.09860 0.12603 Eigenvalues --- 0.14971 0.15561 0.15808 0.15877 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16107 0.16182 0.16881 0.18425 Eigenvalues --- 0.18879 0.19309 0.20690 0.22004 0.22090 Eigenvalues --- 0.22336 0.22952 0.23025 0.23364 0.23861 Eigenvalues --- 0.23983 0.24594 0.24766 0.24848 0.24969 Eigenvalues --- 0.25074 0.25128 0.25816 0.26111 0.26633 Eigenvalues --- 0.27419 0.29327 0.29399 0.29505 0.31128 Eigenvalues --- 0.32460 0.33462 0.34432 0.34482 0.34520 Eigenvalues --- 0.34582 0.34690 0.34817 0.35296 0.35343 Eigenvalues --- 0.35414 0.35444 0.35472 0.35491 0.35594 Eigenvalues --- 0.35692 0.35962 0.36044 0.36369 0.36860 Eigenvalues --- 0.39741 0.40337 0.40885 0.41759 0.42337 Eigenvalues --- 0.42872 0.44175 0.45362 0.45717 0.46531 Eigenvalues --- 0.46720 0.46818 0.47494 0.47515 0.47923 Eigenvalues --- 0.48006 0.48335 0.49097 0.50824 0.51452 Eigenvalues --- 0.52231 0.53683 0.54129 0.56076 0.59238 Eigenvalues --- 0.63438 0.67555 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.49004696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89996050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13853 D37 0.97598 0.00000 0.00000 -0.00001 -0.00001 0.97598 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11579 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02638 -0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 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0.00001 0.00001 -1.76927 D66 1.34383 -0.00000 0.00000 0.00001 0.00001 1.34384 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00003 0.00003 2.86931 D74 -0.27340 0.00000 0.00000 0.00003 0.00003 -0.27337 D75 -0.28807 0.00000 0.00000 0.00003 0.00003 -0.28803 D76 2.85244 0.00000 0.00000 0.00003 0.00003 2.85247 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.097502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391331 9.345237 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941221 5.939061 7 7 0 2.681283 12.651149 4.565563 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766283 4.199790 11.972320 10 6 0 3.039742 11.827500 5.584275 11 6 0 1.459770 12.231652 4.281603 12 6 0 -0.109699 10.439044 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119391 3.455923 16 6 0 -1.475308 7.895681 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110580 6.362884 10.063664 22 6 0 0.820026 5.787033 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265924 5.345694 9.012287 25 6 0 1.325499 5.920953 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709454 0.659611 29 6 0 0.339172 10.493152 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884485 6.084742 33 1 0 0.801805 12.632159 3.523081 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070018 8.960872 37 1 0 -1.020677 6.776264 10.485666 38 1 0 0.630839 5.739750 11.979821 39 1 0 3.190886 4.948685 8.607844 40 1 0 1.514004 5.969818 7.105386 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462293 10.806134 -0.986515 43 1 0 -1.565891 11.471805 0.357049 44 1 0 -0.941704 11.087870 4.836170 45 1 0 -0.251744 10.115181 6.146550 46 1 0 -0.490045 6.497025 3.635562 47 1 0 -2.265124 6.519467 3.637552 48 1 0 -1.371475 7.427378 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884225 5.610093 2.852444 0.000000 6 N 5.938702 5.186195 6.195535 3.086660 1.350503 7 N 7.633027 5.326151 5.677847 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699490 13.141440 9.011226 10.179113 10 C 7.218946 5.844676 6.183135 4.074170 2.083204 11 C 6.596125 4.018626 5.280930 3.827114 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775469 4.072177 5.347671 19 C 8.188863 11.582969 12.242063 7.976604 9.179393 20 C 3.982864 7.642706 9.471928 4.748865 6.060384 21 C 4.699270 8.734473 10.829028 6.071515 7.054139 22 C 6.073827 9.959787 11.624422 6.958450 7.964913 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316361 9.898622 5.606798 7.152358 25 C 4.981853 7.997026 8.962256 4.468927 6.128797 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919652 6.823301 4.796609 3.125399 33 H 6.777016 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746295 11.360553 6.574125 7.303938 38 H 6.770109 10.822132 12.673219 7.979482 8.812699 39 H 7.122449 9.755100 9.735487 5.794978 7.480477 40 H 4.926403 7.377016 7.952409 3.621976 5.632810 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150766 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189939 47 H 3.463533 4.388896 6.572885 3.945793 5.962632 48 H 4.611345 3.467518 4.882060 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194520 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975817 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434926 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172183 10.364935 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261215 10.413675 6.486658 1.163213 9.127026 20 C 5.643479 7.883084 2.462904 5.393121 6.869678 21 C 6.555431 8.807149 3.732662 4.832392 7.736373 22 C 7.280701 9.532495 4.877859 3.510305 8.355126 23 C 7.207145 9.422958 5.089863 2.592214 8.191090 24 C 6.385479 8.562449 4.252120 3.510836 7.373185 25 C 5.552378 7.754978 2.871218 4.833496 6.672478 26 C 4.023524 4.382583 4.427012 11.345338 4.659437 27 C 4.397583 4.502674 5.181883 11.508991 4.787745 28 C 5.483279 5.080319 6.531367 12.821913 5.635125 29 C 6.175890 5.530414 7.208053 13.915186 6.306060 30 C 5.916256 5.428602 6.690524 13.790190 6.208619 31 C 4.909041 4.873731 5.365997 12.571947 5.434542 32 H 2.101061 2.151171 6.370654 9.683567 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262193 5.057381 1.907184 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144498 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922216 9.125043 4.073557 5.635898 8.125616 38 H 8.110497 10.341323 5.835951 3.493214 9.152405 39 H 6.645892 8.713649 4.891959 3.494514 7.515511 40 H 5.142870 7.242473 2.525492 5.647371 6.241321 41 H 4.189017 4.576920 4.923686 10.699238 4.595905 42 H 7.123776 6.257281 8.281066 14.916150 7.131740 43 H 6.713190 6.094336 7.452678 14.704720 6.975834 44 H 3.262785 3.955136 4.085947 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985375 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752842 48 H 6.086694 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789573 4.817716 3.915581 4.672531 18 C 6.681097 4.387804 4.270113 3.670762 4.346680 19 C 10.394369 8.972017 8.927986 8.919926 9.263364 20 C 7.400315 5.369022 5.282777 4.933532 5.478278 21 C 8.386933 6.411914 6.528318 6.146298 6.769050 22 C 9.269082 7.492024 7.594900 7.344596 7.885182 23 C 9.275478 7.683390 7.628971 7.543356 7.934261 24 C 8.393191 6.839676 6.597865 6.599029 6.872937 25 C 7.414696 5.641185 5.342655 5.237057 5.562505 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747490 5.877008 4.951738 5.671654 37 H 8.625791 6.564975 6.820684 6.312893 7.046763 38 H 10.104181 8.352785 8.556455 8.275307 8.863553 39 H 8.646082 7.296829 6.938987 7.074720 7.214819 40 H 6.869298 5.155130 4.627019 4.613640 4.791254 41 H 4.047372 3.828738 2.726234 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176501 6.056706 43 H 5.013393 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956502 7.074029 8.928413 7.173692 33 H 5.731543 7.623353 7.225607 11.307122 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787498 8.671945 13.627233 9.876280 44 H 3.379886 5.139696 5.008907 9.885336 6.130773 45 H 2.556637 3.927249 3.540251 8.132815 4.485818 46 H 2.766988 4.796136 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435866 5.582050 48 H 3.436362 5.706846 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031113 7.922389 6.712239 27 C 8.698121 9.605306 9.359044 8.136728 7.052730 28 C 10.081370 10.988525 10.717452 9.472950 8.413585 29 C 10.846739 11.853573 11.708559 10.518361 9.377562 30 C 10.332330 11.439321 11.457320 10.361675 9.131640 31 C 8.978982 10.109977 10.189790 9.146828 7.884954 32 H 7.949493 8.401462 8.133958 7.370476 6.859925 33 H 9.105793 10.072975 10.137829 9.239458 8.180860 34 H 5.103132 5.998764 5.846268 4.729817 3.535620 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923804 12.919533 12.745441 11.534536 10.415734 43 H 11.065142 12.224330 12.325075 11.274980 10.012227 44 H 7.095277 8.254009 8.567309 7.791111 6.554742 45 H 5.426181 6.526807 6.825714 6.107299 4.917466 46 H 6.440689 7.428281 7.307523 6.150617 4.920044 47 H 6.779490 7.936285 8.091809 7.127125 5.814767 48 H 7.831951 8.934989 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616180 6.435982 7.197651 7.207269 33 H 3.174599 3.708360 4.122243 4.110017 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340725 9.143869 10.514493 11.166441 10.527541 38 H 10.055674 10.629302 12.014888 12.850673 12.390311 39 H 8.144529 8.173834 9.455335 10.592922 10.578240 40 H 5.893342 6.117174 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007319 4.726405 5.637005 5.956926 5.402373 48 H 2.666398 3.192201 3.926323 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761239 8.544460 5.215893 5.207856 37 H 9.150465 8.404880 9.278499 5.631484 6.818171 38 H 11.044731 9.156565 10.911048 7.022251 8.942663 39 H 9.441058 7.424395 9.518314 5.019089 8.084062 40 H 7.126742 6.495512 7.597824 2.752044 5.630494 41 H 3.369655 5.280528 4.270747 3.172617 4.523839 42 H 3.390749 7.978827 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426933 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839895 3.874001 2.512152 48 H 3.062201 7.887414 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324200 5.425711 42 H 11.096141 12.249489 13.922015 11.567482 9.485511 43 H 9.734763 11.177399 13.144234 11.543554 9.235674 44 H 6.030595 7.107250 9.061293 8.306228 6.113453 45 H 4.832623 5.528794 7.345094 6.678500 4.606655 46 H 5.807054 6.876298 8.453195 6.377319 4.041515 47 H 5.372200 6.965002 8.864988 7.545807 5.158469 48 H 6.702992 8.111928 9.924021 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904940 4.824721 48 H 3.557341 5.128177 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660764337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2571. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2571. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2209 1117. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000069 0.000000744 0.000000303 2 9 0.000000313 0.000001100 0.000000663 3 9 -0.000000455 0.000000344 -0.000000135 4 8 -0.000000161 -0.000000029 -0.000000211 5 7 0.000000816 0.000000006 0.000000258 6 7 0.000000817 -0.000000663 0.000000248 7 7 0.000000876 -0.000000466 0.000000221 8 7 -0.000000303 0.000000075 -0.000000039 9 7 -0.000000433 -0.000002055 -0.000001171 10 6 0.000000901 -0.000000940 0.000000329 11 6 0.000000870 -0.000000100 0.000000512 12 6 0.000000526 0.000000084 0.000000360 13 6 0.000000105 0.000000432 0.000000146 14 6 -0.000000191 0.000000604 0.000000202 15 6 -0.000000636 0.000000799 -0.000000015 16 6 -0.000000052 0.000000442 0.000000103 17 6 0.000000041 0.000000310 0.000000055 18 6 -0.000000086 -0.000000112 -0.000000033 19 6 -0.000000270 -0.000001775 -0.000000893 20 6 -0.000000205 -0.000000452 -0.000000313 21 6 -0.000000022 -0.000000633 -0.000000387 22 6 -0.000000073 -0.000001030 -0.000000532 23 6 -0.000000395 -0.000001256 -0.000000768 24 6 -0.000000506 -0.000001130 -0.000000854 25 6 -0.000000394 -0.000000755 -0.000000514 26 6 0.000000010 0.000000514 0.000000227 27 6 -0.000000209 0.000000343 0.000000006 28 6 -0.000000280 0.000000503 0.000000136 29 6 -0.000000108 0.000000916 0.000000301 30 6 0.000000078 0.000001100 0.000000514 31 6 0.000000099 0.000000928 0.000000492 32 1 0.000001076 -0.000001128 0.000000115 33 1 0.000000970 0.000000175 0.000000682 34 1 -0.000000208 -0.000000160 -0.000000066 35 1 -0.000000040 0.000000964 0.000000390 36 1 0.000000041 0.000000272 0.000000170 37 1 0.000000130 -0.000000433 -0.000000117 38 1 0.000000040 -0.000001169 -0.000000496 39 1 -0.000000622 -0.000001354 -0.000000942 40 1 -0.000000531 -0.000000625 -0.000000574 41 1 -0.000000351 0.000000060 -0.000000187 42 1 -0.000000159 0.000001038 0.000000366 43 1 0.000000189 0.000001393 0.000000731 44 1 0.000000651 0.000000463 0.000000560 45 1 0.000000529 0.000000075 0.000000369 46 1 -0.000000815 0.000000550 -0.000000241 47 1 -0.000000808 0.000001033 -0.000000012 48 1 -0.000000697 0.000000998 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 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 0.000000184 RMS 0.000000036 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= 2.64D-11 DEPred=-1.10D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00486 Eigenvalues --- 0.00801 0.00946 0.01212 0.01425 0.01627 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02165 0.02174 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02254 0.02266 0.02301 0.02397 Eigenvalues --- 0.02485 0.02499 0.03114 0.04633 0.04641 Eigenvalues --- 0.04909 0.05108 0.05441 0.05539 0.05582 Eigenvalues --- 0.05734 0.06014 0.06592 0.06724 0.07109 Eigenvalues --- 0.07417 0.08540 0.08566 0.09869 0.12604 Eigenvalues --- 0.14981 0.15568 0.15819 0.15881 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16108 0.16181 0.16875 0.18469 Eigenvalues --- 0.18914 0.19302 0.20739 0.22010 0.22134 Eigenvalues --- 0.22363 0.22955 0.23052 0.23354 0.23855 Eigenvalues --- 0.23982 0.24592 0.24771 0.24852 0.24967 Eigenvalues --- 0.25074 0.25125 0.25813 0.26110 0.26638 Eigenvalues --- 0.27427 0.29323 0.29387 0.29504 0.31122 Eigenvalues --- 0.32464 0.33455 0.34443 0.34489 0.34522 Eigenvalues --- 0.34592 0.34689 0.34818 0.35303 0.35347 Eigenvalues --- 0.35414 0.35444 0.35473 0.35491 0.35599 Eigenvalues --- 0.35694 0.35961 0.36030 0.36366 0.36869 Eigenvalues --- 0.39745 0.40360 0.40928 0.41763 0.42338 Eigenvalues --- 0.42886 0.44196 0.45364 0.45753 0.46525 Eigenvalues --- 0.46750 0.46821 0.47489 0.47528 0.47931 Eigenvalues --- 0.48017 0.48323 0.49104 0.50823 0.51492 Eigenvalues --- 0.52269 0.53688 0.54131 0.56063 0.59256 Eigenvalues --- 0.63421 0.67582 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.21034335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88727156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.047908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681258 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584264 11 6 0 1.459745 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084722 33 1 0 0.801769 12.632181 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070026 8.960874 37 1 0 -1.020646 6.776328 10.485672 38 1 0 0.630866 5.739808 11.979829 39 1 0 3.190852 4.948612 8.607836 40 1 0 1.513974 5.969753 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497021 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852449 0.000000 6 N 5.938702 5.186190 6.195515 3.086656 1.350503 7 N 7.633017 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141445 9.011229 10.179126 10 C 7.218943 5.844668 6.183120 4.074175 2.083204 11 C 6.596111 4.018617 5.280944 3.827130 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597494 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188862 11.582969 12.242067 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071504 7.054118 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012195 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823277 4.796611 3.125399 33 H 6.776996 3.412359 5.102633 4.320797 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746271 11.360536 6.574105 7.303895 38 H 6.770110 10.822115 12.673207 7.979467 8.812670 39 H 7.122447 9.755117 9.735511 5.795001 7.480530 40 H 4.926400 7.377036 7.952435 3.622009 5.632870 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150749 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191114 24 C 6.385522 8.562503 4.252122 3.510836 7.373240 25 C 5.552422 7.755028 2.871222 4.833495 6.672531 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821916 5.635110 29 C 6.175874 5.530409 7.208054 13.915189 6.306043 30 C 5.916242 5.428593 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365997 12.571949 5.434531 32 H 2.101061 2.151171 6.370669 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410047 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717423 8.207882 37 H 6.922179 9.124996 4.073551 5.635899 8.125575 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645956 8.713730 4.891963 3.494513 7.515592 40 H 5.142941 7.242554 2.525498 5.647372 6.241403 41 H 4.189001 4.576931 4.923688 10.699243 4.595897 42 H 7.123758 6.257275 8.281067 14.916153 7.131722 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638207 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386911 6.411891 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393234 6.839694 6.597876 6.599031 6.872929 25 C 7.414736 5.641205 5.342668 5.237060 5.562497 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414306 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747480 5.877005 4.951738 5.671659 37 H 8.625743 6.564934 6.820662 6.312886 7.046769 38 H 10.104149 8.352757 8.556439 8.275302 8.863557 39 H 8.646148 7.296860 6.939008 7.074724 7.214808 40 H 6.869367 5.155169 4.627046 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928448 7.173712 33 H 5.731540 7.623337 7.225602 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139680 5.008896 9.885335 6.130765 45 H 2.556636 3.927238 3.540244 8.132814 4.485812 46 H 2.766988 4.796140 4.187584 8.573773 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582049 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518373 9.377574 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133989 7.370539 6.859984 33 H 9.105767 10.072957 10.137840 9.239496 8.180897 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388714 6.406044 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012238 44 H 7.095250 8.253987 8.567306 7.791125 6.554756 45 H 5.426155 6.526786 6.825711 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127111 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197629 7.207251 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143849 10.514474 11.166421 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390295 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893367 6.117202 7.455051 8.467705 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637008 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544439 5.215891 5.207856 37 H 9.150442 8.404844 9.278447 5.631466 6.818162 38 H 11.044715 9.156544 10.911013 7.022238 8.942658 39 H 9.441078 7.424487 9.518375 5.019109 8.084068 40 H 7.126765 6.495599 7.597887 2.752077 5.630501 41 H 3.369655 5.280514 4.270778 3.172618 4.523839 42 H 3.390749 7.978803 4.877119 6.933497 6.066687 43 H 2.136509 7.995336 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426933 6.270694 2.645808 3.063032 47 H 4.426062 8.601741 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085847 7.324224 5.425741 42 H 11.096140 12.249470 13.922001 11.567504 9.485533 43 H 9.734758 11.177377 13.144218 11.543573 9.235694 44 H 6.030577 7.107205 9.061261 8.306255 6.113485 45 H 4.832612 5.528749 7.345062 6.678528 4.606693 46 H 5.807059 6.876305 8.453199 6.377304 4.041495 47 H 5.372209 6.965019 8.864999 7.545786 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658773677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000028 0.000000705 0.000000377 2 9 0.000000341 0.000001102 0.000000667 3 9 -0.000000433 0.000000320 -0.000000131 4 8 -0.000000120 -0.000000071 -0.000000113 5 7 0.000000676 -0.000000286 0.000000474 6 7 0.000000648 -0.000000479 0.000000097 7 7 0.000001268 -0.000000497 0.000000438 8 7 -0.000000167 0.000000065 -0.000000123 9 7 -0.000000470 -0.000002030 -0.000001206 10 6 0.000000938 -0.000000760 0.000000180 11 6 0.000000854 -0.000000223 0.000000511 12 6 0.000000564 0.000000245 0.000000358 13 6 -0.000000013 0.000000331 0.000000175 14 6 -0.000000192 0.000000630 0.000000150 15 6 -0.000000665 0.000000856 -0.000000014 16 6 -0.000000142 0.000000449 0.000000173 17 6 -0.000000065 0.000000288 0.000000119 18 6 -0.000000136 -0.000000013 -0.000000146 19 6 -0.000000143 -0.000001842 -0.000000775 20 6 -0.000000184 -0.000000487 -0.000000356 21 6 -0.000000056 -0.000000642 -0.000000313 22 6 -0.000000246 -0.000001003 -0.000000468 23 6 -0.000000344 -0.000001279 -0.000000815 24 6 -0.000000422 -0.000001119 -0.000000889 25 6 -0.000000453 -0.000000685 -0.000000586 26 6 -0.000000033 0.000000525 0.000000215 27 6 -0.000000225 0.000000325 0.000000043 28 6 -0.000000298 0.000000557 0.000000048 29 6 -0.000000107 0.000000893 0.000000331 30 6 0.000000069 0.000001088 0.000000576 31 6 0.000000099 0.000000919 0.000000446 32 1 0.000001015 -0.000001143 0.000000090 33 1 0.000000898 0.000000226 0.000000575 34 1 -0.000000159 -0.000000147 -0.000000155 35 1 -0.000000030 0.000000947 0.000000399 36 1 0.000000006 0.000000291 0.000000121 37 1 0.000000140 -0.000000493 -0.000000116 38 1 0.000000026 -0.000001200 -0.000000479 39 1 -0.000000584 -0.000001328 -0.000000950 40 1 -0.000000495 -0.000000598 -0.000000555 41 1 -0.000000337 0.000000037 -0.000000169 42 1 -0.000000161 0.000001041 0.000000365 43 1 0.000000203 0.000001392 0.000000727 44 1 0.000000648 0.000000472 0.000000615 45 1 0.000000537 0.000000050 0.000000309 46 1 -0.000000794 0.000000538 -0.000000229 47 1 -0.000000792 0.000001042 -0.000000012 48 1 -0.000000693 0.000000990 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000044 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= -2.14D-11 DEPred=-9.05D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00518 Eigenvalues --- 0.00795 0.00941 0.01191 0.01432 0.01626 Eigenvalues --- 0.01797 0.01922 0.02042 0.02069 0.02081 Eigenvalues --- 0.02129 0.02140 0.02165 0.02174 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02240 0.02253 0.02266 0.02301 0.02395 Eigenvalues --- 0.02485 0.02498 0.03109 0.04627 0.04642 Eigenvalues --- 0.04878 0.05107 0.05450 0.05539 0.05580 Eigenvalues --- 0.05765 0.05997 0.06567 0.06724 0.07117 Eigenvalues --- 0.07418 0.08535 0.08570 0.09856 0.12609 Eigenvalues --- 0.14992 0.15556 0.15813 0.15881 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16107 0.16186 0.16883 0.18407 Eigenvalues --- 0.18882 0.19307 0.20708 0.21999 0.22074 Eigenvalues --- 0.22317 0.22953 0.23023 0.23367 0.23860 Eigenvalues --- 0.23980 0.24584 0.24768 0.24849 0.24968 Eigenvalues --- 0.25074 0.25128 0.25818 0.26113 0.26638 Eigenvalues --- 0.27423 0.29337 0.29396 0.29507 0.31129 Eigenvalues --- 0.32457 0.33462 0.34430 0.34480 0.34519 Eigenvalues --- 0.34576 0.34690 0.34817 0.35299 0.35343 Eigenvalues --- 0.35414 0.35444 0.35473 0.35491 0.35596 Eigenvalues --- 0.35692 0.35962 0.36043 0.36362 0.36876 Eigenvalues --- 0.39739 0.40350 0.40990 0.41776 0.42331 Eigenvalues --- 0.42871 0.44165 0.45364 0.45631 0.46513 Eigenvalues --- 0.46727 0.46818 0.47500 0.47522 0.47925 Eigenvalues --- 0.48010 0.48333 0.49083 0.50817 0.51434 Eigenvalues --- 0.52220 0.53678 0.54124 0.56075 0.59244 Eigenvalues --- 0.63466 0.67556 1.25972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.00360549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89915806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 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 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.784723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391326 9.345231 -0.041480 4 8 0 1.083779 8.428254 4.480559 5 7 0 1.110907 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939065 7 7 0 2.681293 12.651140 4.565561 8 7 0 -0.489327 7.380108 6.492310 9 7 0 3.766285 4.199793 11.972321 10 6 0 3.039745 11.827496 5.584279 11 6 0 1.459779 12.231646 4.281599 12 6 0 -0.109698 10.439046 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344519 4.379680 15 6 0 -1.369749 7.119394 3.455925 16 6 0 -1.475308 7.895683 5.810245 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981168 4.681844 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110587 6.362870 10.063662 22 6 0 0.820019 5.787019 10.912853 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265932 5.345711 9.012289 25 6 0 1.325506 5.920969 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974628 28 6 0 1.303019 9.709450 0.659609 29 6 0 0.339169 10.493149 0.044163 30 6 0 -0.779369 10.860556 0.785694 31 6 0 -0.891915 10.436118 2.099970 32 1 0 3.997286 11.884480 6.084749 33 1 0 0.801818 12.632151 3.523072 34 1 0 0.898478 7.980581 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070015 8.960871 37 1 0 -1.020690 6.776237 10.485664 38 1 0 0.630827 5.739725 11.979818 39 1 0 3.190900 4.948713 8.607848 40 1 0 1.514017 5.969845 7.105390 41 1 0 1.960985 8.672029 2.421734 42 1 0 0.462289 10.806130 -0.986517 43 1 0 -1.565892 11.471805 0.357049 44 1 0 -0.941701 11.087875 4.836168 45 1 0 -0.251744 10.115185 6.146549 46 1 0 -0.490048 6.497027 3.635563 47 1 0 -2.265128 6.519470 3.637555 48 1 0 -1.371479 7.427380 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610095 2.852442 0.000000 6 N 5.938702 5.186196 6.195543 3.086661 1.350503 7 N 7.633031 5.326155 5.677847 4.515755 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384988 9 N 9.349224 12.699491 13.141440 9.011227 10.179111 10 C 7.218947 5.844679 6.183142 4.074168 2.083204 11 C 6.596130 4.018629 5.280926 3.827107 1.345686 12 C 4.088704 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715537 3.808649 5.597488 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347672 19 C 8.188864 11.582970 12.242063 7.976605 9.179391 20 C 3.982864 7.642707 9.471928 4.748866 6.060384 21 C 4.699270 8.734479 10.829032 6.071521 7.054149 22 C 6.073826 9.959792 11.624426 6.958455 7.964921 23 C 6.764675 10.225738 11.204116 6.763245 8.012184 24 C 6.297187 9.316358 9.898617 5.606794 7.152346 25 C 4.981854 7.997023 8.962251 4.468922 6.128785 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595402 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919655 6.823312 4.796609 3.125399 33 H 6.777024 3.412372 5.102589 4.320768 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249759 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605956 6.040883 6.851086 37 H 4.423456 8.746305 11.360561 6.574134 7.303957 38 H 6.770108 10.822139 12.673225 7.979489 8.812713 39 H 7.122450 9.755094 9.735479 5.794970 7.480457 40 H 4.926405 7.377009 7.952399 3.621964 5.632787 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125373 43 H 7.374191 2.555517 4.510069 5.769515 5.444170 44 H 4.150773 2.316428 6.159329 3.361936 2.072206 45 H 3.497302 3.846043 6.772765 2.721191 2.044554 46 H 4.208510 4.651708 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572883 3.945794 5.962631 48 H 4.611343 3.467518 4.882058 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194516 11.289932 7.632507 0.000000 10 C 1.321801 1.358184 5.749620 9.975810 0.000000 11 C 2.203544 1.322387 5.676590 11.356841 2.087248 12 C 2.434925 3.603325 3.376465 10.049173 3.473873 13 C 3.297992 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743630 6.945679 3.172183 10.364937 6.792625 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044455 2.306737 7.760533 7.354309 18 C 5.252826 7.378639 1.378670 6.862468 6.560366 19 C 8.261212 10.413668 6.486659 1.163213 9.127019 20 C 5.643476 7.883081 2.462904 5.393122 6.869674 21 C 6.555439 8.807159 3.732663 4.832392 7.736381 22 C 7.280707 9.532502 4.877860 3.510305 8.355132 23 C 7.207141 9.422952 5.089863 2.592214 8.191084 24 C 6.385464 8.562430 4.252119 3.510837 7.373166 25 C 5.552362 7.754959 2.871217 4.833496 6.672459 26 C 4.023529 4.382583 4.427012 11.345339 4.659440 27 C 4.397589 4.502674 5.181882 11.508991 4.787750 28 C 5.483287 5.080320 6.531366 12.821913 5.635132 29 C 6.175897 5.530417 7.208053 13.915186 6.306067 30 C 5.916261 5.428606 6.690524 13.790191 6.208624 31 C 4.909044 4.873734 5.365997 12.571948 5.434546 32 H 2.101061 2.151171 6.370650 9.683557 1.081944 33 H 3.232408 2.149318 6.169877 12.299696 3.147119 34 H 3.262192 5.057375 1.907183 8.163213 4.410034 35 H 5.086770 6.131263 3.322081 10.947800 6.144498 36 H 6.908764 8.932605 3.350793 7.717428 8.207883 37 H 6.922233 9.125063 4.073559 5.635898 8.125634 38 H 8.110510 10.341338 5.835953 3.493214 9.152418 39 H 6.645869 8.713619 4.891957 3.494514 7.515482 40 H 5.142843 7.242443 2.525489 5.647372 6.241290 41 H 4.189025 4.576917 4.923685 10.699239 4.595910 42 H 7.123783 6.257285 8.281066 14.916151 7.131747 43 H 6.713194 6.094341 7.452678 14.704721 6.975840 44 H 3.262784 3.955138 4.085949 10.978865 4.118085 45 H 2.525230 4.187278 2.767064 9.223667 3.752607 46 H 5.647849 6.985371 2.990123 9.638215 6.683624 47 H 6.642790 7.932569 3.470417 10.546429 7.752841 48 H 6.086696 6.954836 4.179220 11.326925 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789578 4.817717 3.915581 4.672529 18 C 6.681098 4.387807 4.270114 3.670762 4.346679 19 C 10.394365 8.972019 8.927987 8.919927 9.263366 20 C 7.400315 5.369024 5.282778 4.933533 5.478278 21 C 8.386944 6.411924 6.528323 6.146300 6.769048 22 C 9.269090 7.492032 7.594904 7.344597 7.885181 23 C 9.275474 7.683392 7.628972 7.543356 7.934262 24 C 8.393177 6.839670 6.597861 6.599028 6.872940 25 C 7.414681 5.641178 5.342650 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534615 3.622772 3.664300 28 C 4.416430 4.729812 3.809708 4.770106 4.655262 29 C 4.715294 5.090118 4.354551 5.125931 5.093402 30 C 4.372073 4.400200 3.851722 4.424443 4.634110 31 C 3.676124 3.114036 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601511 4.874298 5.925428 34 H 4.414287 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131698 5.747495 5.877010 4.951737 5.671651 37 H 8.625812 6.564992 6.820694 6.312896 7.046760 38 H 10.104196 8.352798 8.556462 8.275309 8.863551 39 H 8.646058 7.296817 6.938980 7.074718 7.214823 40 H 6.869271 5.155114 4.627008 4.613638 4.791259 41 H 4.047367 3.828739 2.726234 3.862666 3.817593 42 H 5.547984 6.138420 5.438442 6.176501 6.056705 43 H 5.013396 5.081064 4.701136 5.099707 5.346493 44 H 2.717143 1.091095 2.189656 2.811257 4.223404 45 H 3.299509 1.091278 2.177370 2.732912 4.179014 46 H 6.091391 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519517 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907193 9.546559 30 C 5.875451 8.224462 7.967938 12.730874 9.097430 31 C 4.534347 6.862833 6.616153 11.491682 7.770012 32 H 6.777547 7.956500 7.074025 8.928404 7.173686 33 H 5.731544 7.623360 7.225609 11.307119 8.092889 34 H 2.423350 4.173125 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888029 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521826 8.787500 8.671945 13.627234 9.876281 44 H 3.379889 5.139703 5.008911 9.885339 6.130776 45 H 2.556638 3.927253 3.540254 8.132818 4.485821 46 H 2.766988 4.796134 4.187583 8.573781 5.083939 47 H 2.690420 4.482088 4.395356 9.435867 5.582049 48 H 3.436362 5.706844 5.403190 10.241514 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031113 7.922385 6.712234 27 C 8.698125 9.605310 9.359044 8.136723 7.052725 28 C 10.081374 10.988529 10.717452 9.472945 8.413581 29 C 10.846744 11.853577 11.708559 10.518357 9.377558 30 C 10.332335 11.439325 11.457320 10.361672 9.131636 31 C 8.978987 10.109982 10.189791 9.146824 7.884950 32 H 7.949500 8.401466 8.133949 7.370454 6.859904 33 H 9.105805 10.072984 10.137827 9.239445 8.180847 34 H 5.103137 5.998768 5.846268 4.729814 3.535614 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252794 5.275714 5.289011 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040143 8.662782 7.388694 6.406023 42 H 11.923808 12.919537 12.745442 11.534532 10.415729 43 H 11.065147 12.224335 12.325076 11.274976 10.012223 44 H 7.095288 8.254018 8.567312 7.791106 6.554737 45 H 5.426193 6.526817 6.825717 6.107294 4.917459 46 H 6.440687 7.428279 7.307524 6.150621 4.920048 47 H 6.779486 7.936282 8.091809 7.127130 5.814772 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627580 5.616187 6.435991 7.197660 7.207277 33 H 3.174592 3.708350 4.122233 4.110010 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340734 9.143877 10.514501 11.166450 10.527550 38 H 10.055681 10.629309 12.014895 12.850680 12.390318 39 H 8.144521 8.173826 9.455327 10.592915 10.578233 40 H 5.893332 6.117164 7.455016 8.467673 8.313678 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653409 4.731919 5.436428 5.219755 47 H 4.007319 4.726404 5.637004 5.956925 5.402372 48 H 2.666398 3.192200 3.926322 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471515 0.000000 33 H 3.117132 4.163198 0.000000 34 H 4.434949 5.041089 4.991165 0.000000 35 H 2.835414 7.123697 4.775366 3.474569 0.000000 36 H 7.861000 8.761238 8.544468 5.215894 5.207856 37 H 9.150474 8.404897 9.278521 5.631492 6.818174 38 H 11.044738 9.156577 10.911064 7.022257 8.942665 39 H 9.441052 7.424362 9.518291 5.019082 8.084060 40 H 7.126734 6.495479 7.597799 2.752031 5.630491 41 H 3.369655 5.280535 4.270735 3.172617 4.523838 42 H 3.390749 7.978838 4.877092 6.933497 6.066688 43 H 2.136509 7.995362 4.120213 6.556890 4.579169 44 H 2.813192 5.156271 2.673737 3.644926 2.556440 45 H 4.109455 4.603095 3.785201 2.558548 3.022969 46 H 4.246878 7.426933 6.270671 2.645812 3.063032 47 H 4.426060 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749548 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804055 10.085866 7.324191 5.425700 42 H 11.096142 12.249498 13.922022 11.567475 9.485502 43 H 9.734764 11.177408 13.144241 11.543547 9.235666 44 H 6.030601 7.107268 9.061307 8.306218 6.113440 45 H 4.832628 5.528813 7.345108 6.678489 4.606640 46 H 5.807052 6.876294 8.453192 6.377325 4.041522 47 H 5.372196 6.964995 8.864982 7.545815 5.158479 48 H 6.702990 8.111926 9.924019 8.087216 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996185 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494506 6.390535 6.054297 4.766689 4.410545 47 H 4.896096 6.869956 5.981327 4.904942 4.824721 48 H 3.557340 5.128176 4.538682 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660539014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000028 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000718 0.000000331 2 9 0.000000301 0.000001098 0.000000665 3 9 -0.000000459 0.000000352 -0.000000139 4 8 -0.000000114 -0.000000044 -0.000000312 5 7 0.000000673 0.000000003 0.000000187 6 7 0.000000964 -0.000000688 0.000000364 7 7 0.000000844 -0.000000562 0.000000271 8 7 -0.000000322 0.000000102 -0.000000125 9 7 -0.000000439 -0.000002051 -0.000001178 10 6 0.000000890 -0.000000870 0.000000248 11 6 0.000000984 0.000000004 0.000000537 12 6 0.000000495 -0.000000007 0.000000336 13 6 0.000000119 0.000000493 0.000000138 14 6 -0.000000203 0.000000565 0.000000223 15 6 -0.000000625 0.000000803 0.000000003 16 6 -0.000000014 0.000000457 0.000000041 17 6 -0.000000011 0.000000350 0.000000019 18 6 -0.000000121 -0.000000154 0.000000106 19 6 -0.000000374 -0.000001710 -0.000000989 20 6 -0.000000183 -0.000000459 -0.000000280 21 6 -0.000000025 -0.000000633 -0.000000425 22 6 0.000000067 -0.000001090 -0.000000582 23 6 -0.000000401 -0.000001262 -0.000000721 24 6 -0.000000527 -0.000001139 -0.000000752 25 6 -0.000000377 -0.000000763 -0.000000488 26 6 0.000000018 0.000000509 0.000000241 27 6 -0.000000177 0.000000338 -0.000000029 28 6 -0.000000314 0.000000504 0.000000171 29 6 -0.000000086 0.000000915 0.000000298 30 6 0.000000104 0.000001094 0.000000483 31 6 0.000000066 0.000000949 0.000000499 32 1 0.000001035 -0.000001135 0.000000096 33 1 0.000000947 0.000000174 0.000000679 34 1 -0.000000232 -0.000000186 0.000000023 35 1 -0.000000039 0.000000981 0.000000387 36 1 0.000000070 0.000000266 0.000000169 37 1 0.000000132 -0.000000417 -0.000000113 38 1 0.000000045 -0.000001159 -0.000000506 39 1 -0.000000637 -0.000001359 -0.000000936 40 1 -0.000000539 -0.000000633 -0.000000597 41 1 -0.000000351 0.000000063 -0.000000185 42 1 -0.000000159 0.000001034 0.000000376 43 1 0.000000182 0.000001394 0.000000735 44 1 0.000000650 0.000000479 0.000000535 45 1 0.000000527 0.000000085 0.000000412 46 1 -0.000000815 0.000000553 -0.000000243 47 1 -0.000000812 0.000001030 -0.000000013 48 1 -0.000000697 0.000001006 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000052 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 1.59D-11 DEPred=-1.78D-11 R=-8.92D-01 Trust test=-8.92D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00188 0.00266 0.00304 0.00399 0.00485 Eigenvalues --- 0.00802 0.00946 0.01213 0.01426 0.01628 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02165 0.02174 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02254 0.02267 0.02301 0.02398 Eigenvalues --- 0.02485 0.02499 0.03115 0.04634 0.04643 Eigenvalues --- 0.04912 0.05109 0.05442 0.05539 0.05582 Eigenvalues --- 0.05730 0.06015 0.06596 0.06723 0.07115 Eigenvalues --- 0.07418 0.08542 0.08564 0.09872 0.12606 Eigenvalues --- 0.14990 0.15568 0.15826 0.15882 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16107 0.16184 0.16877 0.18467 Eigenvalues --- 0.18915 0.19301 0.20771 0.22009 0.22140 Eigenvalues --- 0.22355 0.22955 0.23049 0.23355 0.23857 Eigenvalues --- 0.23977 0.24587 0.24775 0.24853 0.24967 Eigenvalues --- 0.25075 0.25124 0.25813 0.26118 0.26626 Eigenvalues --- 0.27431 0.29330 0.29389 0.29504 0.31122 Eigenvalues --- 0.32479 0.33450 0.34442 0.34488 0.34522 Eigenvalues --- 0.34591 0.34690 0.34819 0.35305 0.35347 Eigenvalues --- 0.35414 0.35445 0.35473 0.35491 0.35602 Eigenvalues --- 0.35693 0.35962 0.36037 0.36372 0.36880 Eigenvalues --- 0.39746 0.40362 0.40971 0.41780 0.42339 Eigenvalues --- 0.42888 0.44206 0.45363 0.45767 0.46517 Eigenvalues --- 0.46743 0.46821 0.47482 0.47524 0.47931 Eigenvalues --- 0.48019 0.48322 0.49108 0.50831 0.51494 Eigenvalues --- 0.52287 0.53694 0.54128 0.56059 0.59249 Eigenvalues --- 0.63436 0.67593 1.26005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.85714615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88488925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.006914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345250 -0.041473 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939045 7 7 0 2.681256 12.651176 4.565567 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199775 11.972321 10 6 0 3.039734 11.827516 5.584263 11 6 0 1.459743 12.231671 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369735 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362921 10.063668 22 6 0 0.820041 5.787066 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265902 5.345648 9.012282 25 6 0 1.325480 5.920910 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709462 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884503 6.084720 33 1 0 0.801766 12.632183 3.523105 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210873 8.979435 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020643 6.776334 10.485673 38 1 0 0.630868 5.739813 11.979830 39 1 0 3.190849 4.948606 8.607836 40 1 0 1.513972 5.969747 7.105377 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115173 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265113 6.519458 3.637547 48 1 0 -1.371462 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852450 0.000000 6 N 5.938703 5.186189 6.195513 3.086656 1.350503 7 N 7.633017 5.326139 5.677852 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141446 9.011229 10.179128 10 C 7.218944 5.844667 6.183118 4.074175 2.083204 11 C 6.596110 4.018616 5.280945 3.827132 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927554 18 C 2.543225 6.358967 8.775471 4.072177 5.347672 19 C 8.188862 11.582970 12.242068 7.976607 9.179406 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734459 10.829020 6.071504 7.054116 22 C 6.073827 9.959775 11.624416 6.958441 7.964896 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898637 5.606813 7.152394 25 C 4.981851 7.997037 8.962272 4.468944 6.128835 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823275 4.796612 3.125399 33 H 6.776995 3.412358 5.102636 4.320799 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746269 11.360535 6.574103 7.303891 38 H 6.770110 10.822114 12.673206 7.979466 8.812668 39 H 7.122447 9.755119 9.735514 5.795003 7.480535 40 H 4.926399 7.377038 7.952437 3.622012 5.632875 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189942 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194541 11.289972 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975850 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945687 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044446 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261235 10.413705 6.486658 1.163213 9.127057 20 C 5.643491 7.883096 2.462904 5.393121 6.869694 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207162 9.422982 5.089862 2.592214 8.191117 24 C 6.385526 8.562508 4.252122 3.510836 7.373245 25 C 5.552426 7.755033 2.871222 4.833496 6.672535 26 C 4.023512 4.382584 4.427012 11.345341 4.659427 27 C 4.397565 4.502680 5.181884 11.508995 4.787733 28 C 5.483259 5.080320 6.531368 12.821917 5.635109 29 C 6.175872 5.530409 7.208054 13.915190 6.306042 30 C 5.916241 5.428592 6.690524 13.790192 6.208603 31 C 4.909029 4.873723 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370670 9.683608 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262195 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922176 9.124992 4.073550 5.635899 8.125572 38 H 8.110471 10.341292 5.835948 3.493214 9.152379 39 H 6.645961 8.713737 4.891963 3.494513 7.515599 40 H 5.142947 7.242560 2.525499 5.647372 6.241409 41 H 4.188999 4.576932 4.923689 10.699244 4.595897 42 H 7.123757 6.257274 8.281067 14.916154 7.131720 43 H 6.713177 6.094322 7.452677 14.704722 6.975818 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985386 2.990119 9.638207 6.683627 47 H 6.642789 7.932576 3.470414 10.546422 7.752844 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394388 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386909 6.411889 6.528304 6.146294 6.769053 22 C 9.269065 7.492004 7.594889 7.344592 7.885184 23 C 9.275493 7.683390 7.628972 7.543355 7.934258 24 C 8.393237 6.839695 6.597877 6.599031 6.872929 25 C 7.414740 5.641206 5.342669 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090118 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925444 34 H 4.414308 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625739 6.564931 6.820660 6.312885 7.046770 38 H 10.104147 8.352754 8.556438 8.275302 8.863558 39 H 8.646153 7.296863 6.939009 7.074725 7.214807 40 H 6.869372 5.155172 4.627048 4.613647 4.791238 41 H 4.047392 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956509 7.074043 8.928452 7.173714 33 H 5.731540 7.623336 7.225602 11.307138 8.092890 34 H 2.423351 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876278 44 H 3.379877 5.139679 5.008895 9.885334 6.130764 45 H 2.556636 3.927238 3.540243 8.132813 4.485812 46 H 2.766988 4.796141 4.187584 8.573773 5.083937 47 H 2.690422 4.482100 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922402 6.712253 27 C 8.698110 9.605298 9.359047 8.136742 7.052746 28 C 10.081360 10.988517 10.717455 9.472964 8.413600 29 C 10.846728 11.853564 11.708561 10.518374 9.377576 30 C 10.332317 11.439311 11.457321 10.361688 9.131652 31 C 8.978969 10.109967 10.189791 9.146840 7.884967 32 H 7.949483 8.401460 8.133992 7.370544 6.859989 33 H 9.105765 10.072955 10.137841 9.239500 8.180900 34 H 5.103121 5.998756 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662786 7.388715 6.406045 42 H 11.923793 12.919524 12.745444 11.534549 10.415747 43 H 11.065129 12.224319 12.325075 11.274991 10.012239 44 H 7.095247 8.253985 8.567305 7.791126 6.554757 45 H 5.426152 6.526784 6.825711 6.107316 4.917485 46 H 6.440693 7.428283 7.307518 6.150606 4.920032 47 H 6.779500 7.936292 8.091805 7.127111 5.814752 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616163 6.435959 7.197627 7.207250 33 H 3.174617 3.708391 4.122275 4.110040 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340702 9.143848 10.514472 11.166420 10.527518 38 H 10.055658 10.629288 12.014874 12.850658 12.390294 39 H 8.144552 8.173860 9.455360 10.592946 10.578262 40 H 5.893369 6.117204 7.455054 8.467707 8.313710 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436435 5.219761 47 H 4.007321 4.726408 5.637008 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544438 5.215892 5.207856 37 H 9.150440 8.404841 9.278442 5.631464 6.818161 38 H 11.044714 9.156543 10.911011 7.022237 8.942658 39 H 9.441080 7.424495 9.518380 5.019111 8.084069 40 H 7.126766 6.495607 7.597892 2.752079 5.630501 41 H 3.369655 5.280513 4.270781 3.172618 4.523839 42 H 3.390749 7.978801 4.877120 6.933497 6.066686 43 H 2.136509 7.995335 4.120215 6.556890 4.579166 44 H 2.813195 5.156272 2.673723 3.644924 2.556435 45 H 4.109457 4.603102 3.785193 2.558545 3.022976 46 H 4.246882 7.426934 6.270695 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749567 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804028 10.085847 7.324227 5.425743 42 H 11.096140 12.249468 13.922000 11.567506 9.485535 43 H 9.734758 11.177375 13.144217 11.543575 9.235696 44 H 6.030576 7.107201 9.061258 8.306257 6.113487 45 H 4.832612 5.528745 7.345060 6.678530 4.606696 46 H 5.807059 6.876306 8.453200 6.377303 4.041494 47 H 5.372209 6.965021 8.865000 7.545785 5.158441 48 H 6.702997 8.111931 9.924023 8.087203 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824723 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658327728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000030 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2645 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 3110 758. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000078 0.000000694 0.000000404 2 9 0.000000351 0.000001096 0.000000665 3 9 -0.000000427 0.000000318 -0.000000133 4 8 -0.000000094 -0.000000080 -0.000000126 5 7 0.000000637 -0.000000294 0.000000469 6 7 0.000000671 -0.000000512 0.000000154 7 7 0.000001283 -0.000000558 0.000000500 8 7 -0.000000099 0.000000060 -0.000000171 9 7 -0.000000422 -0.000002061 -0.000001163 10 6 0.000000942 -0.000000678 0.000000093 11 6 0.000000867 -0.000000181 0.000000485 12 6 0.000000556 0.000000251 0.000000337 13 6 -0.000000034 0.000000315 0.000000177 14 6 -0.000000183 0.000000602 0.000000156 15 6 -0.000000683 0.000000872 -0.000000009 16 6 -0.000000227 0.000000470 0.000000172 17 6 -0.000000099 0.000000312 0.000000083 18 6 -0.000000166 -0.000000025 -0.000000077 19 6 -0.000000331 -0.000001718 -0.000000943 20 6 -0.000000173 -0.000000481 -0.000000389 21 6 -0.000000068 -0.000000645 -0.000000265 22 6 -0.000000171 -0.000001036 -0.000000489 23 6 -0.000000245 -0.000001343 -0.000000737 24 6 -0.000000425 -0.000001130 -0.000000790 25 6 -0.000000420 -0.000000692 -0.000000604 26 6 -0.000000030 0.000000530 0.000000207 27 6 -0.000000214 0.000000319 0.000000043 28 6 -0.000000316 0.000000573 0.000000039 29 6 -0.000000095 0.000000885 0.000000336 30 6 0.000000073 0.000001083 0.000000587 31 6 0.000000081 0.000000930 0.000000436 32 1 0.000001006 -0.000001157 0.000000096 33 1 0.000000888 0.000000231 0.000000578 34 1 -0.000000166 -0.000000147 -0.000000140 35 1 -0.000000022 0.000000951 0.000000400 36 1 0.000000000 0.000000292 0.000000119 37 1 0.000000141 -0.000000486 -0.000000116 38 1 0.000000015 -0.000001181 -0.000000497 39 1 -0.000000610 -0.000001328 -0.000000965 40 1 -0.000000499 -0.000000609 -0.000000562 41 1 -0.000000342 0.000000037 -0.000000162 42 1 -0.000000162 0.000001042 0.000000365 43 1 0.000000202 0.000001392 0.000000726 44 1 0.000000653 0.000000471 0.000000625 45 1 0.000000542 0.000000049 0.000000313 46 1 -0.000000785 0.000000537 -0.000000227 47 1 -0.000000784 0.000001044 -0.000000016 48 1 -0.000000691 0.000000987 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000035 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= 3.18D-12 DEPred=-2.01D-11 R=-1.59D-01 Trust test=-1.59D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00190 0.00257 0.00307 0.00400 0.00507 Eigenvalues --- 0.00796 0.00943 0.01199 0.01432 0.01626 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02082 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02241 0.02253 0.02267 0.02300 0.02396 Eigenvalues --- 0.02485 0.02498 0.03111 0.04630 0.04642 Eigenvalues --- 0.04889 0.05107 0.05450 0.05538 0.05581 Eigenvalues --- 0.05755 0.06006 0.06578 0.06723 0.07120 Eigenvalues --- 0.07419 0.08535 0.08570 0.09864 0.12606 Eigenvalues --- 0.14980 0.15560 0.15816 0.15883 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16106 0.16187 0.16885 0.18433 Eigenvalues --- 0.18889 0.19309 0.20699 0.22004 0.22091 Eigenvalues --- 0.22331 0.22955 0.23023 0.23364 0.23861 Eigenvalues --- 0.23977 0.24585 0.24771 0.24848 0.24969 Eigenvalues --- 0.25073 0.25127 0.25818 0.26124 0.26622 Eigenvalues --- 0.27423 0.29345 0.29400 0.29507 0.31130 Eigenvalues --- 0.32466 0.33460 0.34433 0.34482 0.34520 Eigenvalues --- 0.34582 0.34690 0.34818 0.35300 0.35344 Eigenvalues --- 0.35414 0.35445 0.35473 0.35491 0.35598 Eigenvalues --- 0.35691 0.35962 0.36051 0.36370 0.36884 Eigenvalues --- 0.39742 0.40348 0.40974 0.41782 0.42334 Eigenvalues --- 0.42872 0.44186 0.45363 0.45670 0.46518 Eigenvalues --- 0.46723 0.46819 0.47497 0.47514 0.47921 Eigenvalues --- 0.48008 0.48340 0.49089 0.50829 0.51438 Eigenvalues --- 0.52235 0.53685 0.54121 0.56077 0.59239 Eigenvalues --- 0.63485 0.67561 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.31098436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90096499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.027741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391331 9.345237 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941220 5.939061 7 7 0 2.681283 12.651149 4.565563 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766284 4.199791 11.972321 10 6 0 3.039742 11.827500 5.584275 11 6 0 1.459770 12.231652 4.281604 12 6 0 -0.109699 10.439044 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119391 3.455923 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110579 6.362885 10.063664 22 6 0 0.820026 5.787034 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265923 5.345694 9.012287 25 6 0 1.325498 5.920952 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709454 0.659611 29 6 0 0.339172 10.493152 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884484 6.084742 33 1 0 0.801804 12.632159 3.523082 34 1 0 0.898479 7.980579 5.330079 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070017 8.960872 37 1 0 -1.020676 6.776265 10.485666 38 1 0 0.630840 5.739752 11.979821 39 1 0 3.190885 4.948683 8.607844 40 1 0 1.514004 5.969817 7.105386 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462293 10.806134 -0.986515 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941704 11.087870 4.836170 45 1 0 -0.251744 10.115181 6.146550 46 1 0 -0.490045 6.497025 3.635562 47 1 0 -2.265124 6.519466 3.637552 48 1 0 -1.371475 7.427378 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884225 5.610093 2.852444 0.000000 6 N 5.938702 5.186195 6.195534 3.086660 1.350503 7 N 7.633027 5.326151 5.677847 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699491 13.141440 9.011227 10.179113 10 C 7.218946 5.844676 6.183135 4.074170 2.083204 11 C 6.596125 4.018626 5.280930 3.827114 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775469 4.072177 5.347671 19 C 8.188864 11.582969 12.242063 7.976605 9.179393 20 C 3.982864 7.642705 9.471928 4.748865 6.060384 21 C 4.699270 8.734473 10.829028 6.071515 7.054138 22 C 6.073827 9.959786 11.624422 6.958450 7.964912 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316361 9.898622 5.606798 7.152358 25 C 4.981853 7.997026 8.962256 4.468928 6.128798 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919652 6.823300 4.796609 3.125399 33 H 6.777016 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746294 11.360553 6.574125 7.303937 38 H 6.770109 10.822131 12.673219 7.979481 8.812698 39 H 7.122449 9.755100 9.735488 5.794978 7.480478 40 H 4.926403 7.377017 7.952410 3.621977 5.632811 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150766 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189939 47 H 3.463533 4.388896 6.572885 3.945793 5.962632 48 H 4.611345 3.467518 4.882060 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194520 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975817 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434926 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945681 3.172183 10.364936 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261215 10.413675 6.486659 1.163213 9.127026 20 C 5.643479 7.883084 2.462904 5.393122 6.869678 21 C 6.555430 8.807148 3.732662 4.832392 7.736372 22 C 7.280700 9.532494 4.877859 3.510305 8.355125 23 C 7.207144 9.422957 5.089863 2.592214 8.191090 24 C 6.385480 8.562450 4.252120 3.510837 7.373186 25 C 5.552379 7.754978 2.871219 4.833496 6.672479 26 C 4.023524 4.382583 4.427012 11.345338 4.659436 27 C 4.397582 4.502674 5.181883 11.508991 4.787744 28 C 5.483279 5.080319 6.531367 12.821913 5.635125 29 C 6.175890 5.530414 7.208054 13.915186 6.306060 30 C 5.916256 5.428602 6.690524 13.790190 6.208618 31 C 4.909041 4.873731 5.365997 12.571948 5.434542 32 H 2.101061 2.151171 6.370654 9.683567 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057381 1.907183 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207882 37 H 6.922215 9.125041 4.073557 5.635898 8.125614 38 H 8.110496 10.341322 5.835951 3.493214 9.152404 39 H 6.645893 8.713650 4.891959 3.494514 7.515512 40 H 5.142871 7.242475 2.525492 5.647372 6.241322 41 H 4.189017 4.576920 4.923686 10.699239 4.595905 42 H 7.123776 6.257281 8.281066 14.916150 7.131739 43 H 6.713190 6.094336 7.452678 14.704721 6.975834 44 H 3.262785 3.955136 4.085947 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985375 2.990122 9.638214 6.683624 47 H 6.642789 7.932571 3.470416 10.546428 7.752842 48 H 6.086693 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681097 4.387804 4.270113 3.670762 4.346680 19 C 10.394369 8.972017 8.927987 8.919926 9.263364 20 C 7.400315 5.369022 5.282777 4.933532 5.478279 21 C 8.386932 6.411913 6.528317 6.146298 6.769050 22 C 9.269081 7.492023 7.594899 7.344596 7.885182 23 C 9.275477 7.683390 7.628971 7.543356 7.934262 24 C 8.393192 6.839676 6.597865 6.599029 6.872937 25 C 7.414696 5.641186 5.342655 5.237057 5.562505 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925433 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747490 5.877008 4.951738 5.671654 37 H 8.625790 6.564974 6.820684 6.312893 7.046763 38 H 10.104180 8.352784 8.556455 8.275307 8.863554 39 H 8.646083 7.296829 6.938988 7.074720 7.214819 40 H 6.869299 5.155130 4.627019 4.613641 4.791254 41 H 4.047373 3.828738 2.726234 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519517 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491682 7.770011 32 H 6.777550 7.956501 7.074029 8.928413 7.173692 33 H 5.731543 7.623353 7.225606 11.307122 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592438 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139696 5.008906 9.885336 6.130772 45 H 2.556637 3.927249 3.540251 8.132815 4.485818 46 H 2.766988 4.796136 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435866 5.582050 48 H 3.436362 5.706846 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031113 7.922390 6.712239 27 C 8.698120 9.605306 9.359044 8.136728 7.052731 28 C 10.081369 10.988525 10.717452 9.472950 8.413586 29 C 10.846739 11.853573 11.708559 10.518361 9.377562 30 C 10.332329 11.439320 11.457320 10.361676 9.131640 31 C 8.978982 10.109977 10.189790 9.146828 7.884954 32 H 7.949492 8.401461 8.133958 7.370476 6.859926 33 H 9.105792 10.072974 10.137829 9.239459 8.180861 34 H 5.103131 5.998764 5.846268 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923803 12.919532 12.745442 11.534536 10.415734 43 H 11.065141 12.224330 12.325075 11.274980 10.012227 44 H 7.095276 8.254008 8.567309 7.791111 6.554742 45 H 5.426180 6.526807 6.825714 6.107299 4.917466 46 H 6.440690 7.428281 7.307523 6.150617 4.920044 47 H 6.779491 7.936286 8.091809 7.127125 5.814767 48 H 7.831951 8.934989 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616180 6.435981 7.197651 7.207269 33 H 3.174599 3.708361 4.122244 4.110018 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340725 9.143868 10.514492 11.166441 10.527541 38 H 10.055674 10.629302 12.014888 12.850673 12.390310 39 H 8.144529 8.173835 9.455336 10.592923 10.578240 40 H 5.893342 6.117175 7.455027 8.467682 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666398 3.192201 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761239 8.544459 5.215893 5.207856 37 H 9.150464 8.404878 9.278497 5.631483 6.818170 38 H 11.044731 9.156563 10.911047 7.022250 8.942663 39 H 9.441059 7.424397 9.518315 5.019089 8.084063 40 H 7.126743 6.495514 7.597825 2.752045 5.630494 41 H 3.369655 5.280528 4.270747 3.172617 4.523839 42 H 3.390749 7.978827 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426933 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839895 3.874001 2.512152 48 H 3.062201 7.887414 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324200 5.425712 42 H 11.096141 12.249489 13.922015 11.567483 9.485511 43 H 9.734763 11.177398 13.144234 11.543554 9.235674 44 H 6.030594 7.107249 9.061292 8.306229 6.113453 45 H 4.832623 5.528793 7.345093 6.678500 4.606656 46 H 5.807054 6.876298 8.453195 6.377319 4.041515 47 H 5.372200 6.965003 8.864988 7.545807 5.158469 48 H 6.702992 8.111928 9.924021 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054298 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904940 4.824721 48 H 3.557341 5.128178 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660635721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000064 0.000000743 0.000000303 2 9 0.000000313 0.000001100 0.000000665 3 9 -0.000000457 0.000000344 -0.000000133 4 8 -0.000000161 -0.000000032 -0.000000205 5 7 0.000000806 0.000000003 0.000000257 6 7 0.000000822 -0.000000664 0.000000250 7 7 0.000000875 -0.000000474 0.000000232 8 7 -0.000000294 0.000000074 -0.000000046 9 7 -0.000000418 -0.000002064 -0.000001158 10 6 0.000000907 -0.000000929 0.000000322 11 6 0.000000879 -0.000000094 0.000000506 12 6 0.000000520 0.000000088 0.000000360 13 6 0.000000102 0.000000424 0.000000147 14 6 -0.000000191 0.000000607 0.000000200 15 6 -0.000000636 0.000000801 -0.000000014 16 6 -0.000000060 0.000000447 0.000000097 17 6 0.000000031 0.000000310 0.000000058 18 6 -0.000000092 -0.000000106 -0.000000034 19 6 -0.000000373 -0.000001712 -0.000000986 20 6 -0.000000203 -0.000000454 -0.000000315 21 6 -0.000000011 -0.000000641 -0.000000361 22 6 0.000000005 -0.000001067 -0.000000560 23 6 -0.000000374 -0.000001268 -0.000000751 24 6 -0.000000515 -0.000001138 -0.000000760 25 6 -0.000000374 -0.000000767 -0.000000507 26 6 0.000000007 0.000000516 0.000000227 27 6 -0.000000208 0.000000342 0.000000005 28 6 -0.000000278 0.000000504 0.000000132 29 6 -0.000000108 0.000000915 0.000000303 30 6 0.000000079 0.000001100 0.000000513 31 6 0.000000098 0.000000926 0.000000491 32 1 0.000001073 -0.000001129 0.000000115 33 1 0.000000969 0.000000174 0.000000682 34 1 -0.000000203 -0.000000159 -0.000000073 35 1 -0.000000041 0.000000963 0.000000390 36 1 0.000000039 0.000000271 0.000000171 37 1 0.000000123 -0.000000430 -0.000000117 38 1 0.000000034 -0.000001165 -0.000000508 39 1 -0.000000633 -0.000001348 -0.000000945 40 1 -0.000000532 -0.000000623 -0.000000583 41 1 -0.000000350 0.000000059 -0.000000187 42 1 -0.000000159 0.000001038 0.000000367 43 1 0.000000190 0.000001393 0.000000731 44 1 0.000000650 0.000000464 0.000000561 45 1 0.000000529 0.000000074 0.000000369 46 1 -0.000000814 0.000000549 -0.000000240 47 1 -0.000000808 0.000001033 -0.000000011 48 1 -0.000000696 0.000000999 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000035 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= 1.59D-11 DEPred=-1.03D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00486 Eigenvalues --- 0.00801 0.00946 0.01212 0.01427 0.01627 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02165 0.02174 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02254 0.02267 0.02300 0.02397 Eigenvalues --- 0.02485 0.02499 0.03115 0.04635 0.04642 Eigenvalues --- 0.04910 0.05109 0.05443 0.05538 0.05582 Eigenvalues --- 0.05733 0.06018 0.06595 0.06722 0.07117 Eigenvalues --- 0.07419 0.08541 0.08567 0.09873 0.12607 Eigenvalues --- 0.14991 0.15567 0.15825 0.15885 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16107 0.16185 0.16880 0.18474 Eigenvalues --- 0.18920 0.19303 0.20746 0.22010 0.22134 Eigenvalues --- 0.22358 0.22957 0.23051 0.23355 0.23855 Eigenvalues --- 0.23977 0.24584 0.24776 0.24852 0.24968 Eigenvalues --- 0.25074 0.25125 0.25815 0.26122 0.26624 Eigenvalues --- 0.27431 0.29343 0.29388 0.29506 0.31125 Eigenvalues --- 0.32471 0.33453 0.34443 0.34489 0.34522 Eigenvalues --- 0.34592 0.34689 0.34818 0.35305 0.35349 Eigenvalues --- 0.35414 0.35446 0.35473 0.35491 0.35603 Eigenvalues --- 0.35693 0.35961 0.36039 0.36367 0.36893 Eigenvalues --- 0.39744 0.40368 0.40961 0.41778 0.42338 Eigenvalues --- 0.42886 0.44205 0.45364 0.45762 0.46522 Eigenvalues --- 0.46748 0.46821 0.47489 0.47530 0.47929 Eigenvalues --- 0.48020 0.48329 0.49108 0.50826 0.51480 Eigenvalues --- 0.52272 0.53690 0.54124 0.56064 0.59256 Eigenvalues --- 0.63465 0.67587 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.06292657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88832027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.563031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681258 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584264 11 6 0 1.459745 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362918 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345652 9.012282 25 6 0 1.325481 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084722 33 1 0 0.801769 12.632181 3.523103 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070026 8.960874 37 1 0 -1.020646 6.776328 10.485672 38 1 0 0.630866 5.739808 11.979829 39 1 0 3.190852 4.948612 8.607837 40 1 0 1.513975 5.969753 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 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6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071504 7.054118 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012195 24 C 6.297184 9.316370 9.898636 5.606812 7.152391 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919643 6.823277 4.796611 3.125399 33 H 6.776996 3.412359 5.102633 4.320797 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746271 11.360537 6.574105 7.303895 38 H 6.770110 10.822115 12.673207 7.979468 8.812670 39 H 7.122447 9.755117 9.735511 5.795001 7.480530 40 H 4.926400 7.377036 7.952435 3.622009 5.632870 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150749 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191114 24 C 6.385522 8.562503 4.252122 3.510837 7.373240 25 C 5.552421 7.755028 2.871222 4.833496 6.672530 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821917 5.635110 29 C 6.175874 5.530409 7.208054 13.915189 6.306044 30 C 5.916243 5.428593 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365997 12.571949 5.434531 32 H 2.101061 2.151171 6.370669 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932592 3.350793 7.717424 8.207883 37 H 6.922179 9.124996 4.073551 5.635899 8.125576 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645956 8.713730 4.891963 3.494513 7.515592 40 H 5.142940 7.242553 2.525498 5.647372 6.241402 41 H 4.189001 4.576931 4.923688 10.699243 4.595897 42 H 7.123758 6.257275 8.281067 14.916154 7.131722 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386911 6.411891 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393233 6.839693 6.597876 6.599031 6.872929 25 C 7.414736 5.641205 5.342668 5.237060 5.562497 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414306 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747480 5.877005 4.951738 5.671659 37 H 8.625743 6.564935 6.820662 6.312886 7.046769 38 H 10.104149 8.352757 8.556440 8.275302 8.863557 39 H 8.646147 7.296860 6.939007 7.074724 7.214808 40 H 6.869366 5.155169 4.627046 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928448 7.173711 33 H 5.731540 7.623337 7.225602 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139680 5.008896 9.885335 6.130765 45 H 2.556636 3.927239 3.540244 8.132814 4.485812 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582049 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605299 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518373 9.377574 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133989 7.370538 6.859983 33 H 9.105767 10.072957 10.137840 9.239496 8.180897 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388714 6.406044 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012237 44 H 7.095250 8.253987 8.567305 7.791125 6.554756 45 H 5.426155 6.526786 6.825711 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127111 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197629 7.207252 33 H 3.174616 3.708389 4.122272 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143850 10.514474 11.166421 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390295 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893367 6.117201 7.455051 8.467705 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637008 5.956929 5.402374 48 H 2.666400 3.192203 3.926326 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544439 5.215892 5.207856 37 H 9.150442 8.404844 9.278447 5.631466 6.818162 38 H 11.044715 9.156544 10.911014 7.022238 8.942658 39 H 9.441078 7.424486 9.518375 5.019109 8.084068 40 H 7.126764 6.495599 7.597886 2.752076 5.630501 41 H 3.369655 5.280514 4.270778 3.172618 4.523839 42 H 3.390749 7.978803 4.877119 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426933 6.270694 2.645808 3.063032 47 H 4.426062 8.601741 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425740 42 H 11.096140 12.249470 13.922001 11.567504 9.485533 43 H 9.734758 11.177377 13.144218 11.543573 9.235694 44 H 6.030578 7.107205 9.061261 8.306255 6.113485 45 H 4.832612 5.528750 7.345063 6.678528 4.606692 46 H 5.807059 6.876305 8.453199 6.377304 4.041495 47 H 5.372209 6.965019 8.864999 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658725368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2437 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3528 3450. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000051 0.000000702 0.000000371 2 9 0.000000342 0.000001102 0.000000665 3 9 -0.000000432 0.000000320 -0.000000132 4 8 -0.000000123 -0.000000068 -0.000000112 5 7 0.000000687 -0.000000280 0.000000472 6 7 0.000000644 -0.000000480 0.000000095 7 7 0.000001265 -0.000000490 0.000000431 8 7 -0.000000159 0.000000082 -0.000000170 9 7 -0.000000380 -0.000002085 -0.000001124 10 6 0.000000937 -0.000000769 0.000000187 11 6 0.000000847 -0.000000227 0.000000512 12 6 0.000000563 0.000000244 0.000000359 13 6 -0.000000015 0.000000332 0.000000172 14 6 -0.000000192 0.000000630 0.000000163 15 6 -0.000000665 0.000000853 -0.000000014 16 6 -0.000000158 0.000000451 0.000000170 17 6 -0.000000099 0.000000298 0.000000116 18 6 -0.000000158 -0.000000013 -0.000000135 19 6 -0.000000582 -0.000001573 -0.000001171 20 6 -0.000000178 -0.000000485 -0.000000365 21 6 -0.000000041 -0.000000667 -0.000000200 22 6 0.000000009 -0.000001115 -0.000000554 23 6 -0.000000183 -0.000001375 -0.000000672 24 6 -0.000000453 -0.000001145 -0.000000601 25 6 -0.000000350 -0.000000734 -0.000000587 26 6 -0.000000030 0.000000524 0.000000213 27 6 -0.000000228 0.000000327 0.000000045 28 6 -0.000000297 0.000000555 0.000000051 29 6 -0.000000108 0.000000894 0.000000330 30 6 0.000000067 0.000001089 0.000000577 31 6 0.000000103 0.000000918 0.000000450 32 1 0.000001017 -0.000001142 0.000000091 33 1 0.000000900 0.000000225 0.000000576 34 1 -0.000000158 -0.000000146 -0.000000154 35 1 -0.000000027 0.000000944 0.000000400 36 1 0.000000005 0.000000288 0.000000131 37 1 0.000000116 -0.000000479 -0.000000125 38 1 -0.000000004 -0.000001179 -0.000000532 39 1 -0.000000637 -0.000001299 -0.000000971 40 1 -0.000000508 -0.000000589 -0.000000579 41 1 -0.000000337 0.000000037 -0.000000170 42 1 -0.000000161 0.000001041 0.000000364 43 1 0.000000203 0.000001392 0.000000726 44 1 0.000000650 0.000000471 0.000000616 45 1 0.000000538 0.000000051 0.000000308 46 1 -0.000000796 0.000000538 -0.000000231 47 1 -0.000000791 0.000001042 -0.000000013 48 1 -0.000000693 0.000000989 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000044 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -1.86D-11 DEPred=-8.56D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00519 Eigenvalues --- 0.00795 0.00941 0.01192 0.01434 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02081 Eigenvalues --- 0.02129 0.02140 0.02165 0.02174 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02242 0.02253 0.02267 0.02300 0.02395 Eigenvalues --- 0.02485 0.02498 0.03110 0.04629 0.04643 Eigenvalues --- 0.04880 0.05108 0.05452 0.05539 0.05580 Eigenvalues --- 0.05764 0.06000 0.06569 0.06722 0.07124 Eigenvalues --- 0.07421 0.08535 0.08571 0.09860 0.12612 Eigenvalues --- 0.15001 0.15557 0.15808 0.15882 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16107 0.16187 0.16888 0.18416 Eigenvalues --- 0.18887 0.19309 0.20717 0.21999 0.22076 Eigenvalues --- 0.22320 0.22957 0.23021 0.23367 0.23860 Eigenvalues --- 0.23977 0.24575 0.24774 0.24849 0.24969 Eigenvalues --- 0.25073 0.25128 0.25819 0.26122 0.26619 Eigenvalues --- 0.27426 0.29353 0.29400 0.29508 0.31132 Eigenvalues --- 0.32465 0.33462 0.34430 0.34480 0.34519 Eigenvalues --- 0.34575 0.34690 0.34817 0.35299 0.35345 Eigenvalues --- 0.35414 0.35445 0.35473 0.35491 0.35599 Eigenvalues --- 0.35691 0.35962 0.36051 0.36363 0.36896 Eigenvalues --- 0.39733 0.40362 0.40872 0.41766 0.42339 Eigenvalues --- 0.42875 0.44182 0.45360 0.45746 0.46524 Eigenvalues --- 0.46728 0.46819 0.47495 0.47526 0.47928 Eigenvalues --- 0.48020 0.48331 0.49095 0.50818 0.51427 Eigenvalues --- 0.52224 0.53679 0.54117 0.56076 0.59246 Eigenvalues --- 0.63512 0.67564 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.96465990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89922886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 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0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 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D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.749361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391326 9.345231 -0.041480 4 8 0 1.083779 8.428254 4.480559 5 7 0 1.110907 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939065 7 7 0 2.681292 12.651141 4.565561 8 7 0 -0.489327 7.380108 6.492310 9 7 0 3.766285 4.199793 11.972321 10 6 0 3.039745 11.827496 5.584278 11 6 0 1.459779 12.231646 4.281599 12 6 0 -0.109698 10.439046 5.114162 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344519 4.379680 15 6 0 -1.369749 7.119394 3.455925 16 6 0 -1.475308 7.895683 5.810245 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030404 7.772168 19 6 0 2.981167 4.681844 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110586 6.362871 10.063662 22 6 0 0.820020 5.787019 10.912852 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265931 5.345710 9.012289 25 6 0 1.325506 5.920968 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974628 28 6 0 1.303020 9.709450 0.659609 29 6 0 0.339169 10.493149 0.044163 30 6 0 -0.779368 10.860556 0.785694 31 6 0 -0.891915 10.436118 2.099970 32 1 0 3.997286 11.884480 6.084749 33 1 0 0.801818 12.632151 3.523072 34 1 0 0.898478 7.980581 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070015 8.960871 37 1 0 -1.020690 6.776237 10.485664 38 1 0 0.630827 5.739725 11.979818 39 1 0 3.190899 4.948713 8.607848 40 1 0 1.514017 5.969844 7.105390 41 1 0 1.960985 8.672029 2.421734 42 1 0 0.462289 10.806130 -0.986517 43 1 0 -1.565892 11.471805 0.357049 44 1 0 -0.941701 11.087875 4.836168 45 1 0 -0.251744 10.115185 6.146549 46 1 0 -0.490048 6.497027 3.635563 47 1 0 -2.265128 6.519470 3.637555 48 1 0 -1.371479 7.427380 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610095 2.852442 0.000000 6 N 5.938702 5.186196 6.195543 3.086661 1.350503 7 N 7.633031 5.326154 5.677847 4.515756 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384988 9 N 9.349224 12.699491 13.141440 9.011227 10.179111 10 C 7.218947 5.844679 6.183142 4.074168 2.083204 11 C 6.596130 4.018629 5.280926 3.827108 1.345686 12 C 4.088704 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715537 3.808649 5.597489 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714637 6.346404 9.526116 4.977105 5.927563 18 C 2.543225 6.358973 8.775469 4.072177 5.347672 19 C 8.188863 11.582970 12.242062 7.976605 9.179391 20 C 3.982864 7.642707 9.471928 4.748866 6.060384 21 C 4.699270 8.734479 10.829032 6.071521 7.054149 22 C 6.073826 9.959792 11.624426 6.958454 7.964921 23 C 6.764675 10.225738 11.204116 6.763245 8.012184 24 C 6.297187 9.316358 9.898617 5.606794 7.152346 25 C 4.981854 7.997023 8.962251 4.468922 6.128785 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650338 3.666044 28 C 7.595402 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931797 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919655 6.823311 4.796609 3.125399 33 H 6.777023 3.412372 5.102589 4.320768 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249759 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851086 37 H 4.423456 8.746305 11.360561 6.574134 7.303957 38 H 6.770108 10.822139 12.673225 7.979488 8.812713 39 H 7.122450 9.755094 9.735479 5.794970 7.480458 40 H 4.926405 7.377009 7.952400 3.621964 5.632787 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877530 4.504718 2.597788 5.994119 6.125372 43 H 7.374191 2.555517 4.510069 5.769515 5.444170 44 H 4.150772 2.316428 6.159329 3.361936 2.072206 45 H 3.497301 3.846043 6.772765 2.721191 2.044554 46 H 4.208510 4.651708 5.471309 2.630701 5.189938 47 H 3.463529 4.388896 6.572883 3.945794 5.962631 48 H 4.611343 3.467518 4.882058 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194516 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749620 9.975810 0.000000 11 C 2.203544 1.322387 5.676590 11.356841 2.087248 12 C 2.434925 3.603325 3.376465 10.049172 3.473873 13 C 3.297992 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743630 6.945679 3.172183 10.364936 6.792625 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044455 2.306737 7.760532 7.354309 18 C 5.252826 7.378639 1.378670 6.862467 6.560366 19 C 8.261211 10.413668 6.486658 1.163213 9.127019 20 C 5.643477 7.883081 2.462904 5.393121 6.869675 21 C 6.555439 8.807159 3.732663 4.832392 7.736381 22 C 7.280707 9.532502 4.877860 3.510305 8.355132 23 C 7.207141 9.422952 5.089863 2.592214 8.191084 24 C 6.385465 8.562431 4.252119 3.510836 7.373167 25 C 5.552363 7.754960 2.871217 4.833495 6.672460 26 C 4.023528 4.382584 4.427012 11.345338 4.659440 27 C 4.397589 4.502674 5.181882 11.508991 4.787750 28 C 5.483287 5.080320 6.531366 12.821913 5.635131 29 C 6.175897 5.530417 7.208053 13.915186 6.306066 30 C 5.916260 5.428606 6.690524 13.790190 6.208624 31 C 4.909044 4.873734 5.365997 12.571948 5.434546 32 H 2.101061 2.151172 6.370650 9.683557 1.081944 33 H 3.232408 2.149318 6.169877 12.299696 3.147119 34 H 3.262192 5.057376 1.907183 8.163212 4.410034 35 H 5.086770 6.131263 3.322081 10.947799 6.144498 36 H 6.908764 8.932605 3.350793 7.717427 8.207883 37 H 6.922233 9.125063 4.073559 5.635897 8.125634 38 H 8.110510 10.341338 5.835953 3.493214 9.152418 39 H 6.645870 8.713620 4.891957 3.494514 7.515482 40 H 5.142844 7.242443 2.525489 5.647371 6.241291 41 H 4.189024 4.576917 4.923685 10.699238 4.595909 42 H 7.123783 6.257285 8.281066 14.916150 7.131747 43 H 6.713194 6.094341 7.452678 14.704721 6.975840 44 H 3.262784 3.955138 4.085949 10.978864 4.118085 45 H 2.525231 4.187278 2.767064 9.223667 3.752607 46 H 5.647849 6.985371 2.990123 9.638215 6.683624 47 H 6.642790 7.932569 3.470417 10.546429 7.752841 48 H 6.086696 6.954836 4.179220 11.326924 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789577 4.817717 3.915581 4.672529 18 C 6.681098 4.387807 4.270114 3.670762 4.346679 19 C 10.394365 8.972018 8.927987 8.919926 9.263365 20 C 7.400315 5.369024 5.282778 4.933533 5.478279 21 C 8.386944 6.411924 6.528323 6.146300 6.769048 22 C 9.269090 7.492032 7.594904 7.344597 7.885181 23 C 9.275474 7.683392 7.628972 7.543356 7.934262 24 C 8.393177 6.839670 6.597861 6.599028 6.872940 25 C 7.414681 5.641178 5.342650 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534615 3.622772 3.664301 28 C 4.416431 4.729812 3.809708 4.770106 4.655262 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372073 4.400200 3.851722 4.424443 4.634110 31 C 3.676124 3.114036 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601512 4.874298 5.925429 34 H 4.414287 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131698 5.747495 5.877010 4.951738 5.671651 37 H 8.625812 6.564992 6.820694 6.312896 7.046760 38 H 10.104196 8.352798 8.556462 8.275309 8.863551 39 H 8.646058 7.296818 6.938980 7.074718 7.214823 40 H 6.869272 5.155115 4.627009 4.613638 4.791259 41 H 4.047367 3.828739 2.726234 3.862666 3.817593 42 H 5.547984 6.138420 5.438442 6.176501 6.056705 43 H 5.013396 5.081064 4.701136 5.099707 5.346493 44 H 2.717143 1.091095 2.189656 2.811256 4.223403 45 H 3.299509 1.091278 2.177370 2.732912 4.179014 46 H 6.091391 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171264 1.092978 48 H 5.882953 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717696 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519516 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730873 9.097430 31 C 4.534347 6.862833 6.616153 11.491682 7.770012 32 H 6.777547 7.956500 7.074025 8.928404 7.173687 33 H 5.731544 7.623360 7.225609 11.307118 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888029 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671945 13.627233 9.876281 44 H 3.379889 5.139702 5.008911 9.885338 6.130776 45 H 2.556638 3.927253 3.540254 8.132817 4.485821 46 H 2.766988 4.796134 4.187583 8.573780 5.083939 47 H 2.690420 4.482089 4.395356 9.435866 5.582049 48 H 3.436362 5.706844 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031113 7.922386 6.712235 27 C 8.698125 9.605310 9.359044 8.136723 7.052725 28 C 10.081374 10.988529 10.717452 9.472945 8.413581 29 C 10.846744 11.853577 11.708559 10.518357 9.377558 30 C 10.332335 11.439325 11.457320 10.361672 9.131636 31 C 8.978987 10.109982 10.189791 9.146824 7.884950 32 H 7.949500 8.401467 8.133950 7.370454 6.859904 33 H 9.105805 10.072984 10.137827 9.239445 8.180848 34 H 5.103137 5.998768 5.846268 4.729814 3.535615 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040142 8.662782 7.388694 6.406023 42 H 11.923808 12.919537 12.745442 11.534532 10.415729 43 H 11.065147 12.224335 12.325075 11.274977 10.012224 44 H 7.095288 8.254018 8.567312 7.791107 6.554737 45 H 5.426192 6.526817 6.825716 6.107294 4.917460 46 H 6.440687 7.428279 7.307524 6.150621 4.920048 47 H 6.779486 7.936282 8.091809 7.127130 5.814772 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627580 5.616187 6.435991 7.197660 7.207277 33 H 3.174592 3.708350 4.122234 4.110010 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340734 9.143877 10.514501 11.166450 10.527550 38 H 10.055681 10.629309 12.014895 12.850679 12.390317 39 H 8.144521 8.173826 9.455327 10.592915 10.578233 40 H 5.893332 6.117164 7.455017 8.467673 8.313678 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653409 4.731919 5.436428 5.219755 47 H 4.007319 4.726404 5.637004 5.956925 5.402372 48 H 2.666398 3.192200 3.926322 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471515 0.000000 33 H 3.117132 4.163198 0.000000 34 H 4.434949 5.041089 4.991165 0.000000 35 H 2.835414 7.123697 4.775366 3.474569 0.000000 36 H 7.861000 8.761238 8.544468 5.215894 5.207856 37 H 9.150474 8.404897 9.278521 5.631492 6.818174 38 H 11.044738 9.156577 10.911064 7.022256 8.942665 39 H 9.441052 7.424363 9.518292 5.019082 8.084060 40 H 7.126734 6.495480 7.597800 2.752031 5.630492 41 H 3.369655 5.280535 4.270736 3.172617 4.523838 42 H 3.390749 7.978837 4.877092 6.933497 6.066688 43 H 2.136509 7.995362 4.120213 6.556890 4.579169 44 H 2.813192 5.156271 2.673737 3.644926 2.556440 45 H 4.109455 4.603096 3.785200 2.558548 3.022969 46 H 4.246878 7.426933 6.270671 2.645812 3.063032 47 H 4.426060 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749548 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804055 10.085866 7.324191 5.425700 42 H 11.096142 12.249498 13.922022 11.567475 9.485502 43 H 9.734764 11.177408 13.144241 11.543547 9.235666 44 H 6.030601 7.107268 9.061306 8.306218 6.113440 45 H 4.832628 5.528813 7.345107 6.678489 4.606640 46 H 5.807052 6.876295 8.453192 6.377324 4.041522 47 H 5.372196 6.964995 8.864982 7.545815 5.158479 48 H 6.702990 8.111926 9.924019 8.087216 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996185 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494506 6.390535 6.054297 4.766689 4.410545 47 H 4.896096 6.869956 5.981327 4.904942 4.824721 48 H 3.557340 5.128176 4.538682 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660821528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000027 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000720 0.000000333 2 9 0.000000301 0.000001098 0.000000666 3 9 -0.000000460 0.000000352 -0.000000139 4 8 -0.000000111 -0.000000044 -0.000000312 5 7 0.000000662 -0.000000006 0.000000186 6 7 0.000000967 -0.000000685 0.000000369 7 7 0.000000848 -0.000000569 0.000000280 8 7 -0.000000317 0.000000092 -0.000000108 9 7 -0.000000475 -0.000002029 -0.000001211 10 6 0.000000891 -0.000000862 0.000000238 11 6 0.000000993 0.000000010 0.000000539 12 6 0.000000493 -0.000000008 0.000000334 13 6 0.000000120 0.000000494 0.000000139 14 6 -0.000000201 0.000000564 0.000000220 15 6 -0.000000624 0.000000805 0.000000003 16 6 -0.000000016 0.000000456 0.000000054 17 6 0.000000005 0.000000346 0.000000014 18 6 -0.000000116 -0.000000156 0.000000111 19 6 -0.000000146 -0.000001848 -0.000000784 20 6 -0.000000195 -0.000000455 -0.000000286 21 6 -0.000000059 -0.000000610 -0.000000456 22 6 -0.000000085 -0.000001021 -0.000000544 23 6 -0.000000434 -0.000001244 -0.000000749 24 6 -0.000000520 -0.000001117 -0.000000922 25 6 -0.000000411 -0.000000743 -0.000000521 26 6 0.000000015 0.000000508 0.000000242 27 6 -0.000000173 0.000000336 -0.000000032 28 6 -0.000000315 0.000000505 0.000000170 29 6 -0.000000086 0.000000915 0.000000298 30 6 0.000000107 0.000001093 0.000000482 31 6 0.000000062 0.000000952 0.000000496 32 1 0.000001032 -0.000001136 0.000000094 33 1 0.000000945 0.000000174 0.000000676 34 1 -0.000000233 -0.000000189 0.000000025 35 1 -0.000000042 0.000000983 0.000000384 36 1 0.000000074 0.000000266 0.000000164 37 1 0.000000145 -0.000000424 -0.000000118 38 1 0.000000047 -0.000001165 -0.000000475 39 1 -0.000000608 -0.000001372 -0.000000939 40 1 -0.000000540 -0.000000633 -0.000000582 41 1 -0.000000351 0.000000063 -0.000000184 42 1 -0.000000160 0.000001034 0.000000377 43 1 0.000000182 0.000001394 0.000000736 44 1 0.000000648 0.000000481 0.000000534 45 1 0.000000528 0.000000084 0.000000414 46 1 -0.000000814 0.000000554 -0.000000242 47 1 -0.000000813 0.000001030 -0.000000012 48 1 -0.000000697 0.000001006 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000613 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 0.000000052 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 2.23D-11 DEPred=-1.75D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00486 Eigenvalues --- 0.00802 0.00946 0.01213 0.01428 0.01628 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02082 Eigenvalues --- 0.02128 0.02141 0.02165 0.02174 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02254 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02499 0.03115 0.04636 0.04644 Eigenvalues --- 0.04913 0.05110 0.05445 0.05539 0.05583 Eigenvalues --- 0.05730 0.06018 0.06599 0.06721 0.07122 Eigenvalues --- 0.07420 0.08542 0.08566 0.09875 0.12610 Eigenvalues --- 0.15001 0.15571 0.15819 0.15883 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16107 0.16185 0.16882 0.18473 Eigenvalues --- 0.18922 0.19304 0.20780 0.22009 0.22140 Eigenvalues --- 0.22361 0.22961 0.23048 0.23355 0.23859 Eigenvalues --- 0.23976 0.24581 0.24781 0.24853 0.24967 Eigenvalues --- 0.25074 0.25125 0.25815 0.26129 0.26614 Eigenvalues --- 0.27435 0.29348 0.29390 0.29507 0.31125 Eigenvalues --- 0.32484 0.33450 0.34443 0.34489 0.34522 Eigenvalues --- 0.34591 0.34689 0.34819 0.35307 0.35349 Eigenvalues --- 0.35414 0.35442 0.35473 0.35491 0.35605 Eigenvalues --- 0.35693 0.35962 0.36046 0.36373 0.36898 Eigenvalues --- 0.39745 0.40379 0.40944 0.41770 0.42339 Eigenvalues --- 0.42889 0.44221 0.45363 0.45754 0.46523 Eigenvalues --- 0.46747 0.46821 0.47476 0.47525 0.47932 Eigenvalues --- 0.48027 0.48329 0.49102 0.50839 0.51485 Eigenvalues --- 0.52291 0.53696 0.54122 0.56061 0.59249 Eigenvalues --- 0.63482 0.67601 1.25989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.81331016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88508577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24933 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 -0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55468 0.00000 0.00000 0.00002 0.00002 -1.55466 D15 2.58234 0.00000 0.00000 0.00002 0.00002 2.58236 D16 0.54387 0.00000 0.00000 0.00002 0.00002 0.54389 D17 1.55452 0.00000 0.00000 0.00002 0.00002 1.55454 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59163 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63010 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11084 -0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13854 0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09013 0.00000 0.00000 0.00001 0.00001 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11579 D43 -1.03770 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02638 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10964 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10325 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76926 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34384 -0.00000 0.00000 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0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.957105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345250 -0.041473 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939045 7 7 0 2.681256 12.651176 4.565567 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584263 11 6 0 1.459743 12.231671 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110562 6.362920 10.063668 22 6 0 0.820041 5.787066 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265902 5.345649 9.012282 25 6 0 1.325480 5.920911 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884503 6.084720 33 1 0 0.801766 12.632183 3.523105 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210873 8.979435 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020644 6.776333 10.485673 38 1 0 0.630868 5.739813 11.979830 39 1 0 3.190850 4.948607 8.607836 40 1 0 1.513972 5.969748 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519458 3.637547 48 1 0 -1.371462 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852450 0.000000 6 N 5.938703 5.186189 6.195513 3.086656 1.350503 7 N 7.633017 5.326139 5.677852 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141445 9.011229 10.179127 10 C 7.218944 5.844667 6.183118 4.074175 2.083204 11 C 6.596111 4.018616 5.280945 3.827131 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347672 19 C 8.188862 11.582969 12.242068 7.976607 9.179406 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734459 10.829020 6.071504 7.054116 22 C 6.073827 9.959775 11.624416 6.958441 7.964896 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898637 5.606813 7.152394 25 C 4.981851 7.997037 8.962271 4.468944 6.128834 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823275 4.796612 3.125399 33 H 6.776995 3.412358 5.102636 4.320799 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746269 11.360535 6.574103 7.303892 38 H 6.770110 10.822114 12.673206 7.979467 8.812668 39 H 7.122447 9.755119 9.735513 5.795003 7.480534 40 H 4.926399 7.377038 7.952437 3.622011 5.632874 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471318 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445865 0.000000 9 N 9.194540 11.289971 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975850 0.000000 11 C 2.203544 1.322386 5.676601 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945687 3.172180 10.364930 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261235 10.413704 6.486658 1.163213 9.127056 20 C 5.643491 7.883096 2.462904 5.393121 6.869694 21 C 6.555415 8.807129 3.732658 4.832392 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207162 9.422982 5.089862 2.592214 8.191116 24 C 6.385525 8.562507 4.252122 3.510836 7.373244 25 C 5.552425 7.755032 2.871222 4.833495 6.672535 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397565 4.502680 5.181884 11.508995 4.787733 28 C 5.483259 5.080320 6.531368 12.821917 5.635109 29 C 6.175872 5.530409 7.208054 13.915189 6.306042 30 C 5.916241 5.428593 6.690524 13.790192 6.208603 31 C 4.909029 4.873723 5.365996 12.571949 5.434530 32 H 2.101061 2.151171 6.370670 9.683608 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262195 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932592 3.350793 7.717423 8.207883 37 H 6.922176 9.124993 4.073550 5.635899 8.125573 38 H 8.110472 10.341292 5.835948 3.493214 9.152379 39 H 6.645960 8.713736 4.891963 3.494513 7.515598 40 H 5.142946 7.242559 2.525498 5.647372 6.241408 41 H 4.188999 4.576932 4.923689 10.699243 4.595897 42 H 7.123757 6.257274 8.281067 14.916154 7.131720 43 H 6.713177 6.094322 7.452677 14.704722 6.975818 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985386 2.990119 9.638207 6.683627 47 H 6.642788 7.932576 3.470414 10.546422 7.752844 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394388 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386909 6.411889 6.528304 6.146294 6.769053 22 C 9.269065 7.492004 7.594889 7.344592 7.885184 23 C 9.275493 7.683390 7.628972 7.543355 7.934258 24 C 8.393237 6.839695 6.597877 6.599031 6.872929 25 C 7.414739 5.641206 5.342669 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925444 34 H 4.414308 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625739 6.564931 6.820660 6.312885 7.046769 38 H 10.104147 8.352755 8.556438 8.275302 8.863557 39 H 8.646152 7.296862 6.939009 7.074725 7.214807 40 H 6.869371 5.155171 4.627048 4.613647 4.791238 41 H 4.047391 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956509 7.074043 8.928451 7.173713 33 H 5.731540 7.623336 7.225602 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876278 44 H 3.379877 5.139679 5.008895 9.885334 6.130764 45 H 2.556636 3.927238 3.540243 8.132813 4.485812 46 H 2.766988 4.796141 4.187584 8.573773 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922402 6.712253 27 C 8.698111 9.605298 9.359047 8.136742 7.052746 28 C 10.081360 10.988517 10.717455 9.472964 8.413600 29 C 10.846728 11.853564 11.708561 10.518374 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131652 31 C 8.978969 10.109967 10.189791 9.146839 7.884966 32 H 7.949483 8.401460 8.133992 7.370544 6.859988 33 H 9.105765 10.072955 10.137841 9.239499 8.180899 34 H 5.103121 5.998756 5.846269 4.729830 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662786 7.388715 6.406045 42 H 11.923793 12.919524 12.745444 11.534549 10.415747 43 H 11.065129 12.224320 12.325075 11.274991 10.012238 44 H 7.095248 8.253985 8.567305 7.791126 6.554757 45 H 5.426153 6.526784 6.825711 6.107316 4.917485 46 H 6.440693 7.428282 7.307518 6.150606 4.920032 47 H 6.779500 7.936292 8.091805 7.127111 5.814752 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616163 6.435959 7.197627 7.207250 33 H 3.174617 3.708391 4.122275 4.110040 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340702 9.143848 10.514473 11.166420 10.527518 38 H 10.055658 10.629288 12.014874 12.850658 12.390294 39 H 8.144551 8.173859 9.455360 10.592945 10.578261 40 H 5.893369 6.117203 7.455053 8.467707 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995767 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436435 5.219761 47 H 4.007321 4.726408 5.637008 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761246 8.544438 5.215892 5.207856 37 H 9.150440 8.404842 9.278443 5.631464 6.818162 38 H 11.044714 9.156543 10.911011 7.022237 8.942658 39 H 9.441079 7.424493 9.518379 5.019110 8.084069 40 H 7.126766 6.495606 7.597891 2.752079 5.630501 41 H 3.369655 5.280513 4.270780 3.172618 4.523839 42 H 3.390749 7.978801 4.877120 6.933497 6.066686 43 H 2.136509 7.995335 4.120215 6.556890 4.579166 44 H 2.813194 5.156272 2.673723 3.644924 2.556435 45 H 4.109457 4.603102 3.785193 2.558545 3.022976 46 H 4.246882 7.426934 6.270695 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062205 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324226 5.425743 42 H 11.096140 12.249468 13.922000 11.567506 9.485535 43 H 9.734758 11.177375 13.144217 11.543574 9.235695 44 H 6.030577 7.107202 9.061259 8.306257 6.113487 45 H 4.832612 5.528746 7.345060 6.678530 4.606695 46 H 5.807059 6.876306 8.453200 6.377303 4.041494 47 H 5.372209 6.965021 8.865000 7.545785 5.158441 48 H 6.702997 8.111931 9.924023 8.087202 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824723 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658446090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000082 0.000000694 0.000000402 2 9 0.000000349 0.000001097 0.000000665 3 9 -0.000000428 0.000000319 -0.000000132 4 8 -0.000000095 -0.000000080 -0.000000123 5 7 0.000000638 -0.000000285 0.000000463 6 7 0.000000678 -0.000000520 0.000000161 7 7 0.000001270 -0.000000561 0.000000498 8 7 -0.000000096 0.000000062 -0.000000175 9 7 -0.000000410 -0.000002068 -0.000001152 10 6 0.000000942 -0.000000677 0.000000093 11 6 0.000000873 -0.000000174 0.000000478 12 6 0.000000551 0.000000250 0.000000340 13 6 -0.000000034 0.000000310 0.000000179 14 6 -0.000000184 0.000000606 0.000000157 15 6 -0.000000684 0.000000870 -0.000000010 16 6 -0.000000234 0.000000473 0.000000160 17 6 -0.000000103 0.000000313 0.000000084 18 6 -0.000000170 -0.000000027 -0.000000074 19 6 -0.000000427 -0.000001661 -0.000001029 20 6 -0.000000171 -0.000000480 -0.000000389 21 6 -0.000000051 -0.000000657 -0.000000246 22 6 -0.000000093 -0.000001070 -0.000000518 23 6 -0.000000236 -0.000001347 -0.000000731 24 6 -0.000000438 -0.000001137 -0.000000700 25 6 -0.000000399 -0.000000703 -0.000000588 26 6 -0.000000029 0.000000531 0.000000206 27 6 -0.000000215 0.000000320 0.000000042 28 6 -0.000000314 0.000000572 0.000000037 29 6 -0.000000096 0.000000885 0.000000338 30 6 0.000000073 0.000001084 0.000000586 31 6 0.000000082 0.000000929 0.000000435 32 1 0.000001006 -0.000001158 0.000000098 33 1 0.000000889 0.000000229 0.000000582 34 1 -0.000000167 -0.000000144 -0.000000144 35 1 -0.000000021 0.000000950 0.000000402 36 1 -0.000000001 0.000000292 0.000000122 37 1 0.000000136 -0.000000483 -0.000000114 38 1 0.000000012 -0.000001177 -0.000000508 39 1 -0.000000620 -0.000001323 -0.000000967 40 1 -0.000000499 -0.000000609 -0.000000568 41 1 -0.000000342 0.000000037 -0.000000162 42 1 -0.000000162 0.000001042 0.000000365 43 1 0.000000202 0.000001392 0.000000726 44 1 0.000000655 0.000000470 0.000000627 45 1 0.000000542 0.000000049 0.000000313 46 1 -0.000000785 0.000000536 -0.000000227 47 1 -0.000000784 0.000001044 -0.000000016 48 1 -0.000000691 0.000000987 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000034 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= 1.36D-12 DEPred=-1.96D-11 R=-6.97D-02 Trust test=-6.97D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00400 0.00508 Eigenvalues --- 0.00797 0.00943 0.01200 0.01433 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02082 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02243 0.02253 0.02267 0.02300 0.02396 Eigenvalues --- 0.02485 0.02498 0.03112 0.04631 0.04643 Eigenvalues --- 0.04890 0.05107 0.05452 0.05538 0.05581 Eigenvalues --- 0.05754 0.06009 0.06581 0.06720 0.07127 Eigenvalues --- 0.07421 0.08535 0.08571 0.09868 0.12609 Eigenvalues --- 0.14990 0.15561 0.15808 0.15883 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16107 0.16188 0.16890 0.18442 Eigenvalues --- 0.18896 0.19312 0.20710 0.22003 0.22093 Eigenvalues --- 0.22338 0.22960 0.23022 0.23364 0.23862 Eigenvalues --- 0.23976 0.24579 0.24777 0.24849 0.24970 Eigenvalues --- 0.25073 0.25128 0.25818 0.26136 0.26608 Eigenvalues --- 0.27428 0.29359 0.29407 0.29508 0.31133 Eigenvalues --- 0.32470 0.33461 0.34435 0.34483 0.34520 Eigenvalues --- 0.34582 0.34689 0.34818 0.35301 0.35345 Eigenvalues --- 0.35414 0.35443 0.35473 0.35491 0.35600 Eigenvalues --- 0.35691 0.35962 0.36058 0.36372 0.36899 Eigenvalues --- 0.39742 0.40362 0.40901 0.41766 0.42338 Eigenvalues --- 0.42873 0.44202 0.45361 0.45720 0.46525 Eigenvalues --- 0.46725 0.46819 0.47494 0.47513 0.47923 Eigenvalues --- 0.48015 0.48345 0.49089 0.50832 0.51434 Eigenvalues --- 0.52242 0.53687 0.54115 0.56078 0.59240 Eigenvalues --- 0.63525 0.67570 1.25965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.20552174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90022868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.873347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391331 9.345237 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941220 5.939060 7 7 0 2.681283 12.651149 4.565563 8 7 0 -0.489327 7.380104 6.492308 9 7 0 3.766283 4.199790 11.972320 10 6 0 3.039742 11.827500 5.584275 11 6 0 1.459769 12.231652 4.281604 12 6 0 -0.109699 10.439044 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119391 3.455923 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110579 6.362885 10.063664 22 6 0 0.820026 5.787034 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265923 5.345693 9.012287 25 6 0 1.325498 5.920952 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709454 0.659611 29 6 0 0.339172 10.493152 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884485 6.084741 33 1 0 0.801804 12.632159 3.523082 34 1 0 0.898479 7.980579 5.330080 35 1 0 -2.210877 8.979443 4.143989 36 1 0 -2.733843 7.070018 8.960872 37 1 0 -1.020676 6.776265 10.485667 38 1 0 0.630840 5.739752 11.979821 39 1 0 3.190885 4.948683 8.607844 40 1 0 1.514004 5.969816 7.105386 41 1 0 1.960988 8.672032 2.421736 42 1 0 0.462293 10.806134 -0.986515 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941704 11.087870 4.836170 45 1 0 -0.251744 10.115181 6.146550 46 1 0 -0.490044 6.497025 3.635562 47 1 0 -2.265124 6.519466 3.637552 48 1 0 -1.371475 7.427378 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884225 5.610093 2.852444 0.000000 6 N 5.938702 5.186195 6.195534 3.086660 1.350503 7 N 7.633027 5.326151 5.677847 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384990 9 N 9.349224 12.699490 13.141440 9.011227 10.179114 10 C 7.218946 5.844676 6.183134 4.074170 2.083204 11 C 6.596125 4.018626 5.280931 3.827114 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775469 4.072177 5.347671 19 C 8.188863 11.582969 12.242063 7.976604 9.179393 20 C 3.982864 7.642706 9.471928 4.748865 6.060384 21 C 4.699270 8.734473 10.829028 6.071515 7.054138 22 C 6.073827 9.959786 11.624422 6.958450 7.964912 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316361 9.898622 5.606799 7.152358 25 C 4.981853 7.997026 8.962256 4.468928 6.128798 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919652 6.823300 4.796609 3.125399 33 H 6.777015 3.412369 5.102601 4.320777 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851082 37 H 4.423457 8.746294 11.360553 6.574125 7.303937 38 H 6.770109 10.822131 12.673218 7.979481 8.812698 39 H 7.122449 9.755100 9.735488 5.794979 7.480478 40 H 4.926403 7.377017 7.952410 3.621977 5.632812 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444167 44 H 4.150766 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189939 47 H 3.463534 4.388896 6.572885 3.945793 5.962632 48 H 4.611345 3.467518 4.882060 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194520 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434926 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172183 10.364935 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378640 1.378670 6.862467 6.560368 19 C 8.261216 10.413676 6.486658 1.163213 9.127027 20 C 5.643479 7.883084 2.462904 5.393121 6.869679 21 C 6.555431 8.807149 3.732662 4.832392 7.736373 22 C 7.280700 9.532495 4.877859 3.510305 8.355126 23 C 7.207145 9.422958 5.089863 2.592214 8.191091 24 C 6.385480 8.562451 4.252120 3.510836 7.373187 25 C 5.552379 7.754979 2.871219 4.833496 6.672479 26 C 4.023524 4.382583 4.427012 11.345338 4.659436 27 C 4.397582 4.502674 5.181883 11.508991 4.787744 28 C 5.483279 5.080318 6.531367 12.821913 5.635124 29 C 6.175890 5.530414 7.208054 13.915186 6.306059 30 C 5.916255 5.428602 6.690524 13.790190 6.208618 31 C 4.909040 4.873731 5.365997 12.571947 5.434542 32 H 2.101061 2.151171 6.370655 9.683568 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262193 5.057381 1.907184 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207882 37 H 6.922215 9.125041 4.073557 5.635898 8.125614 38 H 8.110496 10.341322 5.835951 3.493214 9.152404 39 H 6.645894 8.713651 4.891959 3.494514 7.515514 40 H 5.142872 7.242475 2.525492 5.647371 6.241323 41 H 4.189017 4.576920 4.923686 10.699239 4.595905 42 H 7.123775 6.257281 8.281066 14.916150 7.131739 43 H 6.713190 6.094336 7.452678 14.704720 6.975834 44 H 3.262785 3.955136 4.085947 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985375 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752842 48 H 6.086693 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681097 4.387804 4.270113 3.670762 4.346680 19 C 10.394369 8.972017 8.927986 8.919926 9.263364 20 C 7.400315 5.369022 5.282777 4.933532 5.478279 21 C 8.386933 6.411913 6.528317 6.146298 6.769050 22 C 9.269081 7.492023 7.594899 7.344596 7.885182 23 C 9.275478 7.683390 7.628971 7.543356 7.934261 24 C 8.393193 6.839676 6.597865 6.599029 6.872937 25 C 7.414697 5.641186 5.342655 5.237057 5.562505 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925433 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747490 5.877008 4.951738 5.671654 37 H 8.625790 6.564974 6.820684 6.312893 7.046763 38 H 10.104180 8.352784 8.556454 8.275307 8.863553 39 H 8.646084 7.296830 6.938988 7.074720 7.214819 40 H 6.869300 5.155131 4.627020 4.613641 4.791254 41 H 4.047373 3.828738 2.726234 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013393 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882955 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956502 7.074029 8.928414 7.173693 33 H 5.731543 7.623353 7.225606 11.307122 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139696 5.008906 9.885336 6.130772 45 H 2.556637 3.927248 3.540250 8.132815 4.485818 46 H 2.766988 4.796136 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435866 5.582050 48 H 3.436362 5.706846 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031113 7.922390 6.712239 27 C 8.698120 9.605306 9.359044 8.136728 7.052731 28 C 10.081369 10.988524 10.717452 9.472950 8.413586 29 C 10.846739 11.853573 11.708559 10.518361 9.377562 30 C 10.332330 11.439320 11.457320 10.361676 9.131640 31 C 8.978982 10.109977 10.189790 9.146828 7.884955 32 H 7.949493 8.401462 8.133959 7.370477 6.859927 33 H 9.105792 10.072974 10.137829 9.239459 8.180861 34 H 5.103131 5.998764 5.846268 4.729818 3.535620 35 H 6.804424 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388700 6.406029 42 H 11.923803 12.919532 12.745442 11.534536 10.415734 43 H 11.065141 12.224330 12.325075 11.274980 10.012227 44 H 7.095276 8.254008 8.567309 7.791111 6.554742 45 H 5.426180 6.526807 6.825714 6.107300 4.917466 46 H 6.440690 7.428281 7.307523 6.150617 4.920044 47 H 6.779491 7.936286 8.091809 7.127125 5.814766 48 H 7.831951 8.934989 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197650 7.207269 33 H 3.174599 3.708361 4.122244 4.110018 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340725 9.143868 10.514492 11.166441 10.527541 38 H 10.055674 10.629302 12.014888 12.850672 12.390310 39 H 8.144529 8.173835 9.455336 10.592923 10.578240 40 H 5.893343 6.117175 7.455027 8.467683 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192201 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544459 5.215893 5.207856 37 H 9.150464 8.404879 9.278497 5.631483 6.818170 38 H 11.044730 9.156564 10.911047 7.022250 8.942663 39 H 9.441059 7.424398 9.518315 5.019089 8.084062 40 H 7.126743 6.495515 7.597825 2.752045 5.630494 41 H 3.369655 5.280528 4.270747 3.172617 4.523839 42 H 3.390749 7.978826 4.877099 6.933497 6.066688 43 H 2.136509 7.995354 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426933 6.270678 2.645811 3.063032 47 H 4.426061 8.601740 6.839895 3.874001 2.512152 48 H 3.062202 7.887414 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085859 7.324200 5.425712 42 H 11.096141 12.249489 13.922015 11.567483 9.485511 43 H 9.734763 11.177398 13.144234 11.543554 9.235674 44 H 6.030594 7.107248 9.061292 8.306229 6.113454 45 H 4.832623 5.528793 7.345093 6.678500 4.606656 46 H 5.807054 6.876298 8.453195 6.377319 4.041514 47 H 5.372200 6.965003 8.864988 7.545806 5.158468 48 H 6.702992 8.111928 9.924021 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904940 4.824721 48 H 3.557341 5.128178 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660725943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000743 0.000000304 2 9 0.000000315 0.000001100 0.000000665 3 9 -0.000000456 0.000000343 -0.000000134 4 8 -0.000000162 -0.000000032 -0.000000202 5 7 0.000000806 -0.000000006 0.000000264 6 7 0.000000811 -0.000000657 0.000000239 7 7 0.000000888 -0.000000468 0.000000233 8 7 -0.000000296 0.000000071 -0.000000043 9 7 -0.000000432 -0.000002055 -0.000001170 10 6 0.000000908 -0.000000930 0.000000324 11 6 0.000000871 -0.000000104 0.000000511 12 6 0.000000524 0.000000093 0.000000361 13 6 0.000000100 0.000000425 0.000000146 14 6 -0.000000191 0.000000608 0.000000200 15 6 -0.000000635 0.000000802 -0.000000015 16 6 -0.000000055 0.000000443 0.000000107 17 6 0.000000035 0.000000307 0.000000059 18 6 -0.000000087 -0.000000104 -0.000000040 19 6 -0.000000274 -0.000001772 -0.000000897 20 6 -0.000000205 -0.000000455 -0.000000314 21 6 -0.000000022 -0.000000632 -0.000000382 22 6 -0.000000074 -0.000001032 -0.000000532 23 6 -0.000000391 -0.000001259 -0.000000767 24 6 -0.000000503 -0.000001131 -0.000000849 25 6 -0.000000397 -0.000000755 -0.000000517 26 6 0.000000005 0.000000516 0.000000227 27 6 -0.000000210 0.000000342 0.000000008 28 6 -0.000000277 0.000000504 0.000000132 29 6 -0.000000109 0.000000916 0.000000302 30 6 0.000000078 0.000001100 0.000000515 31 6 0.000000100 0.000000925 0.000000493 32 1 0.000001074 -0.000001129 0.000000114 33 1 0.000000967 0.000000176 0.000000679 34 1 -0.000000201 -0.000000160 -0.000000075 35 1 -0.000000041 0.000000962 0.000000389 36 1 0.000000040 0.000000272 0.000000169 37 1 0.000000130 -0.000000434 -0.000000117 38 1 0.000000039 -0.000001169 -0.000000497 39 1 -0.000000622 -0.000001353 -0.000000942 40 1 -0.000000530 -0.000000623 -0.000000575 41 1 -0.000000350 0.000000059 -0.000000187 42 1 -0.000000159 0.000001038 0.000000366 43 1 0.000000190 0.000001393 0.000000731 44 1 0.000000650 0.000000464 0.000000561 45 1 0.000000529 0.000000073 0.000000367 46 1 -0.000000814 0.000000549 -0.000000240 47 1 -0.000000808 0.000001034 -0.000000011 48 1 -0.000000696 0.000000999 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000034 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= -4.41D-11 DEPred=-9.87D-12 R= 4.47D+00 Trust test= 4.47D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00488 Eigenvalues --- 0.00801 0.00946 0.01212 0.01429 0.01628 Eigenvalues --- 0.01797 0.01922 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02254 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02499 0.03115 0.04636 0.04643 Eigenvalues --- 0.04911 0.05109 0.05445 0.05539 0.05583 Eigenvalues --- 0.05733 0.06020 0.06596 0.06720 0.07124 Eigenvalues --- 0.07421 0.08541 0.08568 0.09876 0.12611 Eigenvalues --- 0.15001 0.15569 0.15818 0.15886 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16108 0.16187 0.16885 0.18480 Eigenvalues --- 0.18927 0.19306 0.20755 0.22009 0.22135 Eigenvalues --- 0.22364 0.22961 0.23050 0.23355 0.23856 Eigenvalues --- 0.23975 0.24578 0.24781 0.24852 0.24969 Eigenvalues --- 0.25074 0.25126 0.25816 0.26135 0.26614 Eigenvalues --- 0.27434 0.29359 0.29392 0.29509 0.31128 Eigenvalues --- 0.32474 0.33455 0.34443 0.34489 0.34521 Eigenvalues --- 0.34592 0.34689 0.34819 0.35307 0.35350 Eigenvalues --- 0.35414 0.35442 0.35474 0.35491 0.35605 Eigenvalues --- 0.35693 0.35961 0.36046 0.36368 0.36906 Eigenvalues --- 0.39746 0.40383 0.40943 0.41771 0.42338 Eigenvalues --- 0.42886 0.44219 0.45364 0.45757 0.46519 Eigenvalues --- 0.46752 0.46822 0.47484 0.47530 0.47928 Eigenvalues --- 0.48026 0.48339 0.49098 0.50834 0.51472 Eigenvalues --- 0.52275 0.53691 0.54118 0.56065 0.59257 Eigenvalues --- 0.63510 0.67594 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.94148753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88851851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.088749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391340 9.345249 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681258 12.651173 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584264 11 6 0 1.459746 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787063 10.912858 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265904 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084722 33 1 0 0.801770 12.632181 3.523103 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070026 8.960874 37 1 0 -1.020647 6.776327 10.485672 38 1 0 0.630865 5.739807 11.979829 39 1 0 3.190853 4.948614 8.607837 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371464 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884221 5.610090 2.852449 0.000000 6 N 5.938702 5.186190 6.195515 3.086656 1.350503 7 N 7.633018 5.326140 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141445 9.011229 10.179126 10 C 7.218944 5.844668 6.183120 4.074175 2.083204 11 C 6.596111 4.018617 5.280944 3.827130 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597494 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188862 11.582969 12.242067 7.976606 9.179404 20 C 3.982864 7.642703 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959776 11.624416 6.958441 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316370 9.898636 5.606811 7.152390 25 C 4.981851 7.997036 8.962270 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919643 6.823278 4.796611 3.125399 33 H 6.776996 3.412359 5.102633 4.320797 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746272 11.360537 6.574105 7.303896 38 H 6.770110 10.822115 12.673207 7.979468 8.812670 39 H 7.122447 9.755117 9.735511 5.795000 7.480529 40 H 4.926400 7.377036 7.952434 3.622008 5.632868 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150749 2.316429 6.159331 3.361936 2.072204 45 H 3.497290 3.846047 6.772763 2.721189 2.044555 46 H 4.208518 4.651709 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194538 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207160 9.422979 5.089862 2.592214 8.191114 24 C 6.385521 8.562501 4.252122 3.510836 7.373238 25 C 5.552420 7.755027 2.871222 4.833495 6.672529 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530409 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208604 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057396 1.907185 8.163213 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932593 3.350793 7.717423 8.207883 37 H 6.922180 9.124997 4.073551 5.635899 8.125576 38 H 8.110473 10.341295 5.835948 3.493214 9.152381 39 H 6.645954 8.713728 4.891962 3.494513 7.515590 40 H 5.142939 7.242551 2.525498 5.647372 6.241400 41 H 4.189001 4.576930 4.923688 10.699242 4.595898 42 H 7.123759 6.257275 8.281067 14.916153 7.131722 43 H 6.713178 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386911 6.411891 6.528306 6.146294 6.769053 22 C 9.269066 7.492006 7.594890 7.344592 7.885183 23 C 9.275491 7.683390 7.628971 7.543355 7.934258 24 C 8.393232 6.839693 6.597876 6.599031 6.872929 25 C 7.414735 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601526 4.874302 5.925443 34 H 4.414306 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951738 5.671659 37 H 8.625744 6.564935 6.820662 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646146 7.296859 6.939007 7.074724 7.214808 40 H 6.869365 5.155168 4.627045 4.613646 4.791240 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074041 8.928447 7.173711 33 H 5.731540 7.623337 7.225602 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008896 9.885335 6.130765 45 H 2.556636 3.927239 3.540244 8.132814 4.485812 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582049 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136741 7.052744 28 C 10.081361 10.988517 10.717454 9.472963 8.413598 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332319 11.439311 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133988 7.370537 6.859982 33 H 9.105768 10.072957 10.137839 9.239495 8.180896 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791124 6.554756 45 H 5.426155 6.526787 6.825711 6.107314 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936291 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197630 7.207252 33 H 3.174616 3.708388 4.122272 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143850 10.514474 11.166422 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173857 9.455357 10.592943 10.578259 40 H 5.893366 6.117201 7.455051 8.467705 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192203 3.926326 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544440 5.215892 5.207856 37 H 9.150443 8.404845 9.278448 5.631466 6.818162 38 H 11.044715 9.156544 10.911014 7.022238 8.942658 39 H 9.441077 7.424484 9.518373 5.019108 8.084068 40 H 7.126764 6.495597 7.597885 2.752076 5.630500 41 H 3.369655 5.280514 4.270777 3.172618 4.523839 42 H 3.390749 7.978804 4.877119 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426933 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425740 42 H 11.096140 12.249470 13.922001 11.567503 9.485533 43 H 9.734759 11.177377 13.144218 11.543572 9.235693 44 H 6.030578 7.107206 9.061262 8.306254 6.113484 45 H 4.832613 5.528751 7.345063 6.678527 4.606692 46 H 5.807059 6.876305 8.453199 6.377304 4.041496 47 H 5.372209 6.965019 8.864999 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658887730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000017 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 729 43. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000028 0.000000708 0.000000372 2 9 0.000000338 0.000001103 0.000000667 3 9 -0.000000435 0.000000321 -0.000000130 4 8 -0.000000122 -0.000000067 -0.000000111 5 7 0.000000684 -0.000000278 0.000000467 6 7 0.000000653 -0.000000488 0.000000103 7 7 0.000001255 -0.000000498 0.000000436 8 7 -0.000000169 0.000000067 -0.000000119 9 7 -0.000000465 -0.000002032 -0.000001201 10 6 0.000000937 -0.000000761 0.000000181 11 6 0.000000858 -0.000000215 0.000000506 12 6 0.000000559 0.000000242 0.000000361 13 6 -0.000000012 0.000000326 0.000000174 14 6 -0.000000191 0.000000634 0.000000153 15 6 -0.000000665 0.000000851 -0.000000016 16 6 -0.000000145 0.000000448 0.000000168 17 6 -0.000000061 0.000000286 0.000000120 18 6 -0.000000137 -0.000000017 -0.000000145 19 6 -0.000000158 -0.000001835 -0.000000787 20 6 -0.000000184 -0.000000486 -0.000000353 21 6 -0.000000055 -0.000000644 -0.000000311 22 6 -0.000000239 -0.000001004 -0.000000470 23 6 -0.000000340 -0.000001280 -0.000000813 24 6 -0.000000423 -0.000001121 -0.000000883 25 6 -0.000000448 -0.000000687 -0.000000584 26 6 -0.000000031 0.000000525 0.000000215 27 6 -0.000000225 0.000000327 0.000000041 28 6 -0.000000296 0.000000555 0.000000048 29 6 -0.000000109 0.000000893 0.000000333 30 6 0.000000069 0.000001089 0.000000573 31 6 0.000000103 0.000000919 0.000000446 32 1 0.000001015 -0.000001143 0.000000091 33 1 0.000000900 0.000000223 0.000000578 34 1 -0.000000162 -0.000000144 -0.000000157 35 1 -0.000000029 0.000000946 0.000000400 36 1 0.000000007 0.000000291 0.000000121 37 1 0.000000140 -0.000000491 -0.000000117 38 1 0.000000026 -0.000001199 -0.000000480 39 1 -0.000000586 -0.000001329 -0.000000950 40 1 -0.000000496 -0.000000599 -0.000000555 41 1 -0.000000337 0.000000037 -0.000000169 42 1 -0.000000161 0.000001041 0.000000365 43 1 0.000000203 0.000001392 0.000000727 44 1 0.000000649 0.000000471 0.000000615 45 1 0.000000538 0.000000049 0.000000311 46 1 -0.000000795 0.000000538 -0.000000230 47 1 -0.000000792 0.000001042 -0.000000012 48 1 -0.000000693 0.000000990 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000041 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 3.46D-11 DEPred=-8.09D-12 R=-4.27D+00 Trust test=-4.27D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00518 Eigenvalues --- 0.00795 0.00942 0.01193 0.01435 0.01627 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02082 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02243 0.02253 0.02267 0.02300 0.02395 Eigenvalues --- 0.02485 0.02498 0.03110 0.04631 0.04644 Eigenvalues --- 0.04882 0.05109 0.05454 0.05539 0.05580 Eigenvalues --- 0.05763 0.06004 0.06573 0.06720 0.07131 Eigenvalues --- 0.07422 0.08536 0.08572 0.09864 0.12615 Eigenvalues --- 0.15009 0.15557 0.15813 0.15888 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16107 0.16191 0.16892 0.18427 Eigenvalues --- 0.18897 0.19311 0.20726 0.22000 0.22077 Eigenvalues --- 0.22322 0.22960 0.23021 0.23367 0.23860 Eigenvalues --- 0.23975 0.24570 0.24778 0.24850 0.24969 Eigenvalues --- 0.25073 0.25128 0.25819 0.26137 0.26614 Eigenvalues --- 0.27431 0.29365 0.29407 0.29511 0.31135 Eigenvalues --- 0.32466 0.33461 0.34433 0.34481 0.34519 Eigenvalues --- 0.34577 0.34689 0.34818 0.35304 0.35346 Eigenvalues --- 0.35414 0.35442 0.35474 0.35491 0.35601 Eigenvalues --- 0.35691 0.35962 0.36057 0.36366 0.36913 Eigenvalues --- 0.39740 0.40372 0.41000 0.41785 0.42332 Eigenvalues --- 0.42872 0.44192 0.45364 0.45640 0.46507 Eigenvalues --- 0.46732 0.46819 0.47493 0.47525 0.47923 Eigenvalues --- 0.48018 0.48350 0.49077 0.50827 0.51417 Eigenvalues --- 0.52231 0.53680 0.54111 0.56076 0.59246 Eigenvalues --- 0.63550 0.67570 1.25993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.53056817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89952963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13854 D37 0.97598 0.00000 0.00000 -0.00001 -0.00001 0.97598 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03770 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 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3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.589632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391327 9.345232 -0.041480 4 8 0 1.083779 8.428254 4.480559 5 7 0 1.110906 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939065 7 7 0 2.681291 12.651141 4.565562 8 7 0 -0.489327 7.380107 6.492310 9 7 0 3.766285 4.199793 11.972321 10 6 0 3.039745 11.827496 5.584278 11 6 0 1.459778 12.231646 4.281599 12 6 0 -0.109698 10.439046 5.114162 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344518 4.379680 15 6 0 -1.369749 7.119393 3.455925 16 6 0 -1.475308 7.895683 5.810245 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981168 4.681843 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110586 6.362872 10.063663 22 6 0 0.820020 5.787021 10.912853 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265931 5.345709 9.012289 25 6 0 1.325505 5.920967 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188353 9.284798 1.974628 28 6 0 1.303020 9.709451 0.659609 29 6 0 0.339169 10.493150 0.044163 30 6 0 -0.779368 10.860556 0.785694 31 6 0 -0.891915 10.436118 2.099970 32 1 0 3.997286 11.884481 6.084748 33 1 0 0.801816 12.632152 3.523073 34 1 0 0.898478 7.980580 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733845 7.070015 8.960871 37 1 0 -1.020689 6.776240 10.485664 38 1 0 0.630828 5.739728 11.979818 39 1 0 3.190898 4.948709 8.607847 40 1 0 1.514016 5.969841 7.105390 41 1 0 1.960985 8.672029 2.421734 42 1 0 0.462290 10.806131 -0.986517 43 1 0 -1.565892 11.471805 0.357049 44 1 0 -0.941702 11.087874 4.836169 45 1 0 -0.251744 10.115184 6.146549 46 1 0 -0.490048 6.497027 3.635563 47 1 0 -2.265127 6.519469 3.637555 48 1 0 -1.371479 7.427380 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447018 3.884227 5.610095 2.852442 0.000000 6 N 5.938702 5.186196 6.195542 3.086661 1.350503 7 N 7.633031 5.326154 5.677847 4.515756 2.192192 8 N 2.556052 5.270885 7.406098 2.760510 4.384988 9 N 9.349224 12.699491 13.141440 9.011227 10.179112 10 C 7.218947 5.844679 6.183141 4.074168 2.083204 11 C 6.596129 4.018629 5.280927 3.827108 1.345686 12 C 4.088704 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715537 3.808649 5.597489 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714637 6.346403 9.526116 4.977105 5.927563 18 C 2.543225 6.358972 8.775469 4.072177 5.347672 19 C 8.188864 11.582970 12.242063 7.976605 9.179392 20 C 3.982864 7.642707 9.471928 4.748866 6.060384 21 C 4.699270 8.734478 10.829032 6.071520 7.054148 22 C 6.073826 9.959791 11.624425 6.958454 7.964920 23 C 6.764675 10.225738 11.204116 6.763245 8.012185 24 C 6.297187 9.316358 9.898618 5.606794 7.152347 25 C 4.981854 7.997023 8.962252 4.468923 6.128786 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595402 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919655 6.823310 4.796609 3.125399 33 H 6.777023 3.412371 5.102590 4.320769 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249759 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851085 37 H 4.423456 8.746303 11.360560 6.574133 7.303955 38 H 6.770108 10.822138 12.673224 7.979488 8.812711 39 H 7.122450 9.755094 9.735480 5.794971 7.480460 40 H 4.926405 7.377010 7.952401 3.621965 5.632790 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877530 4.504718 2.597788 5.994119 6.125372 43 H 7.374190 2.555517 4.510069 5.769515 5.444170 44 H 4.150772 2.316428 6.159329 3.361936 2.072206 45 H 3.497301 3.846043 6.772765 2.721191 2.044554 46 H 4.208510 4.651708 5.471310 2.630701 5.189938 47 H 3.463530 4.388896 6.572883 3.945794 5.962631 48 H 4.611343 3.467518 4.882058 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445850 0.000000 9 N 9.194516 11.289933 7.632507 0.000000 10 C 1.321801 1.358184 5.749620 9.975811 0.000000 11 C 2.203544 1.322387 5.676591 11.356841 2.087248 12 C 2.434925 3.603325 3.376465 10.049173 3.473873 13 C 3.297992 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743629 6.945679 3.172183 10.364937 6.792625 16 C 4.717827 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044454 2.306736 7.760533 7.354309 18 C 5.252826 7.378639 1.378670 6.862468 6.560366 19 C 8.261212 10.413669 6.486659 1.163213 9.127020 20 C 5.643477 7.883081 2.462904 5.393122 6.869675 21 C 6.555438 8.807157 3.732663 4.832392 7.736380 22 C 7.280706 9.532501 4.877860 3.510305 8.355131 23 C 7.207141 9.422952 5.089863 2.592214 8.191084 24 C 6.385466 8.562433 4.252119 3.510837 7.373169 25 C 5.552364 7.754962 2.871217 4.833496 6.672461 26 C 4.023528 4.382583 4.427012 11.345339 4.659440 27 C 4.397588 4.502674 5.181882 11.508991 4.787749 28 C 5.483286 5.080319 6.531366 12.821913 5.635131 29 C 6.175896 5.530417 7.208053 13.915186 6.306066 30 C 5.916260 5.428606 6.690524 13.790191 6.208624 31 C 4.909044 4.873733 5.365997 12.571948 5.434546 32 H 2.101061 2.151171 6.370650 9.683558 1.081944 33 H 3.232408 2.149318 6.169877 12.299697 3.147119 34 H 3.262192 5.057376 1.907183 8.163213 4.410034 35 H 5.086770 6.131263 3.322081 10.947800 6.144498 36 H 6.908764 8.932604 3.350793 7.717428 8.207883 37 H 6.922231 9.125061 4.073559 5.635898 8.125632 38 H 8.110508 10.341336 5.835953 3.493214 9.152416 39 H 6.645872 8.713623 4.891958 3.494514 7.515486 40 H 5.142847 7.242447 2.525490 5.647372 6.241294 41 H 4.189023 4.576917 4.923685 10.699239 4.595909 42 H 7.123782 6.257284 8.281066 14.916151 7.131746 43 H 6.713194 6.094340 7.452678 14.704721 6.975839 44 H 3.262784 3.955137 4.085949 10.978865 4.118085 45 H 2.525231 4.187278 2.767064 9.223667 3.752607 46 H 5.647849 6.985372 2.990123 9.638215 6.683624 47 H 6.642790 7.932569 3.470417 10.546429 7.752841 48 H 6.086696 6.954836 4.179220 11.326925 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214555 4.789577 4.817717 3.915581 4.672529 18 C 6.681098 4.387807 4.270114 3.670762 4.346679 19 C 10.394366 8.972018 8.927987 8.919927 9.263365 20 C 7.400315 5.369024 5.282778 4.933533 5.478279 21 C 8.386943 6.411923 6.528323 6.146300 6.769048 22 C 9.269089 7.492031 7.594904 7.344597 7.885181 23 C 9.275475 7.683391 7.628972 7.543356 7.934262 24 C 8.393178 6.839670 6.597861 6.599028 6.872940 25 C 7.414683 5.641179 5.342651 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534615 3.622773 3.664301 28 C 4.416431 4.729812 3.809708 4.770106 4.655263 29 C 4.715295 5.090118 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114036 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601512 4.874298 5.925429 34 H 4.414287 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131697 5.747494 5.877009 4.951738 5.671652 37 H 8.625810 6.564990 6.820693 6.312896 7.046761 38 H 10.104194 8.352796 8.556461 8.275309 8.863552 39 H 8.646061 7.296819 6.938981 7.074718 7.214823 40 H 6.869275 5.155116 4.627010 4.613639 4.791259 41 H 4.047367 3.828739 2.726234 3.862666 3.817593 42 H 5.547984 6.138420 5.438442 6.176501 6.056705 43 H 5.013395 5.081064 4.701136 5.099707 5.346494 44 H 2.717143 1.091095 2.189656 2.811256 4.223403 45 H 3.299509 1.091278 2.177370 2.732912 4.179014 46 H 6.091391 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171265 1.092978 48 H 5.882953 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519517 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907193 9.546559 30 C 5.875451 8.224462 7.967938 12.730874 9.097430 31 C 4.534347 6.862832 6.616153 11.491682 7.770012 32 H 6.777548 7.956500 7.074025 8.928405 7.173687 33 H 5.731543 7.623359 7.225608 11.307119 8.092889 34 H 2.423350 4.173125 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940741 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035286 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521826 8.787499 8.671945 13.627234 9.876280 44 H 3.379889 5.139702 5.008910 9.885338 6.130776 45 H 2.556637 3.927253 3.540253 8.132817 4.485821 46 H 2.766988 4.796134 4.187583 8.573780 5.083939 47 H 2.690421 4.482089 4.395356 9.435867 5.582049 48 H 3.436362 5.706845 5.403190 10.241514 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036404 9.077350 9.031113 7.922386 6.712235 27 C 8.698125 9.605310 9.359044 8.136724 7.052726 28 C 10.081374 10.988528 10.717452 9.472946 8.413581 29 C 10.846743 11.853577 11.708559 10.518357 9.377558 30 C 10.332334 11.439325 11.457320 10.361672 9.131636 31 C 8.978987 10.109981 10.189791 9.146825 7.884951 32 H 7.949499 8.401466 8.133951 7.370456 6.859907 33 H 9.105803 10.072983 10.137827 9.239446 8.180849 34 H 5.103136 5.998768 5.846268 4.729814 3.535615 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040142 8.662782 7.388695 6.406024 42 H 11.923808 12.919536 12.745442 11.534532 10.415730 43 H 11.065146 12.224334 12.325075 11.274977 10.012224 44 H 7.095286 8.254017 8.567311 7.791107 6.554737 45 H 5.426191 6.526816 6.825716 6.107295 4.917460 46 H 6.440688 7.428280 7.307524 6.150621 4.920047 47 H 6.779486 7.936282 8.091809 7.127129 5.814771 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616186 6.435990 7.197659 7.207276 33 H 3.174593 3.708351 4.122234 4.110011 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340733 9.143876 10.514500 11.166449 10.527549 38 H 10.055680 10.629308 12.014894 12.850679 12.390317 39 H 8.144522 8.173827 9.455328 10.592916 10.578234 40 H 5.893333 6.117166 7.455018 8.467674 8.313679 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653409 4.731919 5.436428 5.219755 47 H 4.007319 4.726404 5.637004 5.956925 5.402372 48 H 2.666398 3.192200 3.926322 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471515 0.000000 33 H 3.117133 4.163198 0.000000 34 H 4.434949 5.041089 4.991165 0.000000 35 H 2.835414 7.123697 4.775366 3.474569 0.000000 36 H 7.861000 8.761238 8.544467 5.215893 5.207856 37 H 9.150473 8.404895 9.278518 5.631491 6.818173 38 H 11.044737 9.156575 10.911062 7.022256 8.942665 39 H 9.441052 7.424366 9.518294 5.019083 8.084061 40 H 7.126735 6.495483 7.597802 2.752033 5.630492 41 H 3.369655 5.280534 4.270737 3.172617 4.523838 42 H 3.390749 7.978836 4.877093 6.933497 6.066688 43 H 2.136509 7.995361 4.120213 6.556890 4.579169 44 H 2.813192 5.156271 2.673737 3.644926 2.556440 45 H 4.109455 4.603096 3.785200 2.558548 3.022969 46 H 4.246878 7.426933 6.270672 2.645812 3.063032 47 H 4.426061 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749548 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804054 10.085865 7.324192 5.425701 42 H 11.096142 12.249497 13.922021 11.567476 9.485503 43 H 9.734764 11.177407 13.144240 11.543548 9.235667 44 H 6.030600 7.107266 9.061305 8.306219 6.113442 45 H 4.832627 5.528810 7.345106 6.678490 4.606642 46 H 5.807052 6.876295 8.453193 6.377324 4.041522 47 H 5.372197 6.964996 8.864983 7.545814 5.158478 48 H 6.702990 8.111926 9.924020 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566521 7.201936 6.089804 1.771797 0.000000 46 H 3.494507 6.390535 6.054297 4.766689 4.410545 47 H 4.896096 6.869956 5.981328 4.904942 4.824721 48 H 3.557340 5.128176 4.538682 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660546544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000026 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000057 0.000000719 0.000000329 2 9 0.000000302 0.000001098 0.000000668 3 9 -0.000000460 0.000000351 -0.000000137 4 8 -0.000000120 -0.000000047 -0.000000292 5 7 0.000000672 -0.000000011 0.000000197 6 7 0.000000948 -0.000000680 0.000000346 7 7 0.000000858 -0.000000559 0.000000283 8 7 -0.000000310 0.000000095 -0.000000121 9 7 -0.000000437 -0.000002052 -0.000001176 10 6 0.000000900 -0.000000862 0.000000247 11 6 0.000000980 -0.000000005 0.000000533 12 6 0.000000494 0.000000010 0.000000339 13 6 0.000000114 0.000000479 0.000000139 14 6 -0.000000202 0.000000575 0.000000219 15 6 -0.000000625 0.000000805 0.000000002 16 6 -0.000000021 0.000000458 0.000000048 17 6 -0.000000013 0.000000343 0.000000028 18 6 -0.000000122 -0.000000141 0.000000086 19 6 -0.000000375 -0.000001709 -0.000000989 20 6 -0.000000184 -0.000000462 -0.000000281 21 6 -0.000000025 -0.000000632 -0.000000416 22 6 0.000000057 -0.000001089 -0.000000578 23 6 -0.000000395 -0.000001265 -0.000000723 24 6 -0.000000521 -0.000001139 -0.000000752 25 6 -0.000000380 -0.000000763 -0.000000494 26 6 0.000000012 0.000000512 0.000000240 27 6 -0.000000181 0.000000338 -0.000000025 28 6 -0.000000307 0.000000504 0.000000163 29 6 -0.000000089 0.000000915 0.000000300 30 6 0.000000102 0.000001094 0.000000485 31 6 0.000000071 0.000000943 0.000000500 32 1 0.000001035 -0.000001136 0.000000096 33 1 0.000000945 0.000000174 0.000000675 34 1 -0.000000223 -0.000000183 0.000000004 35 1 -0.000000041 0.000000978 0.000000386 36 1 0.000000067 0.000000267 0.000000167 37 1 0.000000131 -0.000000419 -0.000000114 38 1 0.000000044 -0.000001160 -0.000000506 39 1 -0.000000636 -0.000001357 -0.000000937 40 1 -0.000000538 -0.000000630 -0.000000597 41 1 -0.000000350 0.000000062 -0.000000185 42 1 -0.000000159 0.000001034 0.000000375 43 1 0.000000183 0.000001394 0.000000735 44 1 0.000000649 0.000000479 0.000000537 45 1 0.000000527 0.000000082 0.000000407 46 1 -0.000000814 0.000000552 -0.000000242 47 1 -0.000000812 0.000001032 -0.000000012 48 1 -0.000000696 0.000001006 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000048 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= -1.00D-11 DEPred=-1.59D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00487 Eigenvalues --- 0.00802 0.00946 0.01213 0.01429 0.01628 Eigenvalues --- 0.01797 0.01923 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02254 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02499 0.03116 0.04637 0.04645 Eigenvalues --- 0.04913 0.05111 0.05446 0.05539 0.05583 Eigenvalues --- 0.05729 0.06021 0.06600 0.06718 0.07129 Eigenvalues --- 0.07422 0.08543 0.08567 0.09878 0.12613 Eigenvalues --- 0.15011 0.15570 0.15825 0.15887 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16106 0.16190 0.16887 0.18478 Eigenvalues --- 0.18927 0.19305 0.20785 0.22009 0.22141 Eigenvalues --- 0.22357 0.22961 0.23049 0.23356 0.23859 Eigenvalues --- 0.23972 0.24573 0.24785 0.24852 0.24968 Eigenvalues --- 0.25074 0.25126 0.25815 0.26142 0.26605 Eigenvalues --- 0.27438 0.29363 0.29397 0.29510 0.31128 Eigenvalues --- 0.32488 0.33450 0.34443 0.34489 0.34522 Eigenvalues --- 0.34591 0.34689 0.34820 0.35308 0.35350 Eigenvalues --- 0.35415 0.35444 0.35474 0.35491 0.35607 Eigenvalues --- 0.35692 0.35962 0.36052 0.36374 0.36917 Eigenvalues --- 0.39747 0.40383 0.40982 0.41788 0.42339 Eigenvalues --- 0.42889 0.44228 0.45362 0.45771 0.46512 Eigenvalues --- 0.46747 0.46822 0.47475 0.47527 0.47927 Eigenvalues --- 0.48027 0.48341 0.49104 0.50842 0.51477 Eigenvalues --- 0.52292 0.53695 0.54117 0.56061 0.59251 Eigenvalues --- 0.63523 0.67604 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.22951899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88639219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24933 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 -0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.782059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681256 12.651175 4.565567 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766274 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584263 11 6 0 1.459744 12.231671 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362920 10.063668 22 6 0 0.820041 5.787065 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265903 5.345649 9.012282 25 6 0 1.325480 5.920912 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084720 33 1 0 0.801767 12.632182 3.523105 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020644 6.776332 10.485673 38 1 0 0.630867 5.739812 11.979830 39 1 0 3.190850 4.948608 8.607836 40 1 0 1.513973 5.969749 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186189 6.195513 3.086656 1.350503 7 N 7.633018 5.326139 5.677852 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141445 9.011229 10.179127 10 C 7.218944 5.844667 6.183119 4.074175 2.083204 11 C 6.596111 4.018616 5.280945 3.827131 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072177 5.347672 19 C 8.188863 11.582969 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734459 10.829020 6.071504 7.054117 22 C 6.073827 9.959775 11.624416 6.958441 7.964896 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898637 5.606813 7.152393 25 C 4.981851 7.997036 8.962271 4.468944 6.128834 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823276 4.796611 3.125399 33 H 6.776995 3.412358 5.102635 4.320798 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746270 11.360536 6.574104 7.303892 38 H 6.770110 10.822114 12.673206 7.979467 8.812668 39 H 7.122447 9.755118 9.735513 5.795002 7.480533 40 H 4.926400 7.377037 7.952436 3.622011 5.632873 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150748 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445865 0.000000 9 N 9.194540 11.289971 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975849 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991328 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261235 10.413703 6.486658 1.163213 9.127056 20 C 5.643490 7.883096 2.462904 5.393121 6.869694 21 C 6.555415 8.807130 3.732658 4.832392 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355119 23 C 7.207162 9.422981 5.089862 2.592214 8.191116 24 C 6.385524 8.562506 4.252122 3.510836 7.373243 25 C 5.552424 7.755031 2.871222 4.833496 6.672533 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397565 4.502680 5.181884 11.508995 4.787733 28 C 5.483260 5.080320 6.531368 12.821917 5.635109 29 C 6.175873 5.530409 7.208054 13.915189 6.306043 30 C 5.916242 5.428593 6.690524 13.790192 6.208603 31 C 4.909030 4.873723 5.365996 12.571949 5.434530 32 H 2.101061 2.151171 6.370670 9.683607 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932593 3.350793 7.717423 8.207883 37 H 6.922177 9.124994 4.073550 5.635899 8.125573 38 H 8.110472 10.341293 5.835948 3.493214 9.152379 39 H 6.645959 8.713734 4.891963 3.494513 7.515596 40 H 5.142944 7.242558 2.525498 5.647372 6.241407 41 H 4.189000 4.576932 4.923689 10.699243 4.595897 42 H 7.123757 6.257275 8.281067 14.916154 7.131721 43 H 6.713177 6.094322 7.452677 14.704722 6.975818 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985386 2.990119 9.638208 6.683627 47 H 6.642788 7.932576 3.470414 10.546422 7.752844 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394388 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386910 6.411889 6.528305 6.146294 6.769053 22 C 9.269065 7.492004 7.594889 7.344592 7.885184 23 C 9.275492 7.683390 7.628971 7.543355 7.934258 24 C 8.393236 6.839694 6.597877 6.599031 6.872929 25 C 7.414739 5.641206 5.342669 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925444 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625740 6.564932 6.820661 6.312885 7.046769 38 H 10.104148 8.352755 8.556439 8.275302 8.863557 39 H 8.646151 7.296862 6.939009 7.074725 7.214807 40 H 6.869370 5.155171 4.627047 4.613647 4.791239 41 H 4.047391 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179015 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903283 11.853602 8.745244 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956509 7.074043 8.928450 7.173713 33 H 5.731540 7.623336 7.225602 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139680 5.008896 9.885334 6.130764 45 H 2.556636 3.927238 3.540244 8.132813 4.485812 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136742 7.052745 28 C 10.081360 10.988517 10.717454 9.472964 8.413600 29 C 10.846729 11.853564 11.708561 10.518374 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131652 31 C 8.978969 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133991 7.370542 6.859987 33 H 9.105766 10.072955 10.137840 9.239498 8.180899 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388715 6.406045 42 H 11.923793 12.919524 12.745444 11.534549 10.415747 43 H 11.065129 12.224320 12.325075 11.274991 10.012238 44 H 7.095248 8.253986 8.567305 7.791125 6.554757 45 H 5.426153 6.526785 6.825711 6.107315 4.917485 46 H 6.440693 7.428283 7.307518 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127111 5.814752 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616163 6.435959 7.197628 7.207250 33 H 3.174617 3.708390 4.122274 4.110039 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514473 11.166420 10.527519 38 H 10.055658 10.629288 12.014874 12.850658 12.390294 39 H 8.144551 8.173859 9.455359 10.592945 10.578261 40 H 5.893368 6.117203 7.455053 8.467706 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637008 5.956929 5.402374 48 H 2.666400 3.192203 3.926326 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761246 8.544438 5.215892 5.207856 37 H 9.150441 8.404842 9.278444 5.631465 6.818162 38 H 11.044714 9.156543 10.911012 7.022238 8.942658 39 H 9.441079 7.424491 9.518378 5.019110 8.084069 40 H 7.126766 6.495604 7.597890 2.752078 5.630501 41 H 3.369655 5.280513 4.270780 3.172618 4.523839 42 H 3.390749 7.978802 4.877120 6.933497 6.066686 43 H 2.136509 7.995335 4.120215 6.556890 4.579166 44 H 2.813194 5.156272 2.673723 3.644924 2.556435 45 H 4.109457 4.603102 3.785193 2.558545 3.022976 46 H 4.246882 7.426934 6.270695 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324226 5.425742 42 H 11.096140 12.249469 13.922000 11.567505 9.485534 43 H 9.734758 11.177375 13.144217 11.543574 9.235695 44 H 6.030577 7.107203 9.061259 8.306256 6.113486 45 H 4.832612 5.528747 7.345060 6.678529 4.606694 46 H 5.807059 6.876305 8.453200 6.377303 4.041494 47 H 5.372209 6.965020 8.865000 7.545786 5.158442 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658477898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000028 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2820 2699. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000075 0.000000698 0.000000397 2 9 0.000000347 0.000001098 0.000000665 3 9 -0.000000429 0.000000319 -0.000000132 4 8 -0.000000098 -0.000000075 -0.000000122 5 7 0.000000649 -0.000000284 0.000000463 6 7 0.000000674 -0.000000519 0.000000157 7 7 0.000001268 -0.000000555 0.000000494 8 7 -0.000000104 0.000000062 -0.000000162 9 7 -0.000000419 -0.000002062 -0.000001160 10 6 0.000000941 -0.000000684 0.000000099 11 6 0.000000869 -0.000000176 0.000000480 12 6 0.000000550 0.000000249 0.000000343 13 6 -0.000000032 0.000000309 0.000000177 14 6 -0.000000182 0.000000611 0.000000159 15 6 -0.000000683 0.000000866 -0.000000012 16 6 -0.000000226 0.000000468 0.000000166 17 6 -0.000000092 0.000000308 0.000000086 18 6 -0.000000165 -0.000000028 -0.000000081 19 6 -0.000000338 -0.000001717 -0.000000948 20 6 -0.000000174 -0.000000480 -0.000000384 21 6 -0.000000066 -0.000000646 -0.000000265 22 6 -0.000000169 -0.000001035 -0.000000489 23 6 -0.000000245 -0.000001342 -0.000000739 24 6 -0.000000425 -0.000001132 -0.000000789 25 6 -0.000000417 -0.000000693 -0.000000601 26 6 -0.000000029 0.000000530 0.000000206 27 6 -0.000000216 0.000000321 0.000000041 28 6 -0.000000312 0.000000570 0.000000040 29 6 -0.000000098 0.000000885 0.000000337 30 6 0.000000073 0.000001085 0.000000583 31 6 0.000000086 0.000000929 0.000000437 32 1 0.000001007 -0.000001157 0.000000097 33 1 0.000000891 0.000000228 0.000000582 34 1 -0.000000169 -0.000000143 -0.000000145 35 1 -0.000000021 0.000000949 0.000000401 36 1 0.000000002 0.000000293 0.000000120 37 1 0.000000142 -0.000000485 -0.000000116 38 1 0.000000016 -0.000001180 -0.000000497 39 1 -0.000000611 -0.000001328 -0.000000965 40 1 -0.000000500 -0.000000610 -0.000000561 41 1 -0.000000342 0.000000037 -0.000000163 42 1 -0.000000162 0.000001042 0.000000365 43 1 0.000000202 0.000001392 0.000000726 44 1 0.000000654 0.000000469 0.000000625 45 1 0.000000542 0.000000048 0.000000313 46 1 -0.000000787 0.000000537 -0.000000228 47 1 -0.000000784 0.000001044 -0.000000016 48 1 -0.000000692 0.000000987 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= 3.27D-11 DEPred=-1.78D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00400 0.00508 Eigenvalues --- 0.00797 0.00943 0.01200 0.01434 0.01627 Eigenvalues --- 0.01798 0.01922 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02244 0.02253 0.02267 0.02300 0.02396 Eigenvalues --- 0.02485 0.02498 0.03113 0.04633 0.04644 Eigenvalues --- 0.04892 0.05108 0.05454 0.05538 0.05581 Eigenvalues --- 0.05753 0.06012 0.06583 0.06718 0.07133 Eigenvalues --- 0.07423 0.08536 0.08572 0.09871 0.12613 Eigenvalues --- 0.14998 0.15560 0.15816 0.15888 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16106 0.16192 0.16894 0.18449 Eigenvalues --- 0.18904 0.19312 0.20718 0.22004 0.22094 Eigenvalues --- 0.22335 0.22961 0.23023 0.23364 0.23862 Eigenvalues --- 0.23972 0.24571 0.24781 0.24849 0.24971 Eigenvalues --- 0.25073 0.25128 0.25819 0.26147 0.26602 Eigenvalues --- 0.27432 0.29369 0.29415 0.29511 0.31136 Eigenvalues --- 0.32473 0.33460 0.34436 0.34483 0.34520 Eigenvalues --- 0.34582 0.34689 0.34818 0.35304 0.35346 Eigenvalues --- 0.35414 0.35443 0.35474 0.35491 0.35602 Eigenvalues --- 0.35690 0.35962 0.36064 0.36372 0.36920 Eigenvalues --- 0.39743 0.40368 0.40985 0.41790 0.42335 Eigenvalues --- 0.42874 0.44211 0.45363 0.45677 0.46513 Eigenvalues --- 0.46728 0.46820 0.47491 0.47516 0.47919 Eigenvalues --- 0.48015 0.48359 0.49085 0.50837 0.51425 Eigenvalues --- 0.52244 0.53686 0.54110 0.56078 0.59241 Eigenvalues --- 0.63565 0.67574 1.26006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.02241003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90120769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.114503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391331 9.345238 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125525 10.941220 5.939060 7 7 0 2.681282 12.651149 4.565564 8 7 0 -0.489327 7.380104 6.492308 9 7 0 3.766283 4.199790 11.972321 10 6 0 3.039742 11.827500 5.584275 11 6 0 1.459769 12.231652 4.281604 12 6 0 -0.109699 10.439043 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344515 4.379679 15 6 0 -1.369746 7.119391 3.455923 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110579 6.362886 10.063664 22 6 0 0.820027 5.787035 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265923 5.345692 9.012287 25 6 0 1.325498 5.920951 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709454 0.659611 29 6 0 0.339172 10.493152 0.044165 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884485 6.084741 33 1 0 0.801803 12.632160 3.523083 34 1 0 0.898479 7.980579 5.330079 35 1 0 -2.210877 8.979443 4.143989 36 1 0 -2.733843 7.070018 8.960872 37 1 0 -1.020676 6.776267 10.485667 38 1 0 0.630840 5.739754 11.979821 39 1 0 3.190884 4.948681 8.607844 40 1 0 1.514003 5.969815 7.105386 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462293 10.806134 -0.986514 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941704 11.087870 4.836170 45 1 0 -0.251744 10.115181 6.146550 46 1 0 -0.490044 6.497025 3.635562 47 1 0 -2.265124 6.519466 3.637552 48 1 0 -1.371475 7.427378 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884225 5.610093 2.852444 0.000000 6 N 5.938702 5.186195 6.195534 3.086660 1.350503 7 N 7.633027 5.326151 5.677847 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699491 13.141440 9.011227 10.179114 10 C 7.218946 5.844676 6.183134 4.074170 2.083204 11 C 6.596124 4.018626 5.280931 3.827114 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775469 4.072177 5.347671 19 C 8.188864 11.582969 12.242063 7.976605 9.179393 20 C 3.982864 7.642705 9.471929 4.748865 6.060384 21 C 4.699270 8.734472 10.829028 6.071515 7.054137 22 C 6.073827 9.959786 11.624422 6.958450 7.964911 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316362 9.898622 5.606799 7.152359 25 C 4.981853 7.997027 8.962257 4.468928 6.128799 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919652 6.823299 4.796609 3.125399 33 H 6.777015 3.412369 5.102601 4.320777 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851081 37 H 4.423457 8.746294 11.360553 6.574124 7.303935 38 H 6.770109 10.822131 12.673218 7.979481 8.812697 39 H 7.122449 9.755101 9.735489 5.794979 7.480479 40 H 4.926403 7.377018 7.952411 3.621978 5.632813 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444167 44 H 4.150765 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772764 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189939 47 H 3.463534 4.388896 6.572885 3.945793 5.962632 48 H 4.611345 3.467518 4.882060 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194520 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356846 2.087248 12 C 2.434926 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945681 3.172183 10.364935 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261216 10.413676 6.486659 1.163213 9.127027 20 C 5.643479 7.883084 2.462904 5.393122 6.869678 21 C 6.555430 8.807148 3.732662 4.832392 7.736372 22 C 7.280699 9.532494 4.877859 3.510305 8.355125 23 C 7.207145 9.422958 5.089863 2.592214 8.191090 24 C 6.385481 8.562451 4.252120 3.510837 7.373187 25 C 5.552380 7.754980 2.871219 4.833496 6.672480 26 C 4.023524 4.382583 4.427012 11.345338 4.659436 27 C 4.397582 4.502674 5.181883 11.508991 4.787744 28 C 5.483278 5.080318 6.531367 12.821913 5.635124 29 C 6.175890 5.530414 7.208054 13.915186 6.306059 30 C 5.916255 5.428602 6.690524 13.790190 6.208618 31 C 4.909040 4.873731 5.365997 12.571948 5.434541 32 H 2.101061 2.151171 6.370655 9.683568 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057381 1.907183 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932600 3.350793 7.717427 8.207882 37 H 6.922214 9.125040 4.073556 5.635898 8.125613 38 H 8.110495 10.341321 5.835951 3.493214 9.152403 39 H 6.645895 8.713652 4.891959 3.494514 7.515515 40 H 5.142873 7.242477 2.525492 5.647372 6.241325 41 H 4.189017 4.576920 4.923686 10.699239 4.595905 42 H 7.123775 6.257281 8.281066 14.916150 7.131739 43 H 6.713190 6.094336 7.452678 14.704721 6.975834 44 H 3.262785 3.955136 4.085947 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985375 2.990122 9.638214 6.683624 47 H 6.642789 7.932571 3.470416 10.546428 7.752842 48 H 6.086693 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681097 4.387804 4.270113 3.670762 4.346680 19 C 10.394369 8.972017 8.927987 8.919926 9.263364 20 C 7.400315 5.369022 5.282777 4.933532 5.478279 21 C 8.386932 6.411912 6.528317 6.146298 6.769050 22 C 9.269080 7.492022 7.594899 7.344596 7.885182 23 C 9.275478 7.683390 7.628971 7.543356 7.934261 24 C 8.393193 6.839676 6.597865 6.599029 6.872937 25 C 7.414697 5.641186 5.342656 5.237057 5.562505 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925433 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131691 5.747490 5.877008 4.951738 5.671654 37 H 8.625788 6.564972 6.820683 6.312893 7.046764 38 H 10.104178 8.352783 8.556454 8.275307 8.863554 39 H 8.646085 7.296830 6.938988 7.074720 7.214819 40 H 6.869301 5.155132 4.627020 4.613641 4.791253 41 H 4.047373 3.828738 2.726234 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013393 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882956 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519517 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730873 9.097429 31 C 4.534346 6.862831 6.616152 11.491682 7.770011 32 H 6.777550 7.956502 7.074029 8.928414 7.173692 33 H 5.731543 7.623352 7.225606 11.307122 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883549 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592438 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379886 5.139696 5.008906 9.885336 6.130772 45 H 2.556637 3.927248 3.540250 8.132815 4.485818 46 H 2.766988 4.796136 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435866 5.582050 48 H 3.436362 5.706846 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077345 9.031113 7.922390 6.712240 27 C 8.698120 9.605306 9.359044 8.136728 7.052731 28 C 10.081369 10.988524 10.717452 9.472950 8.413586 29 C 10.846739 11.853573 11.708559 10.518361 9.377563 30 C 10.332329 11.439320 11.457320 10.361676 9.131640 31 C 8.978981 10.109977 10.189790 9.146828 7.884955 32 H 7.949492 8.401461 8.133959 7.370478 6.859927 33 H 9.105791 10.072974 10.137829 9.239460 8.180862 34 H 5.103131 5.998764 5.846268 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662782 7.388700 6.406029 42 H 11.923803 12.919532 12.745442 11.534536 10.415734 43 H 11.065141 12.224330 12.325075 11.274980 10.012228 44 H 7.095275 8.254007 8.567309 7.791112 6.554742 45 H 5.426179 6.526806 6.825714 6.107300 4.917467 46 H 6.440690 7.428281 7.307523 6.150617 4.920044 47 H 6.779491 7.936286 8.091809 7.127124 5.814766 48 H 7.831951 8.934989 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197650 7.207269 33 H 3.174599 3.708361 4.122244 4.110018 3.623806 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340724 9.143868 10.514492 11.166440 10.527540 38 H 10.055673 10.629301 12.014888 12.850672 12.390310 39 H 8.144530 8.173836 9.455336 10.592923 10.578241 40 H 5.893343 6.117176 7.455028 8.467683 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192201 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544459 5.215893 5.207856 37 H 9.150463 8.404877 9.278496 5.631483 6.818170 38 H 11.044730 9.156563 10.911046 7.022250 8.942663 39 H 9.441060 7.424399 9.518316 5.019090 8.084063 40 H 7.126744 6.495516 7.597826 2.752046 5.630494 41 H 3.369655 5.280527 4.270748 3.172617 4.523839 42 H 3.390749 7.978826 4.877100 6.933497 6.066688 43 H 2.136509 7.995354 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644925 2.556439 45 H 4.109455 4.603097 3.785198 2.558547 3.022971 46 H 4.246879 7.426933 6.270678 2.645811 3.063032 47 H 4.426061 8.601740 6.839896 3.874001 2.512152 48 H 3.062202 7.887414 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804046 10.085859 7.324201 5.425713 42 H 11.096141 12.249488 13.922014 11.567484 9.485512 43 H 9.734762 11.177398 13.144233 11.543555 9.235675 44 H 6.030594 7.107247 9.061291 8.306229 6.113454 45 H 4.832623 5.528791 7.345092 6.678501 4.606657 46 H 5.807054 6.876299 8.453195 6.377319 4.041514 47 H 5.372200 6.965003 8.864988 7.545806 5.158468 48 H 6.702992 8.111928 9.924021 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904940 4.824721 48 H 3.557341 5.128178 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660611173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1117. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000061 0.000000742 0.000000303 2 9 0.000000315 0.000001100 0.000000667 3 9 -0.000000457 0.000000343 -0.000000132 4 8 -0.000000162 -0.000000035 -0.000000196 5 7 0.000000797 -0.000000009 0.000000263 6 7 0.000000816 -0.000000658 0.000000242 7 7 0.000000887 -0.000000476 0.000000244 8 7 -0.000000287 0.000000070 -0.000000050 9 7 -0.000000418 -0.000002063 -0.000001158 10 6 0.000000913 -0.000000919 0.000000316 11 6 0.000000881 -0.000000097 0.000000505 12 6 0.000000518 0.000000096 0.000000361 13 6 0.000000098 0.000000417 0.000000147 14 6 -0.000000191 0.000000612 0.000000198 15 6 -0.000000635 0.000000804 -0.000000014 16 6 -0.000000064 0.000000448 0.000000101 17 6 0.000000026 0.000000308 0.000000062 18 6 -0.000000094 -0.000000099 -0.000000041 19 6 -0.000000371 -0.000001713 -0.000000985 20 6 -0.000000202 -0.000000457 -0.000000315 21 6 -0.000000012 -0.000000640 -0.000000357 22 6 -0.000000001 -0.000001067 -0.000000558 23 6 -0.000000370 -0.000001270 -0.000000751 24 6 -0.000000511 -0.000001138 -0.000000760 25 6 -0.000000377 -0.000000766 -0.000000511 26 6 0.000000003 0.000000518 0.000000228 27 6 -0.000000209 0.000000342 0.000000007 28 6 -0.000000276 0.000000505 0.000000128 29 6 -0.000000109 0.000000915 0.000000304 30 6 0.000000079 0.000001100 0.000000514 31 6 0.000000100 0.000000923 0.000000492 32 1 0.000001071 -0.000001130 0.000000114 33 1 0.000000966 0.000000175 0.000000678 34 1 -0.000000198 -0.000000159 -0.000000082 35 1 -0.000000041 0.000000961 0.000000390 36 1 0.000000038 0.000000272 0.000000170 37 1 0.000000123 -0.000000431 -0.000000117 38 1 0.000000034 -0.000001165 -0.000000508 39 1 -0.000000632 -0.000001347 -0.000000946 40 1 -0.000000532 -0.000000621 -0.000000583 41 1 -0.000000349 0.000000058 -0.000000186 42 1 -0.000000159 0.000001038 0.000000366 43 1 0.000000190 0.000001393 0.000000731 44 1 0.000000649 0.000000465 0.000000562 45 1 0.000000529 0.000000072 0.000000367 46 1 -0.000000813 0.000000548 -0.000000240 47 1 -0.000000807 0.000001034 -0.000000010 48 1 -0.000000696 0.000000999 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000033 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= -3.59D-11 DEPred=-9.11D-12 R= 3.94D+00 Trust test= 3.94D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00488 Eigenvalues --- 0.00801 0.00946 0.01213 0.01430 0.01628 Eigenvalues --- 0.01797 0.01923 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02254 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02499 0.03115 0.04637 0.04644 Eigenvalues --- 0.04911 0.05110 0.05447 0.05538 0.05583 Eigenvalues --- 0.05732 0.06023 0.06598 0.06717 0.07130 Eigenvalues --- 0.07423 0.08542 0.08569 0.09879 0.12614 Eigenvalues --- 0.15011 0.15568 0.15824 0.15890 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16018 0.16106 0.16190 0.16890 0.18484 Eigenvalues --- 0.18931 0.19307 0.20761 0.22009 0.22135 Eigenvalues --- 0.22360 0.22962 0.23050 0.23355 0.23857 Eigenvalues --- 0.23973 0.24571 0.24785 0.24852 0.24970 Eigenvalues --- 0.25074 0.25126 0.25816 0.26146 0.26605 Eigenvalues --- 0.27438 0.29369 0.29400 0.29511 0.31131 Eigenvalues --- 0.32478 0.33453 0.34443 0.34489 0.34521 Eigenvalues --- 0.34592 0.34689 0.34819 0.35308 0.35351 Eigenvalues --- 0.35415 0.35444 0.35474 0.35491 0.35608 Eigenvalues --- 0.35692 0.35961 0.36053 0.36369 0.36928 Eigenvalues --- 0.39744 0.40386 0.40973 0.41786 0.42339 Eigenvalues --- 0.42886 0.44227 0.45363 0.45765 0.46517 Eigenvalues --- 0.46750 0.46822 0.47482 0.47532 0.47924 Eigenvalues --- 0.48027 0.48353 0.49105 0.50837 0.51464 Eigenvalues --- 0.52278 0.53690 0.54114 0.56065 0.59257 Eigenvalues --- 0.63547 0.67599 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.79433456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88954210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 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0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.565693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199777 11.972321 10 6 0 3.039735 11.827514 5.584264 11 6 0 1.459746 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084722 33 1 0 0.801770 12.632181 3.523103 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020647 6.776326 10.485672 38 1 0 0.630865 5.739806 11.979829 39 1 0 3.190853 4.948615 8.607837 40 1 0 1.513975 5.969755 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087861 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371464 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610090 2.852449 0.000000 6 N 5.938702 5.186190 6.195515 3.086656 1.350503 7 N 7.633018 5.326140 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141445 9.011229 10.179126 10 C 7.218944 5.844668 6.183120 4.074175 2.083204 11 C 6.596112 4.018617 5.280944 3.827130 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188863 11.582969 12.242067 7.976607 9.179404 20 C 3.982864 7.642703 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959776 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152390 25 C 4.981851 7.997036 8.962270 4.468942 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919643 6.823278 4.796611 3.125399 33 H 6.776997 3.412359 5.102633 4.320796 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423458 8.746272 11.360537 6.574105 7.303896 38 H 6.770110 10.822116 12.673207 7.979468 8.812671 39 H 7.122447 9.755117 9.735511 5.795000 7.480528 40 H 4.926400 7.377035 7.952434 3.622008 5.632868 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150749 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208518 4.651709 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194538 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385520 8.562501 4.252122 3.510837 7.373238 25 C 5.552420 7.755026 2.871222 4.833496 6.672529 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397567 4.502679 5.181884 11.508994 4.787734 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530409 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208604 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057396 1.907185 8.163213 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932593 3.350793 7.717424 8.207883 37 H 6.922180 9.124998 4.073551 5.635899 8.125577 38 H 8.110474 10.341295 5.835948 3.493214 9.152381 39 H 6.645953 8.713727 4.891962 3.494513 7.515589 40 H 5.142938 7.242551 2.525498 5.647372 6.241399 41 H 4.189001 4.576930 4.923688 10.699243 4.595898 42 H 7.123759 6.257275 8.281067 14.916153 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386911 6.411891 6.528306 6.146294 6.769052 22 C 9.269067 7.492006 7.594890 7.344592 7.885183 23 C 9.275491 7.683390 7.628971 7.543355 7.934258 24 C 8.393232 6.839693 6.597876 6.599031 6.872929 25 C 7.414735 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601526 4.874302 5.925443 34 H 4.414306 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951738 5.671659 37 H 8.625744 6.564936 6.820663 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646145 7.296859 6.939007 7.074724 7.214808 40 H 6.869364 5.155167 4.627045 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074041 8.928447 7.173711 33 H 5.731540 7.623337 7.225602 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885335 6.130765 45 H 2.556636 3.927239 3.540244 8.132814 4.485812 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133988 7.370536 6.859982 33 H 9.105768 10.072957 10.137839 9.239495 8.180895 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534548 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791124 6.554756 45 H 5.426155 6.526787 6.825711 6.107314 4.917483 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936291 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197630 7.207252 33 H 3.174615 3.708388 4.122272 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173857 9.455357 10.592943 10.578259 40 H 5.893366 6.117201 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192203 3.926326 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544440 5.215892 5.207856 37 H 9.150443 8.404845 9.278448 5.631466 6.818162 38 H 11.044716 9.156545 10.911015 7.022239 8.942658 39 H 9.441077 7.424483 9.518373 5.019108 8.084068 40 H 7.126764 6.495596 7.597884 2.752075 5.630500 41 H 3.369655 5.280514 4.270777 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426933 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425739 42 H 11.096140 12.249470 13.922002 11.567503 9.485532 43 H 9.734759 11.177377 13.144219 11.543572 9.235693 44 H 6.030578 7.107207 9.061262 8.306254 6.113484 45 H 4.832613 5.528751 7.345063 6.678527 4.606691 46 H 5.807059 6.876305 8.453199 6.377304 4.041496 47 H 5.372208 6.965019 8.864999 7.545787 5.158444 48 H 6.702997 8.111931 9.924023 8.087203 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658844646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2929 2440. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 0.000000706 0.000000366 2 9 0.000000339 0.000001103 0.000000665 3 9 -0.000000435 0.000000322 -0.000000131 4 8 -0.000000125 -0.000000065 -0.000000110 5 7 0.000000694 -0.000000271 0.000000465 6 7 0.000000650 -0.000000488 0.000000101 7 7 0.000001251 -0.000000491 0.000000428 8 7 -0.000000162 0.000000082 -0.000000163 9 7 -0.000000380 -0.000002084 -0.000001125 10 6 0.000000937 -0.000000770 0.000000189 11 6 0.000000851 -0.000000219 0.000000508 12 6 0.000000558 0.000000241 0.000000362 13 6 -0.000000014 0.000000328 0.000000171 14 6 -0.000000191 0.000000634 0.000000165 15 6 -0.000000666 0.000000849 -0.000000015 16 6 -0.000000159 0.000000450 0.000000165 17 6 -0.000000093 0.000000296 0.000000117 18 6 -0.000000157 -0.000000016 -0.000000134 19 6 -0.000000572 -0.000001581 -0.000001161 20 6 -0.000000179 -0.000000484 -0.000000363 21 6 -0.000000041 -0.000000667 -0.000000205 22 6 0.000000002 -0.000001110 -0.000000551 23 6 -0.000000189 -0.000001371 -0.000000678 24 6 -0.000000453 -0.000001146 -0.000000612 25 6 -0.000000352 -0.000000733 -0.000000585 26 6 -0.000000028 0.000000525 0.000000213 27 6 -0.000000228 0.000000328 0.000000043 28 6 -0.000000294 0.000000553 0.000000051 29 6 -0.000000109 0.000000894 0.000000331 30 6 0.000000067 0.000001090 0.000000573 31 6 0.000000107 0.000000918 0.000000450 32 1 0.000001018 -0.000001142 0.000000092 33 1 0.000000902 0.000000222 0.000000580 34 1 -0.000000160 -0.000000143 -0.000000156 35 1 -0.000000026 0.000000944 0.000000400 36 1 0.000000006 0.000000288 0.000000131 37 1 0.000000118 -0.000000478 -0.000000125 38 1 -0.000000002 -0.000001178 -0.000000530 39 1 -0.000000636 -0.000001302 -0.000000970 40 1 -0.000000509 -0.000000591 -0.000000578 41 1 -0.000000337 0.000000038 -0.000000171 42 1 -0.000000161 0.000001041 0.000000364 43 1 0.000000203 0.000001392 0.000000726 44 1 0.000000650 0.000000469 0.000000615 45 1 0.000000539 0.000000050 0.000000309 46 1 -0.000000796 0.000000538 -0.000000231 47 1 -0.000000791 0.000001042 -0.000000013 48 1 -0.000000693 0.000000989 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000042 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= -5.46D-12 DEPred=-7.57D-12 R= 7.21D-01 Trust test= 7.21D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00254 0.00308 0.00401 0.00519 Eigenvalues --- 0.00795 0.00942 0.01194 0.01436 0.01627 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02082 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02253 0.02267 0.02300 0.02396 Eigenvalues --- 0.02485 0.02498 0.03111 0.04632 0.04645 Eigenvalues --- 0.04883 0.05110 0.05455 0.05539 0.05581 Eigenvalues --- 0.05762 0.06007 0.06574 0.06717 0.07136 Eigenvalues --- 0.07424 0.08537 0.08573 0.09867 0.12618 Eigenvalues --- 0.15018 0.15557 0.15809 0.15888 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16015 Eigenvalues --- 0.16018 0.16106 0.16192 0.16897 0.18434 Eigenvalues --- 0.18901 0.19312 0.20734 0.22000 0.22079 Eigenvalues --- 0.22325 0.22963 0.23022 0.23366 0.23861 Eigenvalues --- 0.23973 0.24561 0.24783 0.24850 0.24970 Eigenvalues --- 0.25073 0.25129 0.25820 0.26145 0.26601 Eigenvalues --- 0.27435 0.29372 0.29419 0.29512 0.31138 Eigenvalues --- 0.32472 0.33461 0.34432 0.34481 0.34519 Eigenvalues --- 0.34576 0.34689 0.34818 0.35303 0.35347 Eigenvalues --- 0.35414 0.35444 0.35474 0.35491 0.35603 Eigenvalues --- 0.35690 0.35962 0.36062 0.36366 0.36932 Eigenvalues --- 0.39734 0.40381 0.40889 0.41772 0.42339 Eigenvalues --- 0.42876 0.44207 0.45360 0.45749 0.46520 Eigenvalues --- 0.46732 0.46820 0.47487 0.47529 0.47923 Eigenvalues --- 0.48026 0.48358 0.49090 0.50828 0.51415 Eigenvalues --- 0.52234 0.53680 0.54107 0.56076 0.59248 Eigenvalues --- 0.63590 0.67577 1.25975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.46911117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89965671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 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-0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00002 -0.00002 -1.55468 D15 2.58235 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54389 -0.00000 0.00000 -0.00002 -0.00002 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 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0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.542779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391327 9.345232 -0.041479 4 8 0 1.083779 8.428253 4.480559 5 7 0 1.110906 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939064 7 7 0 2.681291 12.651142 4.565562 8 7 0 -0.489327 7.380107 6.492310 9 7 0 3.766285 4.199793 11.972321 10 6 0 3.039745 11.827496 5.584278 11 6 0 1.459777 12.231647 4.281600 12 6 0 -0.109698 10.439046 5.114162 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344518 4.379680 15 6 0 -1.369749 7.119393 3.455925 16 6 0 -1.475308 7.895683 5.810245 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981167 4.681843 11.262192 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110586 6.362873 10.063663 22 6 0 0.820021 5.787021 10.912853 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265930 5.345708 9.012289 25 6 0 1.325505 5.920966 8.171948 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188353 9.284798 1.974628 28 6 0 1.303020 9.709451 0.659609 29 6 0 0.339170 10.493150 0.044163 30 6 0 -0.779368 10.860556 0.785694 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997286 11.884481 6.084748 33 1 0 0.801816 12.632152 3.523074 34 1 0 0.898478 7.980580 5.330080 35 1 0 -2.210878 8.979446 4.143991 36 1 0 -2.733845 7.070015 8.960871 37 1 0 -1.020688 6.776241 10.485664 38 1 0 0.630829 5.739729 11.979818 39 1 0 3.190897 4.948709 8.607847 40 1 0 1.514015 5.969841 7.105390 41 1 0 1.960985 8.672029 2.421734 42 1 0 0.462290 10.806131 -0.986516 43 1 0 -1.565892 11.471805 0.357049 44 1 0 -0.941702 11.087874 4.836169 45 1 0 -0.251744 10.115184 6.146549 46 1 0 -0.490048 6.497027 3.635562 47 1 0 -2.265127 6.519469 3.637555 48 1 0 -1.371479 7.427380 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447018 3.884227 5.610095 2.852442 0.000000 6 N 5.938702 5.186196 6.195542 3.086661 1.350503 7 N 7.633030 5.326154 5.677847 4.515756 2.192192 8 N 2.556052 5.270885 7.406098 2.760510 4.384988 9 N 9.349224 12.699491 13.141440 9.011227 10.179111 10 C 7.218947 5.844679 6.183141 4.074169 2.083204 11 C 6.596129 4.018628 5.280927 3.827109 1.345686 12 C 4.088703 3.015388 5.833712 2.422628 1.446312 13 C 4.036805 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715537 3.808649 5.597489 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714637 6.346403 9.526116 4.977105 5.927563 18 C 2.543225 6.358972 8.775469 4.072177 5.347672 19 C 8.188863 11.582969 12.242062 7.976605 9.179391 20 C 3.982864 7.642707 9.471928 4.748866 6.060384 21 C 4.699270 8.734478 10.829032 6.071520 7.054148 22 C 6.073826 9.959791 11.624425 6.958454 7.964920 23 C 6.764675 10.225738 11.204116 6.763245 8.012185 24 C 6.297187 9.316359 9.898618 5.606794 7.152348 25 C 4.981854 7.997023 8.962252 4.468923 6.128787 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666044 28 C 7.595402 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919655 6.823309 4.796609 3.125399 33 H 6.777022 3.412371 5.102591 4.320769 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249759 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851085 37 H 4.423457 8.746303 11.360560 6.574133 7.303954 38 H 6.770108 10.822138 12.673224 7.979487 8.812711 39 H 7.122450 9.755095 9.735480 5.794971 7.480460 40 H 4.926405 7.377010 7.952401 3.621966 5.632790 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877530 4.504718 2.597788 5.994119 6.125372 43 H 7.374190 2.555517 4.510069 5.769515 5.444169 44 H 4.150771 2.316428 6.159329 3.361936 2.072206 45 H 3.497301 3.846043 6.772765 2.721191 2.044554 46 H 4.208510 4.651708 5.471310 2.630701 5.189938 47 H 3.463530 4.388896 6.572883 3.945794 5.962632 48 H 4.611343 3.467518 4.882058 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445850 0.000000 9 N 9.194516 11.289933 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975811 0.000000 11 C 2.203544 1.322387 5.676591 11.356841 2.087248 12 C 2.434925 3.603325 3.376465 10.049172 3.473873 13 C 3.297992 4.422653 2.970480 10.011692 4.295827 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743629 6.945679 3.172183 10.364936 6.792625 16 C 4.717827 6.437464 1.305063 8.894103 5.991320 17 C 6.038615 8.044454 2.306737 7.760532 7.354309 18 C 5.252826 7.378639 1.378670 6.862467 6.560366 19 C 8.261212 10.413669 6.486658 1.163213 9.127020 20 C 5.643477 7.883082 2.462904 5.393121 6.869675 21 C 6.555438 8.807157 3.732663 4.832392 7.736380 22 C 7.280706 9.532501 4.877860 3.510305 8.355131 23 C 7.207141 9.422953 5.089863 2.592214 8.191085 24 C 6.385467 8.562434 4.252119 3.510836 7.373169 25 C 5.552365 7.754962 2.871218 4.833495 6.672462 26 C 4.023528 4.382583 4.427012 11.345338 4.659439 27 C 4.397588 4.502674 5.181882 11.508991 4.787749 28 C 5.483285 5.080319 6.531366 12.821913 5.635130 29 C 6.175896 5.530417 7.208053 13.915186 6.306065 30 C 5.916260 5.428605 6.690524 13.790190 6.208623 31 C 4.909044 4.873733 5.365997 12.571948 5.434545 32 H 2.101061 2.151171 6.370650 9.683558 1.081944 33 H 3.232408 2.149318 6.169877 12.299696 3.147119 34 H 3.262192 5.057376 1.907183 8.163212 4.410034 35 H 5.086770 6.131263 3.322081 10.947799 6.144498 36 H 6.908764 8.932604 3.350793 7.717427 8.207883 37 H 6.922231 9.125060 4.073559 5.635897 8.125631 38 H 8.110508 10.341336 5.835952 3.493214 9.152416 39 H 6.645873 8.713624 4.891958 3.494514 7.515486 40 H 5.142847 7.242447 2.525490 5.647371 6.241295 41 H 4.189023 4.576917 4.923685 10.699239 4.595909 42 H 7.123782 6.257284 8.281066 14.916150 7.131746 43 H 6.713194 6.094340 7.452678 14.704721 6.975839 44 H 3.262784 3.955137 4.085949 10.978864 4.118085 45 H 2.525231 4.187278 2.767064 9.223666 3.752607 46 H 5.647849 6.985372 2.990123 9.638215 6.683624 47 H 6.642790 7.932570 3.470417 10.546428 7.752841 48 H 6.086696 6.954836 4.179220 11.326924 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522578 1.504342 2.481248 17 C 7.214555 4.789577 4.817717 3.915581 4.672529 18 C 6.681098 4.387807 4.270114 3.670762 4.346679 19 C 10.394365 8.972018 8.927987 8.919926 9.263365 20 C 7.400315 5.369024 5.282778 4.933533 5.478279 21 C 8.386942 6.411922 6.528323 6.146300 6.769048 22 C 9.269089 7.492031 7.594904 7.344597 7.885181 23 C 9.275475 7.683391 7.628972 7.543356 7.934262 24 C 8.393179 6.839671 6.597861 6.599028 6.872940 25 C 7.414683 5.641179 5.342651 5.237056 5.562508 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534615 3.622773 3.664301 28 C 4.416431 4.729812 3.809708 4.770106 4.655263 29 C 4.715295 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601512 4.874298 5.925429 34 H 4.414287 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131697 5.747494 5.877009 4.951738 5.671652 37 H 8.625809 6.564989 6.820693 6.312896 7.046761 38 H 10.104193 8.352796 8.556461 8.275309 8.863551 39 H 8.646062 7.296819 6.938981 7.074718 7.214823 40 H 6.869276 5.155117 4.627010 4.613639 4.791259 41 H 4.047368 3.828739 2.726234 3.862666 3.817593 42 H 5.547984 6.138420 5.438442 6.176501 6.056705 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717143 1.091095 2.189656 2.811256 4.223403 45 H 3.299509 1.091278 2.177370 2.732912 4.179014 46 H 6.091391 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171265 1.092978 48 H 5.882953 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028526 2.502844 3.717696 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763002 27 C 4.872031 7.236118 6.550269 10.519516 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730873 9.097430 31 C 4.534347 6.862832 6.616153 11.491682 7.770012 32 H 6.777548 7.956500 7.074026 8.928405 7.173687 33 H 5.731543 7.623359 7.225608 11.307119 8.092889 34 H 2.423350 4.173125 3.158015 7.099945 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866409 5.069143 4.648093 2.675481 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521826 8.787499 8.671945 13.627233 9.876280 44 H 3.379888 5.139701 5.008910 9.885338 6.130775 45 H 2.556637 3.927252 3.540253 8.132817 4.485821 46 H 2.766988 4.796134 4.187583 8.573780 5.083939 47 H 2.690421 4.482089 4.395356 9.435866 5.582050 48 H 3.436362 5.706845 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036404 9.077350 9.031113 7.922386 6.712235 27 C 8.698125 9.605310 9.359044 8.136724 7.052726 28 C 10.081374 10.988528 10.717452 9.472946 8.413581 29 C 10.846743 11.853577 11.708559 10.518357 9.377558 30 C 10.332334 11.439324 11.457320 10.361672 9.131636 31 C 8.978987 10.109981 10.189791 9.146825 7.884951 32 H 7.949499 8.401466 8.133951 7.370457 6.859907 33 H 9.105803 10.072983 10.137827 9.239447 8.180849 34 H 5.103136 5.998768 5.846268 4.729814 3.535615 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932182 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040142 8.662782 7.388695 6.406024 42 H 11.923808 12.919536 12.745442 11.534532 10.415730 43 H 11.065146 12.224334 12.325075 11.274977 10.012224 44 H 7.095286 8.254017 8.567311 7.791107 6.554737 45 H 5.426191 6.526816 6.825716 6.107295 4.917460 46 H 6.440688 7.428280 7.307524 6.150621 4.920047 47 H 6.779487 7.936283 8.091809 7.127129 5.814771 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616186 6.435989 7.197658 7.207275 33 H 3.174593 3.708352 4.122235 4.110011 3.623802 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340733 9.143876 10.514500 11.166449 10.527549 38 H 10.055680 10.629308 12.014894 12.850679 12.390317 39 H 8.144522 8.173827 9.455328 10.592916 10.578234 40 H 5.893334 6.117166 7.455018 8.467675 8.313679 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653410 4.731919 5.436428 5.219755 47 H 4.007319 4.726404 5.637004 5.956926 5.402372 48 H 2.666398 3.192200 3.926322 4.232109 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471514 0.000000 33 H 3.117133 4.163198 0.000000 34 H 4.434949 5.041089 4.991166 0.000000 35 H 2.835414 7.123697 4.775366 3.474569 0.000000 36 H 7.861000 8.761238 8.544466 5.215893 5.207856 37 H 9.150473 8.404895 9.278517 5.631490 6.818173 38 H 11.044737 9.156575 10.911061 7.022256 8.942665 39 H 9.441053 7.424367 9.518295 5.019083 8.084061 40 H 7.126735 6.495484 7.597803 2.752033 5.630492 41 H 3.369655 5.280534 4.270737 3.172617 4.523839 42 H 3.390749 7.978835 4.877093 6.933497 6.066688 43 H 2.136509 7.995360 4.120214 6.556890 4.579169 44 H 2.813192 5.156271 2.673737 3.644925 2.556440 45 H 4.109455 4.603096 3.785200 2.558548 3.022969 46 H 4.246878 7.426933 6.270672 2.645812 3.063032 47 H 4.426061 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887417 5.749549 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804054 10.085865 7.324192 5.425701 42 H 11.096142 12.249497 13.922021 11.567476 9.485503 43 H 9.734764 11.177407 13.144240 11.543548 9.235667 44 H 6.030600 7.107265 9.061304 8.306220 6.113442 45 H 4.832627 5.528810 7.345105 6.678491 4.606642 46 H 5.807052 6.876295 8.453193 6.377324 4.041521 47 H 5.372197 6.964996 8.864983 7.545814 5.158478 48 H 6.702990 8.111926 9.924020 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494507 6.390535 6.054297 4.766689 4.410545 47 H 4.896097 6.869957 5.981328 4.904942 4.824721 48 H 3.557340 5.128176 4.538682 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660821014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000026 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000063 0.000000720 0.000000331 2 9 0.000000302 0.000001098 0.000000668 3 9 -0.000000461 0.000000351 -0.000000137 4 8 -0.000000117 -0.000000046 -0.000000291 5 7 0.000000662 -0.000000021 0.000000196 6 7 0.000000951 -0.000000677 0.000000350 7 7 0.000000862 -0.000000566 0.000000292 8 7 -0.000000305 0.000000086 -0.000000105 9 7 -0.000000471 -0.000002031 -0.000001207 10 6 0.000000901 -0.000000854 0.000000236 11 6 0.000000989 0.000000000 0.000000535 12 6 0.000000492 0.000000009 0.000000337 13 6 0.000000115 0.000000479 0.000000140 14 6 -0.000000200 0.000000574 0.000000216 15 6 -0.000000624 0.000000807 0.000000001 16 6 -0.000000024 0.000000456 0.000000061 17 6 0.000000002 0.000000339 0.000000024 18 6 -0.000000117 -0.000000143 0.000000091 19 6 -0.000000160 -0.000001840 -0.000000795 20 6 -0.000000195 -0.000000458 -0.000000287 21 6 -0.000000056 -0.000000610 -0.000000445 22 6 -0.000000087 -0.000001024 -0.000000542 23 6 -0.000000425 -0.000001248 -0.000000750 24 6 -0.000000514 -0.000001119 -0.000000912 25 6 -0.000000412 -0.000000744 -0.000000525 26 6 0.000000009 0.000000512 0.000000242 27 6 -0.000000177 0.000000337 -0.000000027 28 6 -0.000000308 0.000000506 0.000000162 29 6 -0.000000090 0.000000915 0.000000301 30 6 0.000000105 0.000001093 0.000000485 31 6 0.000000068 0.000000947 0.000000497 32 1 0.000001032 -0.000001137 0.000000095 33 1 0.000000943 0.000000175 0.000000672 34 1 -0.000000224 -0.000000185 0.000000005 35 1 -0.000000044 0.000000979 0.000000384 36 1 0.000000071 0.000000268 0.000000162 37 1 0.000000144 -0.000000426 -0.000000118 38 1 0.000000046 -0.000001165 -0.000000476 39 1 -0.000000609 -0.000001369 -0.000000941 40 1 -0.000000539 -0.000000630 -0.000000583 41 1 -0.000000349 0.000000062 -0.000000184 42 1 -0.000000160 0.000001034 0.000000376 43 1 0.000000183 0.000001394 0.000000736 44 1 0.000000647 0.000000481 0.000000537 45 1 0.000000528 0.000000081 0.000000408 46 1 -0.000000814 0.000000553 -0.000000242 47 1 -0.000000812 0.000001032 -0.000000011 48 1 -0.000000696 0.000001006 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000048 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= 2.36D-11 DEPred=-1.54D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00488 Eigenvalues --- 0.00802 0.00946 0.01213 0.01431 0.01629 Eigenvalues --- 0.01797 0.01923 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02254 0.02267 0.02300 0.02398 Eigenvalues --- 0.02485 0.02499 0.03116 0.04638 0.04645 Eigenvalues --- 0.04914 0.05111 0.05448 0.05539 0.05583 Eigenvalues --- 0.05729 0.06024 0.06602 0.06715 0.07135 Eigenvalues --- 0.07423 0.08543 0.08568 0.09881 0.12617 Eigenvalues --- 0.15021 0.15571 0.15818 0.15888 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16106 0.16190 0.16893 0.18483 Eigenvalues --- 0.18933 0.19308 0.20792 0.22008 0.22141 Eigenvalues --- 0.22363 0.22965 0.23049 0.23356 0.23861 Eigenvalues --- 0.23972 0.24569 0.24790 0.24853 0.24969 Eigenvalues --- 0.25074 0.25126 0.25816 0.26152 0.26598 Eigenvalues --- 0.27442 0.29372 0.29406 0.29513 0.31132 Eigenvalues --- 0.32490 0.33450 0.34444 0.34489 0.34521 Eigenvalues --- 0.34590 0.34689 0.34820 0.35310 0.35352 Eigenvalues --- 0.35414 0.35441 0.35474 0.35491 0.35609 Eigenvalues --- 0.35692 0.35962 0.36059 0.36375 0.36933 Eigenvalues --- 0.39746 0.40396 0.40956 0.41778 0.42340 Eigenvalues --- 0.42889 0.44241 0.45363 0.45758 0.46520 Eigenvalues --- 0.46750 0.46822 0.47469 0.47528 0.47927 Eigenvalues --- 0.48032 0.48355 0.49102 0.50849 0.51471 Eigenvalues --- 0.52296 0.53694 0.54113 0.56063 0.59251 Eigenvalues --- 0.63561 0.67611 1.26010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.16075715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88661760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.722114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651175 4.565567 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827515 5.584263 11 6 0 1.459744 12.231671 4.281614 12 6 0 -0.109700 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369736 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820041 5.787065 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265903 5.345650 9.012282 25 6 0 1.325481 5.920912 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084720 33 1 0 0.801767 12.632182 3.523105 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020645 6.776331 10.485673 38 1 0 0.630867 5.739811 11.979829 39 1 0 3.190851 4.948609 8.607836 40 1 0 1.513973 5.969750 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462299 10.806141 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186189 6.195514 3.086656 1.350503 7 N 7.633018 5.326139 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141445 9.011229 10.179127 10 C 7.218944 5.844667 6.183119 4.074175 2.083204 11 C 6.596111 4.018616 5.280945 3.827131 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347672 19 C 8.188862 11.582969 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734459 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898637 5.606812 7.152393 25 C 4.981851 7.997036 8.962271 4.468944 6.128833 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919642 6.823276 4.796611 3.125399 33 H 6.776996 3.412358 5.102635 4.320798 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746270 11.360536 6.574104 7.303893 38 H 6.770110 10.822114 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735512 5.795002 7.480532 40 H 4.926400 7.377037 7.952436 3.622010 5.632872 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150749 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261234 10.413703 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869694 21 C 6.555415 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422981 5.089862 2.592214 8.191115 24 C 6.385524 8.562505 4.252122 3.510836 7.373242 25 C 5.552423 7.755030 2.871222 4.833495 6.672533 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397565 4.502680 5.181884 11.508994 4.787733 28 C 5.483260 5.080320 6.531368 12.821917 5.635110 29 C 6.175873 5.530409 7.208054 13.915189 6.306043 30 C 5.916242 5.428593 6.690524 13.790192 6.208603 31 C 4.909030 4.873723 5.365996 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683606 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932593 3.350793 7.717423 8.207883 37 H 6.922178 9.124994 4.073550 5.635899 8.125574 38 H 8.110472 10.341293 5.835948 3.493214 9.152380 39 H 6.645958 8.713733 4.891963 3.494513 7.515595 40 H 5.142943 7.242556 2.525498 5.647372 6.241405 41 H 4.189000 4.576931 4.923689 10.699243 4.595897 42 H 7.123757 6.257275 8.281067 14.916154 7.131721 43 H 6.713177 6.094322 7.452677 14.704722 6.975818 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985385 2.990119 9.638207 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394387 8.972018 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492004 7.594889 7.344592 7.885183 23 C 9.275492 7.683390 7.628971 7.543355 7.934258 24 C 8.393235 6.839694 6.597877 6.599031 6.872929 25 C 7.414738 5.641205 5.342669 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747480 5.877005 4.951738 5.671659 37 H 8.625741 6.564933 6.820661 6.312885 7.046769 38 H 10.104148 8.352756 8.556439 8.275302 8.863557 39 H 8.646150 7.296861 6.939008 7.074724 7.214807 40 H 6.869369 5.155170 4.627047 4.613646 4.791239 41 H 4.047391 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903283 11.853602 8.745244 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074043 8.928450 7.173713 33 H 5.731540 7.623336 7.225602 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139680 5.008896 9.885334 6.130764 45 H 2.556636 3.927239 3.540244 8.132813 4.485812 46 H 2.766988 4.796140 4.187584 8.573773 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077336 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136742 7.052745 28 C 10.081360 10.988517 10.717454 9.472964 8.413599 29 C 10.846729 11.853564 11.708561 10.518374 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978969 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133991 7.370541 6.859986 33 H 9.105766 10.072956 10.137840 9.239498 8.180898 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923793 12.919524 12.745444 11.534549 10.415746 43 H 11.065129 12.224320 12.325075 11.274991 10.012238 44 H 7.095249 8.253986 8.567305 7.791125 6.554757 45 H 5.426153 6.526785 6.825711 6.107315 4.917485 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127111 5.814752 48 H 7.831953 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435960 7.197628 7.207250 33 H 3.174617 3.708390 4.122274 4.110039 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514473 11.166420 10.527519 38 H 10.055658 10.629288 12.014874 12.850658 12.390295 39 H 8.144550 8.173858 9.455359 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726408 5.637008 5.956929 5.402374 48 H 2.666400 3.192203 3.926326 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544439 5.215892 5.207856 37 H 9.150441 8.404843 9.278445 5.631465 6.818162 38 H 11.044714 9.156544 10.911012 7.022238 8.942658 39 H 9.441078 7.424490 9.518377 5.019110 8.084068 40 H 7.126765 6.495602 7.597889 2.752078 5.630501 41 H 3.369655 5.280513 4.270779 3.172618 4.523839 42 H 3.390749 7.978802 4.877120 6.933497 6.066686 43 H 2.136509 7.995336 4.120215 6.556890 4.579166 44 H 2.813194 5.156272 2.673723 3.644924 2.556435 45 H 4.109457 4.603101 3.785193 2.558545 3.022976 46 H 4.246882 7.426933 6.270694 2.645808 3.063032 47 H 4.426062 8.601741 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324225 5.425742 42 H 11.096140 12.249469 13.922001 11.567505 9.485534 43 H 9.734758 11.177376 13.144217 11.543574 9.235694 44 H 6.030577 7.107203 9.061260 8.306256 6.113486 45 H 4.832612 5.528748 7.345061 6.678529 4.606694 46 H 5.807059 6.876305 8.453199 6.377303 4.041495 47 H 5.372209 6.965020 8.865000 7.545786 5.158442 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658589076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000027 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000000699 0.000000394 2 9 0.000000345 0.000001099 0.000000665 3 9 -0.000000430 0.000000320 -0.000000130 4 8 -0.000000100 -0.000000075 -0.000000118 5 7 0.000000649 -0.000000275 0.000000456 6 7 0.000000680 -0.000000526 0.000000163 7 7 0.000001255 -0.000000558 0.000000493 8 7 -0.000000101 0.000000063 -0.000000166 9 7 -0.000000407 -0.000002069 -0.000001150 10 6 0.000000942 -0.000000683 0.000000100 11 6 0.000000875 -0.000000170 0.000000474 12 6 0.000000546 0.000000248 0.000000345 13 6 -0.000000031 0.000000306 0.000000178 14 6 -0.000000183 0.000000614 0.000000159 15 6 -0.000000684 0.000000863 -0.000000013 16 6 -0.000000232 0.000000472 0.000000156 17 6 -0.000000096 0.000000309 0.000000087 18 6 -0.000000169 -0.000000029 -0.000000078 19 6 -0.000000428 -0.000001664 -0.000001029 20 6 -0.000000172 -0.000000479 -0.000000384 21 6 -0.000000050 -0.000000658 -0.000000248 22 6 -0.000000095 -0.000001067 -0.000000517 23 6 -0.000000238 -0.000001345 -0.000000733 24 6 -0.000000437 -0.000001139 -0.000000704 25 6 -0.000000398 -0.000000704 -0.000000586 26 6 -0.000000028 0.000000530 0.000000206 27 6 -0.000000216 0.000000322 0.000000040 28 6 -0.000000310 0.000000569 0.000000039 29 6 -0.000000099 0.000000885 0.000000339 30 6 0.000000073 0.000001085 0.000000581 31 6 0.000000088 0.000000928 0.000000436 32 1 0.000001008 -0.000001158 0.000000099 33 1 0.000000892 0.000000225 0.000000585 34 1 -0.000000169 -0.000000141 -0.000000149 35 1 -0.000000021 0.000000948 0.000000403 36 1 0.000000001 0.000000292 0.000000123 37 1 0.000000136 -0.000000481 -0.000000115 38 1 0.000000013 -0.000001177 -0.000000507 39 1 -0.000000621 -0.000001324 -0.000000966 40 1 -0.000000500 -0.000000610 -0.000000567 41 1 -0.000000342 0.000000037 -0.000000163 42 1 -0.000000162 0.000001042 0.000000365 43 1 0.000000202 0.000001392 0.000000726 44 1 0.000000655 0.000000468 0.000000626 45 1 0.000000542 0.000000048 0.000000314 46 1 -0.000000786 0.000000536 -0.000000228 47 1 -0.000000784 0.000001044 -0.000000016 48 1 -0.000000692 0.000000987 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000032 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= -5.00D-12 DEPred=-1.72D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00258 0.00307 0.00400 0.00508 Eigenvalues --- 0.00797 0.00944 0.01201 0.01435 0.01627 Eigenvalues --- 0.01798 0.01923 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02267 0.02299 0.02396 Eigenvalues --- 0.02485 0.02498 0.03113 0.04634 0.04645 Eigenvalues --- 0.04893 0.05109 0.05455 0.05538 0.05582 Eigenvalues --- 0.05752 0.06015 0.06585 0.06715 0.07138 Eigenvalues --- 0.07424 0.08536 0.08572 0.09874 0.12616 Eigenvalues --- 0.15007 0.15561 0.15808 0.15889 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16106 0.16193 0.16899 0.18457 Eigenvalues --- 0.18910 0.19315 0.20727 0.22004 0.22095 Eigenvalues --- 0.22342 0.22965 0.23024 0.23364 0.23863 Eigenvalues --- 0.23972 0.24566 0.24786 0.24849 0.24972 Eigenvalues --- 0.25072 0.25129 0.25819 0.26158 0.26592 Eigenvalues --- 0.27436 0.29375 0.29428 0.29513 0.31139 Eigenvalues --- 0.32475 0.33461 0.34436 0.34484 0.34520 Eigenvalues --- 0.34583 0.34689 0.34818 0.35304 0.35347 Eigenvalues --- 0.35414 0.35442 0.35474 0.35491 0.35604 Eigenvalues --- 0.35690 0.35962 0.36070 0.36375 0.36934 Eigenvalues --- 0.39742 0.40379 0.40916 0.41774 0.42338 Eigenvalues --- 0.42875 0.44225 0.45361 0.45725 0.46521 Eigenvalues --- 0.46730 0.46820 0.47486 0.47517 0.47919 Eigenvalues --- 0.48021 0.48371 0.49087 0.50839 0.51423 Eigenvalues --- 0.52251 0.53686 0.54106 0.56078 0.59242 Eigenvalues --- 0.63599 0.67582 1.25987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.91969558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90050768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.686441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817168 2.790035 3 9 0 2.391332 9.345238 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110903 11.214543 5.090710 6 7 0 2.125525 10.941220 5.939060 7 7 0 2.681282 12.651150 4.565563 8 7 0 -0.489327 7.380104 6.492308 9 7 0 3.766283 4.199790 11.972320 10 6 0 3.039742 11.827500 5.584274 11 6 0 1.459768 12.231653 4.281604 12 6 0 -0.109699 10.439043 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344515 4.379679 15 6 0 -1.369745 7.119391 3.455923 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110579 6.362887 10.063664 22 6 0 0.820027 5.787035 10.912854 23 6 0 2.016334 5.273698 10.389926 24 6 0 2.265923 5.345692 9.012287 25 6 0 1.325498 5.920951 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709454 0.659611 29 6 0 0.339172 10.493152 0.044165 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884485 6.084741 33 1 0 0.801803 12.632160 3.523083 34 1 0 0.898479 7.980578 5.330080 35 1 0 -2.210877 8.979443 4.143989 36 1 0 -2.733843 7.070018 8.960872 37 1 0 -1.020675 6.776267 10.485667 38 1 0 0.630841 5.739754 11.979821 39 1 0 3.190884 4.948680 8.607843 40 1 0 1.514003 5.969814 7.105386 41 1 0 1.960988 8.672032 2.421736 42 1 0 0.462293 10.806134 -0.986514 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941704 11.087870 4.836171 45 1 0 -0.251744 10.115181 6.146550 46 1 0 -0.490044 6.497025 3.635562 47 1 0 -2.265124 6.519466 3.637552 48 1 0 -1.371475 7.427378 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884225 5.610093 2.852444 0.000000 6 N 5.938702 5.186195 6.195533 3.086660 1.350503 7 N 7.633027 5.326150 5.677847 4.515762 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384990 9 N 9.349224 12.699490 13.141440 9.011227 10.179114 10 C 7.218946 5.844676 6.183133 4.074170 2.083204 11 C 6.596124 4.018626 5.280931 3.827115 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775469 4.072177 5.347671 19 C 8.188863 11.582969 12.242063 7.976604 9.179394 20 C 3.982864 7.642705 9.471929 4.748865 6.060384 21 C 4.699270 8.734472 10.829028 6.071515 7.054138 22 C 6.073827 9.959786 11.624422 6.958450 7.964911 23 C 6.764675 10.225737 11.204116 6.763245 8.012186 24 C 6.297186 9.316362 9.898623 5.606799 7.152359 25 C 4.981853 7.997027 8.962257 4.468928 6.128799 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919652 6.823299 4.796609 3.125399 33 H 6.777015 3.412368 5.102602 4.320777 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851081 37 H 4.423457 8.746294 11.360552 6.574124 7.303935 38 H 6.770109 10.822131 12.673218 7.979481 8.812697 39 H 7.122449 9.755101 9.735489 5.794979 7.480480 40 H 4.926403 7.377018 7.952411 3.621978 5.632813 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444167 44 H 4.150765 2.316428 6.159329 3.361936 2.072205 45 H 3.497298 3.846045 6.772764 2.721191 2.044554 46 H 4.208512 4.651708 5.471312 2.630700 5.189939 47 H 3.463534 4.388896 6.572885 3.945793 5.962632 48 H 4.611345 3.467518 4.882060 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452537 6.445853 0.000000 9 N 9.194520 11.289941 7.632506 0.000000 10 C 1.321801 1.358184 5.749625 9.975819 0.000000 11 C 2.203544 1.322387 5.676593 11.356846 2.087248 12 C 2.434926 3.603325 3.376464 10.049171 3.473873 13 C 3.297990 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172183 10.364935 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044451 2.306737 7.760532 7.354309 18 C 5.252828 7.378640 1.378670 6.862467 6.560369 19 C 8.261216 10.413676 6.486658 1.163213 9.127027 20 C 5.643479 7.883084 2.462904 5.393121 6.869679 21 C 6.555430 8.807148 3.732662 4.832392 7.736372 22 C 7.280700 9.532494 4.877859 3.510305 8.355126 23 C 7.207145 9.422959 5.089863 2.592214 8.191091 24 C 6.385482 8.562452 4.252120 3.510836 7.373188 25 C 5.552380 7.754980 2.871219 4.833496 6.672481 26 C 4.023523 4.382583 4.427012 11.345338 4.659436 27 C 4.397581 4.502674 5.181883 11.508991 4.787744 28 C 5.483278 5.080318 6.531367 12.821913 5.635124 29 C 6.175889 5.530414 7.208054 13.915186 6.306058 30 C 5.916255 5.428602 6.690524 13.790190 6.208618 31 C 4.909040 4.873730 5.365997 12.571947 5.434541 32 H 2.101061 2.151171 6.370655 9.683569 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262193 5.057382 1.907184 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932600 3.350793 7.717427 8.207882 37 H 6.922214 9.125040 4.073556 5.635898 8.125613 38 H 8.110495 10.341321 5.835951 3.493214 9.152403 39 H 6.645896 8.713654 4.891959 3.494514 7.515516 40 H 5.142874 7.242478 2.525492 5.647371 6.241326 41 H 4.189016 4.576920 4.923686 10.699239 4.595905 42 H 7.123775 6.257280 8.281066 14.916150 7.131738 43 H 6.713189 6.094335 7.452678 14.704720 6.975833 44 H 3.262785 3.955136 4.085947 10.978862 4.118085 45 H 2.525233 4.187278 2.767063 9.223664 3.752608 46 H 5.647847 6.985375 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752842 48 H 6.086693 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681097 4.387804 4.270113 3.670762 4.346680 19 C 10.394370 8.972017 8.927986 8.919926 9.263364 20 C 7.400315 5.369022 5.282777 4.933532 5.478279 21 C 8.386932 6.411912 6.528317 6.146298 6.769050 22 C 9.269080 7.492022 7.594899 7.344596 7.885182 23 C 9.275478 7.683390 7.628971 7.543356 7.934261 24 C 8.393194 6.839677 6.597865 6.599029 6.872937 25 C 7.414698 5.641186 5.342656 5.237057 5.562505 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925433 34 H 4.414293 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131691 5.747490 5.877008 4.951738 5.671654 37 H 8.625788 6.564972 6.820683 6.312893 7.046764 38 H 10.104178 8.352783 8.556454 8.275307 8.863554 39 H 8.646086 7.296831 6.938988 7.074720 7.214819 40 H 6.869302 5.155132 4.627020 4.613641 4.791253 41 H 4.047373 3.828738 2.726234 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013393 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171264 1.092978 48 H 5.882956 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956502 7.074029 8.928415 7.173693 33 H 5.731542 7.623352 7.225606 11.307122 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883549 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671944 13.627233 9.876280 44 H 3.379885 5.139695 5.008906 9.885336 6.130772 45 H 2.556637 3.927248 3.540250 8.132815 4.485818 46 H 2.766988 4.796136 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435865 5.582050 48 H 3.436362 5.706846 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077345 9.031113 7.922390 6.712240 27 C 8.698120 9.605306 9.359044 8.136728 7.052731 28 C 10.081369 10.988524 10.717452 9.472950 8.413586 29 C 10.846739 11.853572 11.708559 10.518362 9.377563 30 C 10.332329 11.439320 11.457320 10.361676 9.131640 31 C 8.978981 10.109977 10.189790 9.146828 7.884955 32 H 7.949492 8.401461 8.133960 7.370479 6.859928 33 H 9.105791 10.072974 10.137829 9.239460 8.180862 34 H 5.103131 5.998763 5.846268 4.729818 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662782 7.388700 6.406029 42 H 11.923803 12.919532 12.745442 11.534537 10.415734 43 H 11.065141 12.224329 12.325075 11.274981 10.012228 44 H 7.095275 8.254007 8.567309 7.791112 6.554742 45 H 5.426179 6.526806 6.825714 6.107300 4.917467 46 H 6.440690 7.428281 7.307523 6.150617 4.920043 47 H 6.779491 7.936286 8.091809 7.127124 5.814766 48 H 7.831951 8.934989 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435980 7.197649 7.207268 33 H 3.174600 3.708362 4.122245 4.110019 3.623806 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340724 9.143867 10.514492 11.166440 10.527540 38 H 10.055673 10.629301 12.014887 12.850672 12.390310 39 H 8.144530 8.173836 9.455337 10.592923 10.578241 40 H 5.893343 6.117176 7.455028 8.467683 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463043 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192201 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991172 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544458 5.215893 5.207856 37 H 9.150463 8.404878 9.278496 5.631483 6.818170 38 H 11.044730 9.156563 10.911046 7.022250 8.942663 39 H 9.441060 7.424400 9.518317 5.019090 8.084063 40 H 7.126744 6.495517 7.597827 2.752046 5.630494 41 H 3.369655 5.280527 4.270748 3.172617 4.523839 42 H 3.390749 7.978825 4.877100 6.933497 6.066688 43 H 2.136509 7.995353 4.120214 6.556890 4.579168 44 H 2.813193 5.156272 2.673733 3.644925 2.556439 45 H 4.109456 4.603097 3.785198 2.558547 3.022971 46 H 4.246879 7.426933 6.270678 2.645811 3.063032 47 H 4.426061 8.601740 6.839896 3.874001 2.512152 48 H 3.062202 7.887414 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804046 10.085859 7.324201 5.425713 42 H 11.096141 12.249488 13.922014 11.567484 9.485512 43 H 9.734762 11.177398 13.144233 11.543555 9.235675 44 H 6.030593 7.107247 9.061291 8.306229 6.113455 45 H 4.832622 5.528791 7.345091 6.678501 4.606657 46 H 5.807055 6.876299 8.453195 6.377318 4.041514 47 H 5.372201 6.965004 8.864988 7.545806 5.158468 48 H 6.702992 8.111928 9.924021 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904940 4.824721 48 H 3.557341 5.128178 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660699991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000018 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2296 2094. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000742 0.000000304 2 9 0.000000316 0.000001100 0.000000667 3 9 -0.000000456 0.000000343 -0.000000133 4 8 -0.000000163 -0.000000035 -0.000000192 5 7 0.000000798 -0.000000018 0.000000270 6 7 0.000000806 -0.000000651 0.000000231 7 7 0.000000900 -0.000000471 0.000000246 8 7 -0.000000289 0.000000069 -0.000000046 9 7 -0.000000431 -0.000002056 -0.000001169 10 6 0.000000914 -0.000000920 0.000000318 11 6 0.000000873 -0.000000106 0.000000509 12 6 0.000000522 0.000000101 0.000000361 13 6 0.000000096 0.000000417 0.000000146 14 6 -0.000000191 0.000000613 0.000000198 15 6 -0.000000635 0.000000804 -0.000000015 16 6 -0.000000059 0.000000445 0.000000110 17 6 0.000000030 0.000000305 0.000000064 18 6 -0.000000089 -0.000000097 -0.000000047 19 6 -0.000000279 -0.000001769 -0.000000902 20 6 -0.000000204 -0.000000458 -0.000000314 21 6 -0.000000022 -0.000000632 -0.000000376 22 6 -0.000000076 -0.000001034 -0.000000531 23 6 -0.000000385 -0.000001261 -0.000000766 24 6 -0.000000500 -0.000001131 -0.000000843 25 6 -0.000000398 -0.000000754 -0.000000520 26 6 0.000000001 0.000000518 0.000000227 27 6 -0.000000211 0.000000342 0.000000010 28 6 -0.000000275 0.000000505 0.000000127 29 6 -0.000000110 0.000000915 0.000000303 30 6 0.000000078 0.000001100 0.000000516 31 6 0.000000101 0.000000922 0.000000494 32 1 0.000001072 -0.000001130 0.000000113 33 1 0.000000964 0.000000177 0.000000675 34 1 -0.000000197 -0.000000159 -0.000000084 35 1 -0.000000042 0.000000961 0.000000389 36 1 0.000000039 0.000000273 0.000000168 37 1 0.000000130 -0.000000435 -0.000000118 38 1 0.000000038 -0.000001169 -0.000000497 39 1 -0.000000622 -0.000001352 -0.000000943 40 1 -0.000000530 -0.000000621 -0.000000576 41 1 -0.000000349 0.000000058 -0.000000187 42 1 -0.000000159 0.000001038 0.000000366 43 1 0.000000190 0.000001393 0.000000731 44 1 0.000000649 0.000000465 0.000000562 45 1 0.000000530 0.000000071 0.000000365 46 1 -0.000000814 0.000000548 -0.000000240 47 1 -0.000000807 0.000001035 -0.000000010 48 1 -0.000000696 0.000000999 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000031 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= -3.55D-11 DEPred=-8.69D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00264 0.00304 0.00399 0.00489 Eigenvalues --- 0.00801 0.00946 0.01213 0.01431 0.01628 Eigenvalues --- 0.01797 0.01923 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02254 0.02267 0.02299 0.02398 Eigenvalues --- 0.02485 0.02499 0.03116 0.04638 0.04645 Eigenvalues --- 0.04912 0.05111 0.05449 0.05539 0.05583 Eigenvalues --- 0.05732 0.06026 0.06599 0.06715 0.07136 Eigenvalues --- 0.07424 0.08542 0.08570 0.09882 0.12617 Eigenvalues --- 0.15020 0.15569 0.15817 0.15890 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16107 0.16191 0.16896 0.18489 Eigenvalues --- 0.18937 0.19310 0.20768 0.22009 0.22135 Eigenvalues --- 0.22366 0.22965 0.23051 0.23355 0.23858 Eigenvalues --- 0.23972 0.24565 0.24790 0.24852 0.24970 Eigenvalues --- 0.25073 0.25127 0.25816 0.26158 0.26599 Eigenvalues --- 0.27442 0.29375 0.29413 0.29514 0.31134 Eigenvalues --- 0.32480 0.33455 0.34444 0.34490 0.34521 Eigenvalues --- 0.34592 0.34688 0.34819 0.35310 0.35353 Eigenvalues --- 0.35414 0.35441 0.35474 0.35491 0.35609 Eigenvalues --- 0.35692 0.35961 0.36059 0.36371 0.36939 Eigenvalues --- 0.39746 0.40397 0.40955 0.41780 0.42339 Eigenvalues --- 0.42887 0.44239 0.45364 0.45760 0.46516 Eigenvalues --- 0.46754 0.46822 0.47477 0.47533 0.47923 Eigenvalues --- 0.48031 0.48369 0.49098 0.50842 0.51460 Eigenvalues --- 0.52282 0.53688 0.54110 0.56066 0.59259 Eigenvalues --- 0.63586 0.67604 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.67992564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88973115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54389 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59165 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00000 0.00000 3.05785 D34 -1.11083 0.00000 0.00000 0.00000 0.00000 -1.11083 D35 1.00332 0.00000 0.00000 0.00000 0.00000 1.00333 D36 -1.13853 0.00000 0.00000 0.00000 0.00000 -1.13853 D37 0.97598 -0.00000 0.00000 0.00000 0.00000 0.97598 D38 3.09013 -0.00000 0.00000 0.00000 0.00000 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76927 D66 1.34383 -0.00000 0.00000 -0.00000 -0.00000 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86768 0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86931 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27337 -0.00000 0.00000 -0.00002 -0.00002 -0.27340 D75 -0.28804 -0.00000 0.00000 -0.00003 -0.00003 -0.28806 D76 2.85247 -0.00000 0.00000 -0.00003 -0.00003 2.85245 D77 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.096369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939047 7 7 0 2.681259 12.651172 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584264 11 6 0 1.459747 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362916 10.063668 22 6 0 0.820039 5.787062 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345654 9.012282 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974631 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084723 33 1 0 0.801771 12.632180 3.523103 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020647 6.776325 10.485672 38 1 0 0.630865 5.739805 11.979828 39 1 0 3.190854 4.948616 8.607837 40 1 0 1.513976 5.969756 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087861 4.836174 45 1 0 -0.251742 10.115174 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610090 2.852449 0.000000 6 N 5.938702 5.186190 6.195516 3.086656 1.350503 7 N 7.633018 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218944 5.844668 6.183120 4.074174 2.083204 11 C 6.596112 4.018618 5.280944 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188862 11.582969 12.242067 7.976606 9.179404 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699271 8.734460 10.829021 6.071505 7.054119 22 C 6.073827 9.959776 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316370 9.898635 5.606811 7.152389 25 C 4.981851 7.997035 8.962269 4.468942 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823278 4.796611 3.125399 33 H 6.776997 3.412360 5.102632 4.320796 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423458 8.746273 11.360537 6.574106 7.303897 38 H 6.770110 10.822116 12.673207 7.979468 8.812671 39 H 7.122447 9.755116 9.735510 5.795000 7.480527 40 H 4.926400 7.377035 7.952434 3.622007 5.632867 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208518 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194537 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975845 0.000000 11 C 2.203544 1.322386 5.676600 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413700 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207160 9.422978 5.089862 2.592214 8.191113 24 C 6.385519 8.562500 4.252122 3.510836 7.373237 25 C 5.552419 7.755025 2.871221 4.833495 6.672527 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787734 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175875 5.530410 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683602 1.081944 33 H 3.232408 2.149318 6.169884 12.299715 3.147119 34 H 3.262194 5.057395 1.907185 8.163213 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932593 3.350793 7.717424 8.207883 37 H 6.922181 9.124998 4.073551 5.635899 8.125577 38 H 8.110474 10.341295 5.835948 3.493214 9.152381 39 H 6.645952 8.713725 4.891962 3.494513 7.515587 40 H 5.142936 7.242549 2.525498 5.647372 6.241398 41 H 4.189001 4.576930 4.923688 10.699242 4.595898 42 H 7.123759 6.257275 8.281067 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683626 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394385 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269067 7.492006 7.594890 7.344593 7.885183 23 C 9.275491 7.683390 7.628971 7.543355 7.934258 24 C 8.393231 6.839692 6.597876 6.599031 6.872930 25 C 7.414734 5.641204 5.342667 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601526 4.874302 5.925443 34 H 4.414306 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951738 5.671659 37 H 8.625745 6.564937 6.820663 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646144 7.296858 6.939006 7.074724 7.214808 40 H 6.869363 5.155167 4.627044 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956508 7.074041 8.928446 7.173710 33 H 5.731540 7.623338 7.225602 11.307135 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885335 6.130765 45 H 2.556636 3.927239 3.540244 8.132813 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922401 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133987 7.370535 6.859980 33 H 9.105768 10.072957 10.137839 9.239494 8.180895 34 H 5.103122 5.998756 5.846268 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791124 6.554755 45 H 5.426156 6.526787 6.825711 6.107314 4.917483 46 H 6.440693 7.428282 7.307518 6.150607 4.920034 47 H 6.779499 7.936291 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174615 3.708388 4.122271 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144548 8.173856 9.455357 10.592942 10.578258 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192203 3.926326 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544440 5.215892 5.207856 37 H 9.150443 8.404845 9.278449 5.631466 6.818163 38 H 11.044716 9.156545 10.911015 7.022239 8.942658 39 H 9.441077 7.424481 9.518372 5.019108 8.084068 40 H 7.126763 6.495594 7.597883 2.752075 5.630500 41 H 3.369655 5.280515 4.270777 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558545 3.022975 46 H 4.246882 7.426933 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324223 5.425739 42 H 11.096140 12.249471 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030579 7.107208 9.061263 8.306253 6.113483 45 H 4.832613 5.528752 7.345064 6.678526 4.606691 46 H 5.807059 6.876305 8.453199 6.377305 4.041496 47 H 5.372208 6.965018 8.864998 7.545788 5.158444 48 H 6.702997 8.111931 9.924023 8.087203 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658996297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3126 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000027 0.000000711 0.000000367 2 9 0.000000335 0.000001105 0.000000667 3 9 -0.000000437 0.000000322 -0.000000129 4 8 -0.000000124 -0.000000064 -0.000000109 5 7 0.000000690 -0.000000269 0.000000460 6 7 0.000000658 -0.000000496 0.000000109 7 7 0.000001241 -0.000000499 0.000000433 8 7 -0.000000171 0.000000068 -0.000000114 9 7 -0.000000460 -0.000002034 -0.000001197 10 6 0.000000938 -0.000000763 0.000000182 11 6 0.000000861 -0.000000207 0.000000502 12 6 0.000000553 0.000000239 0.000000364 13 6 -0.000000010 0.000000323 0.000000174 14 6 -0.000000190 0.000000638 0.000000156 15 6 -0.000000666 0.000000847 -0.000000017 16 6 -0.000000146 0.000000448 0.000000164 17 6 -0.000000057 0.000000285 0.000000120 18 6 -0.000000137 -0.000000020 -0.000000143 19 6 -0.000000173 -0.000001827 -0.000000801 20 6 -0.000000185 -0.000000485 -0.000000351 21 6 -0.000000054 -0.000000645 -0.000000310 22 6 -0.000000231 -0.000001005 -0.000000472 23 6 -0.000000336 -0.000001282 -0.000000810 24 6 -0.000000424 -0.000001123 -0.000000876 25 6 -0.000000444 -0.000000689 -0.000000583 26 6 -0.000000029 0.000000525 0.000000214 27 6 -0.000000225 0.000000328 0.000000039 28 6 -0.000000293 0.000000553 0.000000049 29 6 -0.000000110 0.000000893 0.000000333 30 6 0.000000069 0.000001090 0.000000570 31 6 0.000000107 0.000000919 0.000000446 32 1 0.000001016 -0.000001143 0.000000092 33 1 0.000000902 0.000000220 0.000000582 34 1 -0.000000164 -0.000000142 -0.000000159 35 1 -0.000000029 0.000000945 0.000000400 36 1 0.000000008 0.000000292 0.000000122 37 1 0.000000140 -0.000000489 -0.000000117 38 1 0.000000026 -0.000001197 -0.000000481 39 1 -0.000000588 -0.000001329 -0.000000951 40 1 -0.000000497 -0.000000601 -0.000000556 41 1 -0.000000337 0.000000037 -0.000000170 42 1 -0.000000161 0.000001041 0.000000365 43 1 0.000000203 0.000001392 0.000000727 44 1 0.000000649 0.000000469 0.000000614 45 1 0.000000538 0.000000049 0.000000312 46 1 -0.000000796 0.000000537 -0.000000230 47 1 -0.000000792 0.000001042 -0.000000012 48 1 -0.000000694 0.000000989 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000039 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= 5.78D-11 DEPred=-7.10D-12 R=-8.14D+00 Trust test=-8.14D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00255 0.00308 0.00401 0.00518 Eigenvalues --- 0.00796 0.00942 0.01195 0.01436 0.01627 Eigenvalues --- 0.01798 0.01923 0.02043 0.02068 0.02083 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02267 0.02299 0.02396 Eigenvalues --- 0.02485 0.02498 0.03112 0.04633 0.04646 Eigenvalues --- 0.04885 0.05110 0.05457 0.05539 0.05581 Eigenvalues --- 0.05760 0.06010 0.06577 0.06714 0.07142 Eigenvalues --- 0.07425 0.08538 0.08573 0.09869 0.12621 Eigenvalues --- 0.15025 0.15556 0.15812 0.15893 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16107 0.16195 0.16902 0.18443 Eigenvalues --- 0.18910 0.19313 0.20741 0.22001 0.22080 Eigenvalues --- 0.22327 0.22964 0.23024 0.23366 0.23862 Eigenvalues --- 0.23972 0.24558 0.24788 0.24850 0.24971 Eigenvalues --- 0.25072 0.25129 0.25819 0.26159 0.26600 Eigenvalues --- 0.27440 0.29377 0.29431 0.29515 0.31141 Eigenvalues --- 0.32470 0.33461 0.34435 0.34481 0.34519 Eigenvalues --- 0.34578 0.34689 0.34818 0.35306 0.35348 Eigenvalues --- 0.35414 0.35442 0.35475 0.35491 0.35605 Eigenvalues --- 0.35690 0.35962 0.36067 0.36369 0.36946 Eigenvalues --- 0.39741 0.40387 0.41009 0.41793 0.42334 Eigenvalues --- 0.42873 0.44215 0.45364 0.45651 0.46504 Eigenvalues --- 0.46736 0.46820 0.47485 0.47529 0.47919 Eigenvalues --- 0.48023 0.48379 0.49076 0.50834 0.51408 Eigenvalues --- 0.52241 0.53679 0.54104 0.56076 0.59248 Eigenvalues --- 0.63622 0.67582 1.26013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.07055813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89995234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.392697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699243 2 9 0 -1.993318 10.817171 2.790036 3 9 0 2.391327 9.345233 -0.041479 4 8 0 1.083779 8.428253 4.480559 5 7 0 1.110906 11.214542 5.090710 6 7 0 2.125524 10.941221 5.939064 7 7 0 2.681290 12.651142 4.565562 8 7 0 -0.489327 7.380107 6.492309 9 7 0 3.766285 4.199793 11.972321 10 6 0 3.039744 11.827496 5.584278 11 6 0 1.459776 12.231647 4.281600 12 6 0 -0.109698 10.439045 5.114162 13 6 0 -0.053195 9.196324 4.182570 14 6 0 -1.352529 8.344518 4.379680 15 6 0 -1.369748 7.119393 3.455924 16 6 0 -1.475308 7.895682 5.810245 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981167 4.681843 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110585 6.362874 10.063663 22 6 0 0.820021 5.787023 10.912853 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265929 5.345706 9.012289 25 6 0 1.325504 5.920965 8.171947 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188353 9.284799 1.974628 28 6 0 1.303020 9.709451 0.659609 29 6 0 0.339170 10.493150 0.044163 30 6 0 -0.779368 10.860556 0.785694 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997286 11.884481 6.084747 33 1 0 0.801814 12.632153 3.523075 34 1 0 0.898478 7.980580 5.330080 35 1 0 -2.210878 8.979446 4.143991 36 1 0 -2.733845 7.070016 8.960871 37 1 0 -1.020687 6.776244 10.485664 38 1 0 0.630830 5.739732 11.979819 39 1 0 3.190896 4.948706 8.607847 40 1 0 1.514014 5.969838 7.105389 41 1 0 1.960986 8.672030 2.421734 42 1 0 0.462290 10.806131 -0.986516 43 1 0 -1.565892 11.471805 0.357049 44 1 0 -0.941702 11.087873 4.836169 45 1 0 -0.251744 10.115184 6.146549 46 1 0 -0.490047 6.497027 3.635562 47 1 0 -2.265127 6.519469 3.637554 48 1 0 -1.371478 7.427380 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717686 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447018 3.884227 5.610095 2.852442 0.000000 6 N 5.938702 5.186196 6.195541 3.086661 1.350503 7 N 7.633030 5.326154 5.677847 4.515757 2.192192 8 N 2.556052 5.270885 7.406098 2.760510 4.384988 9 N 9.349224 12.699491 13.141440 9.011227 10.179112 10 C 7.218947 5.844679 6.183140 4.074169 2.083204 11 C 6.596129 4.018628 5.280927 3.827109 1.345686 12 C 4.088703 3.015388 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879161 2.439833 3.848521 15 C 3.715537 3.808649 5.597489 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714637 6.346403 9.526116 4.977105 5.927563 18 C 2.543225 6.358972 8.775469 4.072177 5.347672 19 C 8.188864 11.582970 12.242063 7.976605 9.179392 20 C 3.982864 7.642706 9.471928 4.748865 6.060384 21 C 4.699270 8.734477 10.829031 6.071519 7.054146 22 C 6.073826 9.959790 11.624425 6.958453 7.964919 23 C 6.764675 10.225738 11.204116 6.763245 8.012185 24 C 6.297186 9.316359 9.898618 5.606795 7.152349 25 C 4.981853 7.997024 8.962252 4.468923 6.128788 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683680 29 C 7.844068 3.617362 2.352956 4.949732 5.155930 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006675 6.919654 6.823308 4.796609 3.125399 33 H 6.777021 3.412371 5.102592 4.320770 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249759 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040882 6.851084 37 H 4.423456 8.746302 11.360559 6.574132 7.303952 38 H 6.770108 10.822137 12.673223 7.979487 8.812709 39 H 7.122450 9.755095 9.735482 5.794972 7.480463 40 H 4.926405 7.377011 7.952402 3.621967 5.632793 41 H 6.561006 4.513734 2.589559 2.251150 3.782914 42 H 8.877530 4.504718 2.597788 5.994119 6.125372 43 H 7.374190 2.555517 4.510069 5.769515 5.444169 44 H 4.150771 2.316428 6.159329 3.361936 2.072206 45 H 3.497301 3.846043 6.772765 2.721191 2.044554 46 H 4.208510 4.651708 5.471310 2.630700 5.189938 47 H 3.463530 4.388896 6.572883 3.945794 5.962632 48 H 4.611343 3.467518 4.882059 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445850 0.000000 9 N 9.194517 11.289934 7.632507 0.000000 10 C 1.321801 1.358184 5.749621 9.975812 0.000000 11 C 2.203544 1.322387 5.676591 11.356842 2.087248 12 C 2.434925 3.603325 3.376465 10.049172 3.473873 13 C 3.297992 4.422653 2.970480 10.011692 4.295826 14 C 4.612092 5.903665 2.477581 10.051328 5.733608 15 C 5.743629 6.945679 3.172183 10.364937 6.792625 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044454 2.306736 7.760533 7.354309 18 C 5.252826 7.378639 1.378670 6.862468 6.560366 19 C 8.261213 10.413670 6.486659 1.163213 9.127021 20 C 5.643477 7.883082 2.462904 5.393122 6.869675 21 C 6.555437 8.807156 3.732663 4.832392 7.736379 22 C 7.280705 9.532500 4.877860 3.510305 8.355131 23 C 7.207142 9.422953 5.089863 2.592214 8.191085 24 C 6.385468 8.562435 4.252119 3.510837 7.373171 25 C 5.552366 7.754964 2.871218 4.833496 6.672464 26 C 4.023527 4.382583 4.427012 11.345339 4.659439 27 C 4.397587 4.502674 5.181882 11.508991 4.787748 28 C 5.483285 5.080319 6.531366 12.821913 5.635130 29 C 6.175895 5.530416 7.208053 13.915186 6.306065 30 C 5.916259 5.428605 6.690524 13.790190 6.208623 31 C 4.909043 4.873733 5.365997 12.571948 5.434545 32 H 2.101061 2.151171 6.370651 9.683560 1.081944 33 H 3.232408 2.149318 6.169877 12.299697 3.147119 34 H 3.262192 5.057377 1.907183 8.163213 4.410035 35 H 5.086770 6.131263 3.322081 10.947800 6.144498 36 H 6.908764 8.932604 3.350793 7.717428 8.207883 37 H 6.922229 9.125058 4.073558 5.635898 8.125629 38 H 8.110506 10.341334 5.835952 3.493214 9.152415 39 H 6.645875 8.713627 4.891958 3.494514 7.515490 40 H 5.142850 7.242451 2.525490 5.647372 6.241298 41 H 4.189022 4.576918 4.923685 10.699239 4.595908 42 H 7.123781 6.257284 8.281066 14.916151 7.131745 43 H 6.713193 6.094339 7.452678 14.704721 6.975838 44 H 3.262784 3.955137 4.085949 10.978864 4.118085 45 H 2.525231 4.187278 2.767063 9.223666 3.752607 46 H 5.647849 6.985372 2.990123 9.638215 6.683624 47 H 6.642790 7.932570 3.470417 10.546429 7.752841 48 H 6.086695 6.954836 4.179220 11.326925 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522578 1.504342 2.481248 17 C 7.214555 4.789576 4.817717 3.915581 4.672529 18 C 6.681097 4.387806 4.270114 3.670762 4.346680 19 C 10.394366 8.972018 8.927987 8.919926 9.263365 20 C 7.400315 5.369024 5.282778 4.933533 5.478279 21 C 8.386941 6.411921 6.528322 6.146299 6.769049 22 C 9.269088 7.492030 7.594903 7.344597 7.885181 23 C 9.275475 7.683391 7.628972 7.543356 7.934262 24 C 8.393180 6.839671 6.597862 6.599028 6.872940 25 C 7.414685 5.641180 5.342652 5.237057 5.562507 26 C 3.319244 2.518466 1.525002 2.538022 2.997928 27 C 3.752294 3.588021 2.534615 3.622773 3.664301 28 C 4.416431 4.729812 3.809708 4.770106 4.655263 29 C 4.715295 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643418 33 H 1.081055 2.858694 3.601513 4.874298 5.925430 34 H 4.414288 2.665913 1.923667 2.470373 3.065771 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131696 5.747494 5.877009 4.951738 5.671652 37 H 8.625807 6.564987 6.820691 6.312896 7.046761 38 H 10.104192 8.352794 8.556460 8.275309 8.863552 39 H 8.646064 7.296820 6.938982 7.074719 7.214822 40 H 6.869279 5.155118 4.627011 4.613639 4.791258 41 H 4.047368 3.828739 2.726234 3.862666 3.817593 42 H 5.547984 6.138420 5.438442 6.176501 6.056706 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717143 1.091095 2.189656 2.811256 4.223403 45 H 3.299509 1.091278 2.177370 2.732913 4.179014 46 H 6.091392 4.227344 2.788596 2.170440 1.092467 47 H 6.849721 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763002 27 C 4.872032 7.236118 6.550269 10.519517 7.365488 28 C 6.126819 8.529473 7.903283 11.853599 8.745242 29 C 6.579276 8.992567 8.553382 12.907193 9.546559 30 C 5.875451 8.224462 7.967938 12.730874 9.097430 31 C 4.534347 6.862832 6.616153 11.491682 7.770012 32 H 6.777548 7.956500 7.074026 8.928406 7.173688 33 H 5.731543 7.623358 7.225608 11.307119 8.092889 34 H 2.423350 4.173125 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940741 37 H 4.829013 2.741429 2.729873 4.583050 2.163401 38 H 6.866409 5.069143 4.648093 2.675482 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035286 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521826 8.787499 8.671945 13.627234 9.876280 44 H 3.379888 5.139701 5.008910 9.885338 6.130775 45 H 2.556637 3.927252 3.540253 8.132817 4.485820 46 H 2.766988 4.796135 4.187583 8.573780 5.083939 47 H 2.690421 4.482089 4.395356 9.435867 5.582050 48 H 3.436362 5.706845 5.403190 10.241514 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036403 9.077349 9.031113 7.922387 6.712236 27 C 8.698124 9.605309 9.359044 8.136724 7.052727 28 C 10.081373 10.988528 10.717452 9.472947 8.413582 29 C 10.846743 11.853576 11.708559 10.518358 9.377559 30 C 10.332333 11.439324 11.457320 10.361673 9.131637 31 C 8.978986 10.109981 10.189791 9.146825 7.884951 32 H 7.949498 8.401465 8.133952 7.370459 6.859909 33 H 9.105801 10.072982 10.137827 9.239448 8.180851 34 H 5.103135 5.998767 5.846268 4.729815 3.535616 35 H 6.804425 8.074368 8.403189 7.546270 6.171284 36 H 2.932182 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040142 8.662782 7.388696 6.406024 42 H 11.923807 12.919536 12.745442 11.534533 10.415731 43 H 11.065146 12.224333 12.325075 11.274977 10.012225 44 H 7.095285 8.254015 8.567311 7.791107 6.554738 45 H 5.426189 6.526814 6.825716 6.107295 4.917461 46 H 6.440688 7.428280 7.307524 6.150620 4.920047 47 H 6.779487 7.936283 8.091809 7.127128 5.814771 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616185 6.435988 7.197657 7.207275 33 H 3.174594 3.708353 4.122236 4.110012 3.623803 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340732 9.143875 10.514499 11.166448 10.527548 38 H 10.055679 10.629307 12.014893 12.850678 12.390316 39 H 8.144523 8.173828 9.455330 10.592917 10.578235 40 H 5.893335 6.117167 7.455019 8.467676 8.313680 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653410 4.731919 5.436428 5.219756 47 H 4.007319 4.726404 5.637005 5.956926 5.402372 48 H 2.666398 3.192200 3.926323 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471514 0.000000 33 H 3.117133 4.163198 0.000000 34 H 4.434949 5.041089 4.991166 0.000000 35 H 2.835414 7.123697 4.775366 3.474569 0.000000 36 H 7.861000 8.761238 8.544465 5.215893 5.207856 37 H 9.150471 8.404892 9.278515 5.631490 6.818173 38 H 11.044736 9.156574 10.911060 7.022255 8.942665 39 H 9.441054 7.424371 9.518297 5.019084 8.084061 40 H 7.126736 6.495488 7.597806 2.752035 5.630492 41 H 3.369655 5.280533 4.270738 3.172617 4.523839 42 H 3.390749 7.978834 4.877094 6.933497 6.066688 43 H 2.136509 7.995360 4.120214 6.556890 4.579169 44 H 2.813192 5.156271 2.673736 3.644925 2.556440 45 H 4.109455 4.603096 3.785200 2.558547 3.022970 46 H 4.246879 7.426933 6.270673 2.645812 3.063032 47 H 4.426061 8.601740 6.839893 3.874001 2.512152 48 H 3.062201 7.887416 5.749549 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804053 10.085865 7.324194 5.425703 42 H 11.096141 12.249496 13.922020 11.567477 9.485504 43 H 9.734764 11.177406 13.144239 11.543549 9.235668 44 H 6.030599 7.107263 9.061303 8.306221 6.113443 45 H 4.832627 5.528807 7.345104 6.678492 4.606644 46 H 5.807052 6.876296 8.453193 6.377323 4.041521 47 H 5.372197 6.964997 8.864984 7.545813 5.158477 48 H 6.702990 8.111926 9.924020 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566521 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390535 6.054297 4.766689 4.410545 47 H 4.896097 6.869957 5.981328 4.904941 4.824721 48 H 3.557340 5.128176 4.538682 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660564826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000024 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000054 0.000000720 0.000000327 2 9 0.000000304 0.000001099 0.000000670 3 9 -0.000000461 0.000000350 -0.000000135 4 8 -0.000000125 -0.000000048 -0.000000272 5 7 0.000000672 -0.000000024 0.000000207 6 7 0.000000932 -0.000000673 0.000000329 7 7 0.000000871 -0.000000557 0.000000295 8 7 -0.000000299 0.000000090 -0.000000118 9 7 -0.000000435 -0.000002053 -0.000001174 10 6 0.000000909 -0.000000855 0.000000245 11 6 0.000000977 -0.000000014 0.000000529 12 6 0.000000492 0.000000026 0.000000342 13 6 0.000000109 0.000000464 0.000000141 14 6 -0.000000201 0.000000584 0.000000215 15 6 -0.000000625 0.000000807 0.000000000 16 6 -0.000000029 0.000000458 0.000000055 17 6 -0.000000015 0.000000336 0.000000037 18 6 -0.000000123 -0.000000129 0.000000067 19 6 -0.000000375 -0.000001709 -0.000000990 20 6 -0.000000184 -0.000000465 -0.000000282 21 6 -0.000000025 -0.000000631 -0.000000406 22 6 0.000000046 -0.000001087 -0.000000574 23 6 -0.000000388 -0.000001267 -0.000000726 24 6 -0.000000516 -0.000001139 -0.000000751 25 6 -0.000000383 -0.000000762 -0.000000500 26 6 0.000000007 0.000000515 0.000000239 27 6 -0.000000185 0.000000339 -0.000000021 28 6 -0.000000300 0.000000505 0.000000155 29 6 -0.000000092 0.000000915 0.000000302 30 6 0.000000101 0.000001095 0.000000487 31 6 0.000000076 0.000000938 0.000000500 32 1 0.000001035 -0.000001137 0.000000096 33 1 0.000000943 0.000000175 0.000000671 34 1 -0.000000216 -0.000000179 -0.000000014 35 1 -0.000000042 0.000000974 0.000000386 36 1 0.000000064 0.000000268 0.000000165 37 1 0.000000131 -0.000000421 -0.000000115 38 1 0.000000043 -0.000001160 -0.000000506 39 1 -0.000000635 -0.000001356 -0.000000939 40 1 -0.000000537 -0.000000627 -0.000000596 41 1 -0.000000348 0.000000061 -0.000000185 42 1 -0.000000159 0.000001035 0.000000374 43 1 0.000000184 0.000001394 0.000000735 44 1 0.000000648 0.000000479 0.000000540 45 1 0.000000528 0.000000079 0.000000402 46 1 -0.000000814 0.000000551 -0.000000242 47 1 -0.000000811 0.000001033 -0.000000011 48 1 -0.000000696 0.000001006 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000194 RMS 0.000000044 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= -2.59D-11 DEPred=-1.39D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00265 0.00304 0.00399 0.00489 Eigenvalues --- 0.00802 0.00946 0.01214 0.01431 0.01629 Eigenvalues --- 0.01797 0.01923 0.02044 0.02068 0.02083 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02247 0.02254 0.02268 0.02299 0.02399 Eigenvalues --- 0.02485 0.02499 0.03116 0.04639 0.04646 Eigenvalues --- 0.04914 0.05112 0.05449 0.05539 0.05583 Eigenvalues --- 0.05729 0.06026 0.06603 0.06713 0.07141 Eigenvalues --- 0.07424 0.08544 0.08568 0.09883 0.12619 Eigenvalues --- 0.15029 0.15569 0.15824 0.15891 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16106 0.16193 0.16898 0.18486 Eigenvalues --- 0.18937 0.19309 0.20795 0.22009 0.22141 Eigenvalues --- 0.22361 0.22964 0.23051 0.23356 0.23860 Eigenvalues --- 0.23970 0.24562 0.24794 0.24852 0.24970 Eigenvalues --- 0.25074 0.25127 0.25816 0.26164 0.26593 Eigenvalues --- 0.27446 0.29376 0.29420 0.29516 0.31135 Eigenvalues --- 0.32492 0.33450 0.34443 0.34489 0.34521 Eigenvalues --- 0.34590 0.34689 0.34820 0.35311 0.35353 Eigenvalues --- 0.35415 0.35443 0.35475 0.35491 0.35611 Eigenvalues --- 0.35691 0.35962 0.36064 0.36376 0.36949 Eigenvalues --- 0.39747 0.40396 0.40992 0.41796 0.42340 Eigenvalues --- 0.42889 0.44247 0.45363 0.45774 0.46509 Eigenvalues --- 0.46750 0.46823 0.47468 0.47531 0.47922 Eigenvalues --- 0.48031 0.48371 0.49105 0.50849 0.51465 Eigenvalues --- 0.52296 0.53691 0.54110 0.56062 0.59253 Eigenvalues --- 0.63597 0.67613 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.63916702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88783140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.558886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651174 4.565567 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584263 11 6 0 1.459745 12.231670 4.281614 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084721 33 1 0 0.801768 12.632182 3.523104 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020645 6.776330 10.485672 38 1 0 0.630867 5.739810 11.979829 39 1 0 3.190852 4.948611 8.607837 40 1 0 1.513974 5.969752 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806141 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941710 11.087860 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186189 6.195514 3.086656 1.350503 7 N 7.633018 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141445 9.011229 10.179126 10 C 7.218944 5.844667 6.183119 4.074175 2.083204 11 C 6.596111 4.018617 5.280945 3.827131 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597494 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927554 18 C 2.543225 6.358968 8.775471 4.072177 5.347672 19 C 8.188863 11.582969 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734459 10.829021 6.071504 7.054117 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225736 11.204120 6.763247 8.012195 24 C 6.297184 9.316370 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823276 4.796611 3.125399 33 H 6.776996 3.412359 5.102634 4.320798 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673207 7.979467 8.812669 39 H 7.122447 9.755117 9.735512 5.795002 7.480531 40 H 4.926400 7.377036 7.952436 3.622009 5.632871 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150749 2.316429 6.159332 3.361936 2.072204 45 H 3.497291 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467521 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191115 24 C 6.385523 8.562504 4.252122 3.510836 7.373241 25 C 5.552422 7.755029 2.871222 4.833496 6.672531 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502680 5.181884 11.508994 4.787734 28 C 5.483260 5.080320 6.531368 12.821917 5.635110 29 C 6.175873 5.530409 7.208054 13.915189 6.306043 30 C 5.916242 5.428593 6.690524 13.790192 6.208603 31 C 4.909030 4.873724 5.365996 12.571949 5.434530 32 H 2.101061 2.151171 6.370669 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932593 3.350793 7.717423 8.207883 37 H 6.922178 9.124995 4.073550 5.635899 8.125575 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645957 8.713731 4.891963 3.494513 7.515593 40 H 5.142941 7.242555 2.525498 5.647372 6.241404 41 H 4.189000 4.576931 4.923688 10.699243 4.595897 42 H 7.123758 6.257275 8.281067 14.916154 7.131721 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085942 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270111 3.670762 4.346680 19 C 10.394387 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594889 7.344592 7.885184 23 C 9.275492 7.683390 7.628971 7.543355 7.934258 24 C 8.393234 6.839693 6.597876 6.599031 6.872929 25 C 7.414737 5.641205 5.342668 5.237060 5.562497 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951738 5.671659 37 H 8.625742 6.564933 6.820661 6.312885 7.046769 38 H 10.104148 8.352756 8.556439 8.275302 8.863557 39 H 8.646149 7.296861 6.939008 7.074724 7.214808 40 H 6.869367 5.155169 4.627046 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903283 11.853602 8.745244 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074042 8.928449 7.173712 33 H 5.731540 7.623337 7.225602 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139680 5.008896 9.885334 6.130764 45 H 2.556636 3.927239 3.540244 8.132813 4.485812 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518373 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978969 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133990 7.370540 6.859985 33 H 9.105766 10.072956 10.137840 9.239497 8.180897 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923793 12.919524 12.745444 11.534548 10.415746 43 H 11.065129 12.224320 12.325075 11.274990 10.012238 44 H 7.095249 8.253986 8.567305 7.791125 6.554756 45 H 5.426154 6.526785 6.825711 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127111 5.814753 48 H 7.831953 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435960 7.197628 7.207251 33 H 3.174616 3.708390 4.122273 4.110039 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514474 11.166421 10.527519 38 H 10.055659 10.629288 12.014875 12.850658 12.390295 39 H 8.144550 8.173858 9.455359 10.592944 10.578260 40 H 5.893367 6.117202 7.455052 8.467706 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192203 3.926326 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544439 5.215892 5.207856 37 H 9.150442 8.404843 9.278446 5.631465 6.818162 38 H 11.044715 9.156544 10.911013 7.022238 8.942658 39 H 9.441078 7.424488 9.518376 5.019109 8.084068 40 H 7.126765 6.495601 7.597888 2.752077 5.630501 41 H 3.369655 5.280514 4.270779 3.172618 4.523839 42 H 3.390749 7.978802 4.877120 6.933497 6.066687 43 H 2.136509 7.995336 4.120215 6.556890 4.579166 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426933 6.270694 2.645808 3.063032 47 H 4.426062 8.601741 6.839902 3.873999 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085847 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567504 9.485534 43 H 9.734758 11.177376 13.144218 11.543573 9.235694 44 H 6.030578 7.107204 9.061260 8.306255 6.113485 45 H 4.832613 5.528748 7.345062 6.678528 4.606693 46 H 5.807059 6.876305 8.453199 6.377304 4.041495 47 H 5.372209 6.965020 8.865000 7.545786 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658617978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000026 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3464. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000001 0.000000721 0.000000368 2 9 0.000000360 0.000001096 0.000000654 3 9 -0.000000413 0.000000314 -0.000000146 4 8 -0.000000136 -0.000000064 -0.000000100 5 7 0.000000835 -0.000000283 0.000000557 6 7 0.000000510 -0.000000430 -0.000000019 7 7 0.000001350 -0.000000384 0.000000360 8 7 -0.000000210 0.000000093 -0.000000144 9 7 -0.000000380 -0.000002086 -0.000001125 10 6 0.000000917 -0.000000879 0.000000286 11 6 0.000000661 -0.000000352 0.000000527 12 6 0.000000624 0.000000313 0.000000364 13 6 -0.000000027 0.000000344 0.000000161 14 6 -0.000000193 0.000000625 0.000000153 15 6 -0.000000676 0.000000856 -0.000000019 16 6 -0.000000082 0.000000403 0.000000240 17 6 -0.000000086 0.000000292 0.000000125 18 6 -0.000000097 0.000000002 -0.000000244 19 6 -0.000000577 -0.000001573 -0.000001163 20 6 -0.000000186 -0.000000478 -0.000000390 21 6 -0.000000042 -0.000000674 -0.000000185 22 6 -0.000000001 -0.000001113 -0.000000543 23 6 -0.000000177 -0.000001377 -0.000000682 24 6 -0.000000456 -0.000001139 -0.000000608 25 6 -0.000000346 -0.000000727 -0.000000594 26 6 -0.000000031 0.000000525 0.000000196 27 6 -0.000000259 0.000000330 0.000000082 28 6 -0.000000296 0.000000554 0.000000054 29 6 -0.000000114 0.000000900 0.000000317 30 6 0.000000047 0.000001090 0.000000609 31 6 0.000000124 0.000000900 0.000000456 32 1 0.000001058 -0.000001127 0.000000104 33 1 0.000000915 0.000000244 0.000000567 34 1 -0.000000158 -0.000000140 -0.000000161 35 1 -0.000000023 0.000000943 0.000000401 36 1 -0.000000018 0.000000286 0.000000146 37 1 0.000000109 -0.000000487 -0.000000120 38 1 -0.000000009 -0.000001184 -0.000000534 39 1 -0.000000637 -0.000001294 -0.000000971 40 1 -0.000000505 -0.000000589 -0.000000563 41 1 -0.000000340 0.000000039 -0.000000174 42 1 -0.000000159 0.000001043 0.000000356 43 1 0.000000204 0.000001393 0.000000722 44 1 0.000000657 0.000000455 0.000000630 45 1 0.000000540 0.000000056 0.000000272 46 1 -0.000000797 0.000000540 -0.000000230 47 1 -0.000000790 0.000001039 -0.000000016 48 1 -0.000000693 0.000000983 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000057 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= 1.73D-11 DEPred=-1.56D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00252 0.00309 0.00401 0.00531 Eigenvalues --- 0.00794 0.00941 0.01188 0.01440 0.01627 Eigenvalues --- 0.01798 0.01923 0.02043 0.02068 0.02083 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02253 0.02267 0.02299 0.02396 Eigenvalues --- 0.02485 0.02498 0.03110 0.04631 0.04646 Eigenvalues --- 0.04876 0.05111 0.05458 0.05539 0.05580 Eigenvalues --- 0.05770 0.06004 0.06570 0.06713 0.07148 Eigenvalues --- 0.07427 0.08540 0.08576 0.09864 0.12624 Eigenvalues --- 0.15028 0.15560 0.15805 0.15893 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16105 0.16196 0.16910 0.18417 Eigenvalues --- 0.18903 0.19308 0.20748 0.21994 0.22057 Eigenvalues --- 0.22308 0.22966 0.23025 0.23367 0.23860 Eigenvalues --- 0.23970 0.24540 0.24790 0.24851 0.24970 Eigenvalues --- 0.25073 0.25129 0.25819 0.26163 0.26599 Eigenvalues --- 0.27440 0.29377 0.29449 0.29518 0.31146 Eigenvalues --- 0.32476 0.33455 0.34430 0.34479 0.34517 Eigenvalues --- 0.34571 0.34689 0.34819 0.35304 0.35349 Eigenvalues --- 0.35414 0.35443 0.35474 0.35491 0.35604 Eigenvalues --- 0.35689 0.35962 0.36066 0.36369 0.36952 Eigenvalues --- 0.39735 0.40389 0.40909 0.41782 0.42338 Eigenvalues --- 0.42877 0.44198 0.45362 0.45735 0.46508 Eigenvalues --- 0.46747 0.46821 0.47475 0.47540 0.47923 Eigenvalues --- 0.48034 0.48370 0.49091 0.50836 0.51383 Eigenvalues --- 0.52228 0.53675 0.54102 0.56082 0.59265 Eigenvalues --- 0.63677 0.67577 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.19418728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89854156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 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0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92946 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12506 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13854 D37 0.97598 -0.00000 0.00000 -0.00001 -0.00001 0.97597 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11579 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03770 D44 1.02638 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 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-3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.716552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699244 2 9 0 -1.993318 10.817173 2.790036 3 9 0 2.391323 9.345226 -0.041482 4 8 0 1.083778 8.428255 4.480559 5 7 0 1.110909 11.214542 5.090709 6 7 0 2.125522 10.941221 5.939069 7 7 0 2.681300 12.651134 4.565561 8 7 0 -0.489327 7.380110 6.492311 9 7 0 3.766286 4.199795 11.972321 10 6 0 3.039747 11.827493 5.584283 11 6 0 1.459786 12.231641 4.281596 12 6 0 -0.109697 10.439049 5.114160 13 6 0 -0.053196 9.196326 4.182570 14 6 0 -1.352530 8.344521 4.379681 15 6 0 -1.369751 7.119395 3.455926 16 6 0 -1.475308 7.895685 5.810246 17 6 0 -2.183649 7.277658 8.054299 18 6 0 -0.864030 7.030405 7.772168 19 6 0 2.981168 4.681845 11.262192 20 6 0 0.123640 6.433673 8.681929 21 6 0 -0.110591 6.362860 10.063661 22 6 0 0.820015 5.787009 10.912851 23 6 0 2.016336 5.273701 10.389926 24 6 0 2.265937 5.345723 9.012291 25 6 0 1.325511 5.920980 8.171950 26 6 0 0.071823 9.645959 2.730732 27 6 0 1.188350 9.284796 1.974627 28 6 0 1.303017 9.709447 0.659607 29 6 0 0.339166 10.493147 0.044161 30 6 0 -0.779370 10.860556 0.785693 31 6 0 -0.891916 10.436118 2.099969 32 1 0 3.997287 11.884477 6.084756 33 1 0 0.801829 12.632145 3.523065 34 1 0 0.898477 7.980582 5.330079 35 1 0 -2.210879 8.979449 4.143993 36 1 0 -2.733846 7.070013 8.960871 37 1 0 -1.020699 6.776217 10.485662 38 1 0 0.630818 5.739706 11.979815 39 1 0 3.190910 4.948734 8.607850 40 1 0 1.514027 5.969864 7.105393 41 1 0 1.960982 8.672027 2.421733 42 1 0 0.462286 10.806127 -0.986519 43 1 0 -1.565894 11.471805 0.357048 44 1 0 -0.941700 11.087878 4.836166 45 1 0 -0.251745 10.115188 6.146548 46 1 0 -0.490051 6.497028 3.635563 47 1 0 -2.265130 6.519472 3.637557 48 1 0 -1.371482 7.427382 2.407528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927430 0.000000 3 F 8.717685 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447021 3.884228 5.610097 2.852439 0.000000 6 N 5.938700 5.186198 6.195550 3.086662 1.350503 7 N 7.633033 5.326158 5.677848 4.515751 2.192192 8 N 2.556052 5.270885 7.406097 2.760510 4.384987 9 N 9.349224 12.699492 13.141440 9.011227 10.179109 10 C 7.218947 5.844682 6.183149 4.074167 2.083204 11 C 6.596134 4.018632 5.280923 3.827102 1.345686 12 C 4.088707 3.015388 5.833712 2.422627 1.446312 13 C 4.036806 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008587 5.879160 2.439833 3.848521 15 C 3.715535 3.808649 5.597487 2.963578 5.059290 16 C 1.737227 4.233805 7.162034 2.932682 4.268614 17 C 1.714637 6.346405 9.526116 4.977105 5.927565 18 C 2.543225 6.358974 8.775468 4.072178 5.347672 19 C 8.188864 11.582970 12.242063 7.976605 9.179390 20 C 3.982864 7.642708 9.471928 4.748866 6.060384 21 C 4.699270 8.734483 10.829035 6.071525 7.054157 22 C 6.073826 9.959795 11.624428 6.958458 7.964927 23 C 6.764675 10.225739 11.204116 6.763246 8.012183 24 C 6.297187 9.316356 9.898614 5.606791 7.152337 25 C 4.981854 7.997020 8.962247 4.468918 6.128776 26 C 5.267969 2.374883 3.627077 2.359820 3.018219 27 C 6.424968 3.624374 2.348508 2.650339 3.666045 28 C 7.595401 4.078187 1.344839 4.035987 4.683683 29 C 7.844068 3.617362 2.352956 4.949732 5.155933 30 C 6.931798 2.343703 3.610226 4.799942 4.715043 31 C 5.611428 1.354431 4.068847 3.688101 3.682632 32 H 8.006674 6.919658 6.823321 4.796608 3.125399 33 H 6.777029 3.412375 5.102579 4.320761 2.136033 34 H 4.099365 4.781271 5.739731 0.977974 3.249757 35 H 2.845820 2.292981 6.231553 3.357358 4.114144 36 H 2.448617 7.257327 10.605956 6.040883 6.851088 37 H 4.423456 8.746312 11.360566 6.574140 7.303971 38 H 6.770107 10.822144 12.673229 7.979494 8.812723 39 H 7.122451 9.755089 9.735473 5.794964 7.480443 40 H 4.926406 7.377004 7.952392 3.621955 5.632770 41 H 6.561006 4.513734 2.589559 2.251150 3.782915 42 H 8.877530 4.504718 2.597789 5.994119 6.125375 43 H 7.374192 2.555517 4.510069 5.769515 5.444172 44 H 4.150777 2.316427 6.159329 3.361936 2.072206 45 H 3.497303 3.846041 6.772766 2.721191 2.044554 46 H 4.208508 4.651708 5.471308 2.630702 5.189938 47 H 3.463527 4.388896 6.572881 3.945794 5.962631 48 H 4.611341 3.467518 4.882057 3.365636 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262568 0.000000 8 N 4.452530 6.445846 0.000000 9 N 9.194512 11.289926 7.632506 0.000000 10 C 1.321801 1.358184 5.749616 9.975803 0.000000 11 C 2.203544 1.322387 5.676588 11.356837 2.087248 12 C 2.434925 3.603325 3.376466 10.049174 3.473873 13 C 3.297994 4.422652 2.970481 10.011693 4.295827 14 C 4.612092 5.903664 2.477582 10.051328 5.733607 15 C 5.743630 6.945678 3.172184 10.364937 6.792625 16 C 4.717824 6.437463 1.305063 8.894103 5.991318 17 C 6.038613 8.044456 2.306737 7.760532 7.354308 18 C 5.252824 7.378637 1.378670 6.862467 6.560363 19 C 8.261208 10.413662 6.486659 1.163213 9.127013 20 C 5.643474 7.883078 2.462904 5.393122 6.869671 21 C 6.555445 8.807165 3.732664 4.832392 7.736386 22 C 7.280712 9.532507 4.877861 3.510304 8.355136 23 C 7.207138 9.422947 5.089863 2.592214 8.191078 24 C 6.385453 8.562416 4.252119 3.510836 7.373152 25 C 5.552351 7.754946 2.871217 4.833496 6.672444 26 C 4.023532 4.382584 4.427012 11.345339 4.659443 27 C 4.397595 4.502674 5.181882 11.508991 4.787754 28 C 5.483293 5.080321 6.531366 12.821913 5.635138 29 C 6.175903 5.530421 7.208053 13.915187 6.306073 30 C 5.916265 5.428610 6.690524 13.790191 6.208630 31 C 4.909048 4.873737 5.365997 12.571949 5.434550 32 H 2.101061 2.151172 6.370645 9.683548 1.081944 33 H 3.232408 2.149318 6.169876 12.299693 3.147119 34 H 3.262191 5.057371 1.907183 8.163213 4.410031 35 H 5.086769 6.131264 3.322081 10.947799 6.144498 36 H 6.908762 8.932607 3.350793 7.717428 8.207882 37 H 6.922245 9.125078 4.073561 5.635897 8.125646 38 H 8.110519 10.341348 5.835954 3.493214 9.152427 39 H 6.645852 8.713598 4.891956 3.494514 7.515460 40 H 5.142823 7.242420 2.525488 5.647371 6.241267 41 H 4.189030 4.576915 4.923685 10.699239 4.595913 42 H 7.123789 6.257289 8.281065 14.916151 7.131755 43 H 6.713198 6.094346 7.452678 14.704721 6.975846 44 H 3.262783 3.955139 4.085951 10.978867 4.118085 45 H 2.525228 4.187278 2.767065 9.223669 3.752606 46 H 5.647850 6.985369 2.990124 9.638216 6.683624 47 H 6.642790 7.932568 3.470417 10.546429 7.752841 48 H 6.086698 6.954836 4.179220 11.326925 6.993689 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392942 1.554160 0.000000 14 C 4.798796 2.543843 1.566108 0.000000 15 C 5.901107 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969533 2.522579 1.504342 2.481248 17 C 7.214559 4.789581 4.817718 3.915581 4.672527 18 C 6.681098 4.387809 4.270115 3.670763 4.346679 19 C 10.394362 8.972020 8.927988 8.919927 9.263366 20 C 7.400314 5.369027 5.282779 4.933533 5.478278 21 C 8.386952 6.411932 6.528328 6.146301 6.769047 22 C 9.269096 7.492039 7.594908 7.344598 7.885180 23 C 9.275472 7.683393 7.628973 7.543357 7.934263 24 C 8.393166 6.839666 6.597858 6.599028 6.872942 25 C 7.414670 5.641174 5.342647 5.237056 5.562510 26 C 3.319243 2.518466 1.525002 2.538022 2.997927 27 C 3.752290 3.588021 2.534615 3.622772 3.664300 28 C 4.416428 4.729812 3.809708 4.770105 4.655261 29 C 4.715294 5.090118 4.354551 5.125931 5.093401 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676125 3.114036 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220237 6.637703 7.643418 33 H 1.081055 2.858695 3.601508 4.874297 5.925426 34 H 4.414282 2.665913 1.923667 2.470372 3.065771 35 H 4.906064 2.736169 2.168898 1.093365 2.154236 36 H 8.131701 5.747498 5.877011 4.951737 5.671650 37 H 8.625828 6.565005 6.820701 6.312899 7.046758 38 H 10.104207 8.352808 8.556468 8.275311 8.863549 39 H 8.646040 7.296810 6.938975 7.074717 7.214827 40 H 6.869252 5.155104 4.627001 4.613637 4.791264 41 H 4.047362 3.828740 2.726234 3.862666 3.817592 42 H 5.547984 6.138420 5.438442 6.176501 6.056704 43 H 5.013398 5.081064 4.701136 5.099707 5.346493 44 H 2.717145 1.091095 2.189657 2.811258 4.223405 45 H 3.299509 1.091278 2.177369 2.732912 4.179013 46 H 6.091388 4.227345 2.788596 2.170440 1.092467 47 H 6.849720 4.710555 3.515002 2.171265 1.092978 48 H 5.882951 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597315 2.535708 1.469437 4.229909 0.000000 21 C 4.722663 3.028524 2.502844 3.717696 1.403234 22 C 5.979264 4.406285 3.774378 2.452348 2.424898 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944587 3.764672 2.452416 2.425327 25 C 4.161934 3.764123 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756129 10.290410 6.763002 27 C 4.872031 7.236118 6.550269 10.519517 7.365488 28 C 6.126819 8.529473 7.903283 11.853598 8.745243 29 C 6.579276 8.992568 8.553382 12.907193 9.546560 30 C 5.875451 8.224463 7.967939 12.730874 9.097431 31 C 4.534347 6.862834 6.616154 11.491682 7.770013 32 H 6.777545 7.956497 7.074021 8.928395 7.173681 33 H 5.731545 7.623365 7.225610 11.307116 8.092889 34 H 2.423350 4.173126 3.158016 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702966 36 H 3.491717 1.080604 2.216032 6.607633 2.940742 37 H 4.829015 2.741427 2.729873 4.583049 2.163401 38 H 6.866410 5.069142 4.648093 2.675481 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784483 4.035289 2.687840 4.592437 2.152616 41 H 4.888029 7.130781 6.269192 9.752746 6.897543 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521826 8.787501 8.671946 13.627234 9.876281 44 H 3.379892 5.139708 5.008915 9.885341 6.130779 45 H 2.556638 3.927256 3.540257 8.132820 4.485824 46 H 2.766987 4.796132 4.187582 8.573781 5.083939 47 H 2.690420 4.482086 4.395355 9.435867 5.582049 48 H 3.436362 5.706843 5.403190 10.241514 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036409 9.077354 9.031114 7.922383 6.712231 27 C 8.698129 9.605313 9.359044 8.136720 7.052722 28 C 10.081378 10.988532 10.717452 9.472943 8.413577 29 C 10.846748 11.853580 11.708559 10.518354 9.377555 30 C 10.332339 11.439329 11.457321 10.361669 9.131633 31 C 8.978991 10.109985 10.189792 9.146822 7.884948 32 H 7.949503 8.401468 8.133942 7.370437 6.859887 33 H 9.105814 10.072991 10.137825 9.239435 8.180838 34 H 5.103140 5.998772 5.846269 4.729811 3.535611 35 H 6.804427 8.074369 8.403190 7.546269 6.171282 36 H 2.932179 4.252793 5.275714 5.289012 4.291975 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247590 9.040145 8.662782 7.388691 6.406019 42 H 11.923812 12.919540 12.745442 11.534529 10.415727 43 H 11.065151 12.224338 12.325076 11.274974 10.012221 44 H 7.095297 8.254026 8.567314 7.791104 6.554733 45 H 5.426202 6.526825 6.825719 6.107291 4.917455 46 H 6.440686 7.428278 7.307525 6.150624 4.920051 47 H 6.779482 7.936279 8.091810 7.127133 5.814776 48 H 7.831949 8.934988 8.935006 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627584 5.616194 6.436000 7.197669 7.207284 33 H 3.174587 3.708342 4.122225 4.110005 3.623800 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302185 8.312430 9.600722 10.033392 9.220722 37 H 8.340741 9.143883 10.514507 11.166456 10.527557 38 H 10.055686 10.629314 12.014900 12.850685 12.390323 39 H 8.144516 8.173821 9.455322 10.592909 10.578228 40 H 5.893325 6.117157 7.455010 8.467667 8.313672 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995762 4.060094 45 H 3.463043 4.490919 5.717380 6.142569 5.438081 46 H 3.324182 3.653408 4.731918 5.436427 5.219755 47 H 4.007318 4.726403 5.637003 5.956924 5.402371 48 H 2.666397 3.192199 3.926321 4.232108 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471520 0.000000 33 H 3.117131 4.163198 0.000000 34 H 4.434949 5.041086 4.991160 0.000000 35 H 2.835415 7.123698 4.775368 3.474569 0.000000 36 H 7.861001 8.761235 8.544474 5.215894 5.207855 37 H 9.150481 8.404908 9.278537 5.631498 6.818176 38 H 11.044743 9.156584 10.911076 7.022261 8.942667 39 H 9.441047 7.424337 9.518275 5.019077 8.084059 40 H 7.126728 6.495454 7.597781 2.752022 5.630490 41 H 3.369655 5.280541 4.270726 3.172616 4.523838 42 H 3.390749 7.978847 4.877087 6.933497 6.066688 43 H 2.136509 7.995368 4.120214 6.556890 4.579170 44 H 2.813191 5.156271 2.673740 3.644926 2.556441 45 H 4.109454 4.603094 3.785202 2.558549 3.022968 46 H 4.246878 7.426934 6.270667 2.645813 3.063032 47 H 4.426060 8.601740 6.839891 3.874001 2.512152 48 H 3.062200 7.887419 5.749544 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312180 0.000000 38 H 4.712187 2.456493 0.000000 39 H 6.302950 4.960194 4.306954 0.000000 40 H 4.764194 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804060 10.085871 7.324185 5.425692 42 H 11.096142 12.249504 13.922027 11.567470 9.485496 43 H 9.734765 11.177415 13.144247 11.543543 9.235661 44 H 6.030606 7.107282 9.061317 8.306212 6.113432 45 H 4.832631 5.528827 7.345118 6.678482 4.606630 46 H 5.807050 6.876292 8.453190 6.377329 4.041528 47 H 5.372193 6.964989 8.864978 7.545820 5.158487 48 H 6.702988 8.111924 9.924018 8.087219 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996184 4.538670 0.000000 45 H 4.566522 7.201935 6.089803 1.771797 0.000000 46 H 3.494505 6.390533 6.054297 4.766690 4.410545 47 H 4.896095 6.869955 5.981327 4.904943 4.824720 48 H 3.557339 5.128175 4.538681 4.413868 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660760454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000035 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000035 0.000000681 0.000000375 2 9 0.000000295 0.000001092 0.000000664 3 9 -0.000000460 0.000000358 -0.000000146 4 8 -0.000000066 -0.000000057 -0.000000431 5 7 0.000000533 0.000000011 0.000000119 6 7 0.000001104 -0.000000729 0.000000497 7 7 0.000000788 -0.000000660 0.000000296 8 7 -0.000000327 0.000000112 -0.000000183 9 7 -0.000000491 -0.000002024 -0.000001226 10 6 0.000000861 -0.000000792 0.000000149 11 6 0.000001130 0.000000114 0.000000574 12 6 0.000000483 -0.000000117 0.000000296 13 6 0.000000143 0.000000571 0.000000138 14 6 -0.000000209 0.000000493 0.000000232 15 6 -0.000000614 0.000000821 0.000000025 16 6 -0.000000016 0.000000492 -0.000000011 17 6 -0.000000025 0.000000395 -0.000000037 18 6 -0.000000170 -0.000000204 0.000000284 19 6 -0.000000169 -0.000001824 -0.000000809 20 6 -0.000000185 -0.000000454 -0.000000274 21 6 -0.000000059 -0.000000603 -0.000000483 22 6 -0.000000002 -0.000001051 -0.000000591 23 6 -0.000000453 -0.000001245 -0.000000709 24 6 -0.000000548 -0.000001114 -0.000000882 25 6 -0.000000392 -0.000000758 -0.000000502 26 6 0.000000031 0.000000496 0.000000269 27 6 -0.000000123 0.000000322 -0.000000072 28 6 -0.000000363 0.000000514 0.000000200 29 6 -0.000000055 0.000000912 0.000000293 30 6 0.000000130 0.000001085 0.000000463 31 6 -0.000000000 0.000000995 0.000000486 32 1 0.000000999 -0.000001142 0.000000079 33 1 0.000000936 0.000000172 0.000000686 34 1 -0.000000258 -0.000000225 0.000000134 35 1 -0.000000046 0.000001008 0.000000380 36 1 0.000000104 0.000000256 0.000000155 37 1 0.000000146 -0.000000414 -0.000000116 38 1 0.000000048 -0.000001158 -0.000000480 39 1 -0.000000615 -0.000001377 -0.000000938 40 1 -0.000000545 -0.000000638 -0.000000606 41 1 -0.000000355 0.000000066 -0.000000179 42 1 -0.000000161 0.000001029 0.000000390 43 1 0.000000176 0.000001393 0.000000740 44 1 0.000000640 0.000000501 0.000000510 45 1 0.000000517 0.000000094 0.000000463 46 1 -0.000000811 0.000000559 -0.000000243 47 1 -0.000000816 0.000001027 -0.000000014 48 1 -0.000000696 0.000001014 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000071 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 1.36D-11 DEPred=-2.72D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00267 0.00303 0.00399 0.00489 Eigenvalues --- 0.00803 0.00947 0.01214 0.01433 0.01630 Eigenvalues --- 0.01797 0.01923 0.02044 0.02068 0.02084 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02268 0.02299 0.02399 Eigenvalues --- 0.02485 0.02499 0.03117 0.04639 0.04648 Eigenvalues --- 0.04917 0.05112 0.05450 0.05539 0.05583 Eigenvalues --- 0.05724 0.06028 0.06607 0.06711 0.07148 Eigenvalues --- 0.07424 0.08546 0.08568 0.09884 0.12621 Eigenvalues --- 0.15035 0.15575 0.15816 0.15889 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16018 0.16105 0.16191 0.16902 0.18488 Eigenvalues --- 0.18938 0.19304 0.20822 0.22008 0.22148 Eigenvalues --- 0.22369 0.22968 0.23050 0.23356 0.23864 Eigenvalues --- 0.23969 0.24558 0.24796 0.24853 0.24968 Eigenvalues --- 0.25074 0.25126 0.25816 0.26175 0.26582 Eigenvalues --- 0.27453 0.29378 0.29431 0.29519 0.31138 Eigenvalues --- 0.32503 0.33439 0.34444 0.34491 0.34522 Eigenvalues --- 0.34591 0.34690 0.34820 0.35312 0.35353 Eigenvalues --- 0.35414 0.35440 0.35474 0.35491 0.35612 Eigenvalues --- 0.35692 0.35962 0.36068 0.36388 0.36946 Eigenvalues --- 0.39752 0.40408 0.40953 0.41780 0.42342 Eigenvalues --- 0.42890 0.44261 0.45361 0.45775 0.46519 Eigenvalues --- 0.46748 0.46820 0.47445 0.47531 0.47926 Eigenvalues --- 0.48039 0.48367 0.49094 0.50857 0.51478 Eigenvalues --- 0.52325 0.53697 0.54110 0.56060 0.59244 Eigenvalues --- 0.63618 0.67622 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.41817295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88139233D-03 Quartic linear search produced a step of -0.64975. 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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 -0.00000 0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 -0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 -0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 -0.00000 0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 -0.00000 0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 -0.00000 0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 -0.00000 0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 0.00000 2.70042 R33 2.65173 -0.00000 -0.00000 0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 -0.00000 0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 0.00000 2.64924 R40 2.61950 -0.00000 -0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 -0.00000 0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 -0.00000 0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 -0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 -0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 -0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 -0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 -0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 -0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 -0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 -0.00000 0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 -0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 -0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 0.00000 1.87229 A24 1.90636 -0.00000 -0.00000 0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 -0.00000 0.00000 1.92645 A27 1.94744 0.00000 -0.00000 -0.00000 -0.00000 1.94744 A28 1.92803 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 -0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 -0.00000 -0.00000 0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 -0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 0.00000 2.14392 A41 2.15700 0.00000 -0.00000 0.00000 -0.00000 2.15700 A42 1.92820 0.00000 -0.00000 0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24933 -0.00000 -0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 0.00000 1.98955 A46 2.08872 -0.00000 -0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 -0.00000 0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 -0.00000 0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 -0.00000 0.00000 2.07441 A51 2.10888 -0.00000 -0.00000 0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 -0.00000 0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A56 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 -0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 0.00000 2.09361 A60 2.09008 0.00000 -0.00000 0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 0.00000 2.09941 A63 2.10900 -0.00000 -0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 -0.00000 0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 0.00000 2.09107 A66 2.10010 -0.00000 -0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 0.00000 2.06960 A73 2.07635 -0.00000 -0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 -0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 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D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 -0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 -0.00000 0.00000 -0.00000 0.03878 D14 -1.55468 0.00000 0.00001 0.00000 0.00002 -1.55466 D15 2.58233 0.00000 0.00002 0.00000 0.00002 2.58235 D16 0.54386 0.00000 0.00002 0.00000 0.00002 0.54388 D17 1.55452 0.00000 0.00002 0.00000 0.00002 1.55453 D18 -0.59166 0.00000 0.00002 0.00000 0.00002 -0.59164 D19 -2.63013 0.00000 0.00002 0.00000 0.00002 -2.63010 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 -0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 -0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 -0.00000 0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 -0.00000 0.00000 -0.00000 -3.12395 D28 0.01391 0.00000 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0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D109 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 -0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 -0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 -0.00000 0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.680920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979466 6.699240 2 9 0 -1.993317 10.817168 2.790037 3 9 0 2.391334 9.345240 -0.041476 4 8 0 1.083781 8.428249 4.480558 5 7 0 1.110903 11.214543 5.090710 6 7 0 2.125532 10.941217 5.939050 7 7 0 2.681274 12.651158 4.565563 8 7 0 -0.489327 7.380103 6.492308 9 7 0 3.766281 4.199791 11.972323 10 6 0 3.039743 11.827502 5.584265 11 6 0 1.459759 12.231660 4.281609 12 6 0 -0.109697 10.439041 5.114165 13 6 0 -0.053193 9.196322 4.182570 14 6 0 -1.352527 8.344514 4.379678 15 6 0 -1.369744 7.119390 3.455922 16 6 0 -1.475307 7.895678 5.810243 17 6 0 -2.183649 7.277655 8.054297 18 6 0 -0.864030 7.030401 7.772166 19 6 0 2.981164 4.681842 11.262194 20 6 0 0.123640 6.433671 8.681928 21 6 0 -0.110575 6.362896 10.063665 22 6 0 0.820030 5.787045 10.912856 23 6 0 2.016332 5.273698 10.389927 24 6 0 2.265917 5.345682 9.012287 25 6 0 1.325493 5.920940 8.171944 26 6 0 0.071828 9.645959 2.730735 27 6 0 1.188357 9.284801 1.974630 28 6 0 1.303025 9.709456 0.659612 29 6 0 0.339174 10.493155 0.044166 30 6 0 -0.779365 10.860559 0.785697 31 6 0 -0.891912 10.436117 2.099972 32 1 0 3.997290 11.884485 6.084725 33 1 0 0.801787 12.632172 3.523096 34 1 0 0.898479 7.980577 5.330080 35 1 0 -2.210876 8.979442 4.143988 36 1 0 -2.733845 7.070009 8.960869 37 1 0 -1.020668 6.776286 10.485668 38 1 0 0.630847 5.739773 11.979824 39 1 0 3.190875 4.948663 8.607843 40 1 0 1.513994 5.969796 7.105384 41 1 0 1.960990 8.672033 2.421736 42 1 0 0.462295 10.806138 -0.986512 43 1 0 -1.565889 11.471807 0.357052 44 1 0 -0.941704 11.087866 4.836174 45 1 0 -0.251740 10.115177 6.146552 46 1 0 -0.490043 6.497024 3.635560 47 1 0 -2.265123 6.519465 3.637550 48 1 0 -1.371473 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884222 5.610092 2.852447 0.000000 6 N 5.938710 5.186191 6.195521 3.086656 1.350503 7 N 7.633030 5.326144 5.677849 4.515769 2.192192 8 N 2.556052 5.270883 7.406099 2.760509 4.384990 9 N 9.349223 12.699489 13.141442 9.011226 10.179114 10 C 7.218953 5.844671 6.183124 4.074172 2.083204 11 C 6.596125 4.018620 5.280939 3.827124 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439832 3.848522 15 C 3.715538 3.808649 5.597491 2.963575 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268616 17 C 1.714637 6.346401 9.526117 4.977105 5.927563 18 C 2.543225 6.358970 8.775470 4.072177 5.347673 19 C 8.188863 11.582967 12.242064 7.976604 9.179394 20 C 3.982864 7.642704 9.471929 4.748865 6.060385 21 C 4.699271 8.734467 10.829026 6.071511 7.054131 22 C 6.073827 9.959781 11.624420 6.958446 7.964906 23 C 6.764674 10.225736 11.204117 6.763245 8.012187 24 C 6.297185 9.316363 9.898627 5.606802 7.152367 25 C 4.981852 7.997029 8.962261 4.468932 6.128808 26 C 5.267968 2.374883 3.627077 2.359820 3.018215 27 C 6.424969 3.624374 2.348508 2.650338 3.666041 28 C 7.595402 4.078187 1.344839 4.035987 4.683677 29 C 7.844068 3.617362 2.352956 4.949732 5.155926 30 C 6.931796 2.343703 3.610226 4.799942 4.715035 31 C 5.611426 1.354431 4.068847 3.688101 3.682625 32 H 8.006685 6.919646 6.823284 4.796609 3.125399 33 H 6.777012 3.412363 5.102622 4.320790 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249763 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257323 10.605958 6.040882 6.851086 37 H 4.423458 8.746285 11.360547 6.574118 7.303923 38 H 6.770109 10.822124 12.673214 7.979476 8.812687 39 H 7.122448 9.755105 9.735496 5.794985 7.480492 40 H 4.926402 7.377023 7.952418 3.621987 5.632830 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125367 43 H 7.374189 2.555516 4.510069 5.769515 5.444164 44 H 4.150765 2.316429 6.159331 3.361936 2.072205 45 H 3.497303 3.846046 6.772764 2.721190 2.044555 46 H 4.208511 4.651708 5.471312 2.630698 5.189940 47 H 3.463532 4.388896 6.572885 3.945792 5.962632 48 H 4.611344 3.467519 4.882060 3.365633 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452539 6.445857 0.000000 9 N 9.194523 11.289948 7.632506 0.000000 10 C 1.321801 1.358184 5.749628 9.975826 0.000000 11 C 2.203544 1.322387 5.676595 11.356850 2.087248 12 C 2.434926 3.603324 3.376462 10.049168 3.473873 13 C 3.297987 4.422656 2.970480 10.011690 4.295825 14 C 4.612092 5.903667 2.477581 10.051327 5.733609 15 C 5.743626 6.945683 3.172183 10.364936 6.792624 16 C 4.717832 6.437468 1.305063 8.894102 5.991326 17 C 6.038625 8.044456 2.306737 7.760531 7.354317 18 C 5.252834 7.378644 1.378670 6.862467 6.560375 19 C 8.261219 10.413683 6.486658 1.163213 9.127035 20 C 5.643484 7.883089 2.462904 5.393121 6.869686 21 C 6.555428 8.807144 3.732660 4.832392 7.736371 22 C 7.280698 9.532492 4.877858 3.510305 8.355125 23 C 7.207149 9.422965 5.089863 2.592214 8.191098 24 C 6.385491 8.562468 4.252121 3.510836 7.373203 25 C 5.552392 7.754996 2.871220 4.833495 6.672496 26 C 4.023516 4.382583 4.427011 11.345337 4.659430 27 C 4.397571 4.502676 5.181883 11.508991 4.787736 28 C 5.483267 5.080318 6.531367 12.821913 5.635114 29 C 6.175879 5.530410 7.208053 13.915186 6.306049 30 C 5.916247 5.428596 6.690523 13.790189 6.208609 31 C 4.909034 4.873726 5.365996 12.571946 5.434534 32 H 2.101061 2.151171 6.370660 9.683579 1.081944 33 H 3.232408 2.149318 6.169880 12.299703 3.147119 34 H 3.262191 5.057388 1.907183 8.163211 4.410040 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908775 8.932606 3.350793 7.717425 8.207893 37 H 6.922207 9.125028 4.073554 5.635898 8.125606 38 H 8.110490 10.341314 5.835950 3.493214 9.152399 39 H 6.645910 8.713677 4.891961 3.494513 7.515536 40 H 5.142892 7.242502 2.525495 5.647371 6.241349 41 H 4.189006 4.576925 4.923686 10.699239 4.595898 42 H 7.123764 6.257277 8.281066 14.916150 7.131728 43 H 6.713182 6.094328 7.452677 14.704719 6.975824 44 H 3.262786 3.955134 4.085943 10.978858 4.118085 45 H 2.525236 4.187278 2.767061 9.223659 3.752610 46 H 5.647844 6.985379 2.990123 9.638215 6.683624 47 H 6.642788 7.932573 3.470417 10.546429 7.752842 48 H 6.086689 6.954838 4.179220 11.326924 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392951 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901115 3.918873 2.564170 1.534455 0.000000 16 C 5.454547 2.969530 2.522578 1.504342 2.481249 17 C 7.214552 4.789573 4.817716 3.915581 4.672531 18 C 6.681098 4.387803 4.270113 3.670762 4.346680 19 C 10.394373 8.972014 8.927985 8.919926 9.263365 20 C 7.400317 5.369019 5.282776 4.933532 5.478279 21 C 8.386925 6.411904 6.528312 6.146296 6.769052 22 C 9.269075 7.492014 7.594895 7.344594 7.885184 23 C 9.275481 7.683387 7.628970 7.543356 7.934262 24 C 8.393205 6.839679 6.597868 6.599030 6.872937 25 C 7.414710 5.641190 5.342659 5.237059 5.562504 26 C 3.319250 2.518466 1.525002 2.538023 2.997928 27 C 3.752305 3.588020 2.534615 3.622773 3.664302 28 C 4.416440 4.729811 3.809707 4.770106 4.655264 29 C 4.715298 5.090118 4.354551 5.125931 5.093404 30 C 4.372071 4.400201 3.851722 4.424443 4.634111 31 C 3.676122 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220233 6.637705 7.643415 33 H 1.081055 2.858693 3.601523 4.874301 5.925439 34 H 4.414299 2.665912 1.923667 2.470373 3.065770 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131693 5.747491 5.877009 4.951738 5.671653 37 H 8.625774 6.564959 6.820676 6.312890 7.046765 38 H 10.104168 8.352772 8.556448 8.275305 8.863556 39 H 8.646104 7.296836 6.938993 7.074722 7.214819 40 H 6.869323 5.155141 4.627028 4.613644 4.791252 41 H 4.047383 3.828738 2.726233 3.862667 3.817595 42 H 5.547987 6.138420 5.438442 6.176501 6.056707 43 H 5.013390 5.081065 4.701136 5.099706 5.346494 44 H 2.717137 1.091095 2.189655 2.811253 4.223401 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091400 4.227343 2.788595 2.170440 1.092467 47 H 6.849725 4.710555 3.515002 2.171265 1.092978 48 H 5.882959 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722660 3.028528 2.502843 3.717697 1.403233 22 C 5.979262 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944584 3.764671 2.452416 2.425327 25 C 4.161935 3.764119 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365487 28 C 6.126820 8.529473 7.903283 11.853599 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770010 32 H 6.777555 7.956513 7.074038 8.928425 7.173702 33 H 5.731542 7.623350 7.225606 11.307125 8.092888 34 H 2.423351 4.173125 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607630 2.940740 37 H 4.829009 2.741434 2.729872 4.583050 2.163401 38 H 6.866407 5.069146 4.648093 2.675481 3.408060 39 H 6.187466 5.883548 4.634032 2.675958 3.408617 40 H 3.784487 4.035282 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379883 5.139693 5.008902 9.885331 6.130767 45 H 2.556638 3.927250 3.540249 8.132810 4.485814 46 H 2.766988 4.796136 4.187585 8.573780 5.083940 47 H 2.690421 4.482092 4.395358 9.435867 5.582051 48 H 3.436362 5.706846 5.403191 10.241514 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036395 9.077342 9.031112 7.922393 6.712243 27 C 8.698117 9.605303 9.359044 8.136732 7.052735 28 C 10.081366 10.988522 10.717452 9.472954 8.413590 29 C 10.846735 11.853569 11.708559 10.518365 9.377566 30 C 10.332325 11.439316 11.457319 10.361679 9.131643 31 C 8.978977 10.109972 10.189789 9.146831 7.884958 32 H 7.949495 8.401465 8.133970 7.370497 6.859946 33 H 9.105782 10.072966 10.137831 9.239471 8.180874 34 H 5.103127 5.998760 5.846267 4.729821 3.535624 35 H 6.804421 8.074365 8.403189 7.546272 6.171286 36 H 2.932186 4.252797 5.275711 5.289005 4.291967 37 H 1.085009 2.132899 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247580 9.040136 8.662783 7.388704 6.406033 42 H 11.923799 12.919529 12.745442 11.534540 10.415738 43 H 11.065136 12.224325 12.325074 11.274983 10.012230 44 H 7.095264 8.253997 8.567304 7.791112 6.554744 45 H 5.426169 6.526797 6.825709 6.107301 4.917469 46 H 6.440692 7.428284 7.307525 6.150617 4.920043 47 H 6.779495 7.936290 8.091810 7.127124 5.814765 48 H 7.831952 8.934990 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627567 5.616168 6.435967 7.197636 7.207257 33 H 3.174610 3.708379 4.122263 4.110031 3.623812 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340717 9.143861 10.514486 11.166433 10.527533 38 H 10.055668 10.629297 12.014883 12.850667 12.390304 39 H 8.144535 8.173842 9.455343 10.592929 10.578246 40 H 5.893351 6.117184 7.455035 8.467690 8.313694 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937863 4.995765 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192201 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471501 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434950 5.041093 4.991180 0.000000 35 H 2.835413 7.123697 4.775362 3.474570 0.000000 36 H 7.860999 8.761253 8.544456 5.215893 5.207857 37 H 9.150455 8.404874 9.278478 5.631477 6.818166 38 H 11.044724 9.156562 10.911033 7.022245 8.942660 39 H 9.441065 7.424424 9.518336 5.019095 8.084065 40 H 7.126750 6.495541 7.597848 2.752055 5.630497 41 H 3.369655 5.280517 4.270767 3.172618 4.523839 42 H 3.390749 7.978811 4.877112 6.933497 6.066687 43 H 2.136509 7.995343 4.120215 6.556890 4.579168 44 H 2.813194 5.156272 2.673727 3.644923 2.556437 45 H 4.109456 4.603100 3.785195 2.558545 3.022974 46 H 4.246879 7.426931 6.270687 2.645811 3.063032 47 H 4.426061 8.601740 6.839899 3.874001 2.512152 48 H 3.062202 7.887410 5.749560 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312198 0.000000 38 H 4.712194 2.456494 0.000000 39 H 6.302940 4.960194 4.306954 0.000000 40 H 4.764182 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804041 10.085855 7.324208 5.425721 42 H 11.096142 12.249482 13.922009 11.567490 9.485519 43 H 9.734763 11.177390 13.144227 11.543560 9.235681 44 H 6.030592 7.107231 9.061278 8.306234 6.113462 45 H 4.832626 5.528777 7.345079 6.678505 4.606666 46 H 5.807053 6.876301 8.453199 6.377318 4.041512 47 H 5.372199 6.965008 8.864993 7.545804 5.158463 48 H 6.702992 8.111929 9.924023 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766686 4.410544 47 H 4.896098 6.869958 5.981328 4.904939 4.824723 48 H 3.557341 5.128178 4.538683 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659881553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-360.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000028 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2224 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2046 999. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.48D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000726 0.000000304 2 9 0.000000299 0.000001110 0.000000688 3 9 -0.000000470 0.000000343 -0.000000112 4 8 -0.000000129 -0.000000051 -0.000000102 5 7 0.000000683 -0.000000134 0.000000326 6 7 0.000000798 -0.000000610 0.000000247 7 7 0.000001010 -0.000000572 0.000000445 8 7 -0.000000214 0.000000037 -0.000000095 9 7 -0.000000440 -0.000002044 -0.000001179 10 6 0.000000974 -0.000000734 0.000000173 11 6 0.000000977 -0.000000073 0.000000429 12 6 0.000000443 0.000000148 0.000000367 13 6 0.000000006 0.000000308 0.000000137 14 6 -0.000000162 0.000000687 0.000000198 15 6 -0.000000651 0.000000804 -0.000000023 16 6 -0.000000128 0.000000453 0.000000096 17 6 -0.000000010 0.000000291 0.000000135 18 6 -0.000000139 -0.000000059 -0.000000066 19 6 -0.000000221 -0.000001812 -0.000000837 20 6 -0.000000190 -0.000000475 -0.000000306 21 6 -0.000000063 -0.000000656 -0.000000342 22 6 -0.000000184 -0.000000998 -0.000000503 23 6 -0.000000335 -0.000001282 -0.000000795 24 6 -0.000000455 -0.000001138 -0.000000865 25 6 -0.000000417 -0.000000690 -0.000000560 26 6 -0.000000033 0.000000534 0.000000226 27 6 -0.000000214 0.000000339 0.000000005 28 6 -0.000000259 0.000000522 0.000000078 29 6 -0.000000120 0.000000903 0.000000334 30 6 0.000000091 0.000001095 0.000000507 31 6 0.000000134 0.000000909 0.000000478 32 1 0.000001015 -0.000001151 0.000000097 33 1 0.000000920 0.000000181 0.000000634 34 1 -0.000000171 -0.000000133 -0.000000166 35 1 -0.000000036 0.000000950 0.000000400 36 1 0.000000037 0.000000300 0.000000139 37 1 0.000000145 -0.000000451 -0.000000122 38 1 0.000000037 -0.000001170 -0.000000479 39 1 -0.000000606 -0.000001355 -0.000000957 40 1 -0.000000522 -0.000000622 -0.000000575 41 1 -0.000000335 0.000000048 -0.000000182 42 1 -0.000000161 0.000001040 0.000000370 43 1 0.000000196 0.000001391 0.000000732 44 1 0.000000657 0.000000487 0.000000583 45 1 0.000000540 0.000000022 0.000000354 46 1 -0.000000810 0.000000541 -0.000000237 47 1 -0.000000799 0.000001046 -0.000000006 48 1 -0.000000694 0.000000998 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000021 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= -6.37D-11 DEPred=-2.68D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.00259 0.00306 0.00399 0.00500 Eigenvalues --- 0.00799 0.00946 0.01207 0.01436 0.01627 Eigenvalues --- 0.01797 0.01923 0.02043 0.02068 0.02084 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02268 0.02299 0.02397 Eigenvalues --- 0.02485 0.02498 0.03115 0.04638 0.04649 Eigenvalues --- 0.04901 0.05109 0.05455 0.05537 0.05582 Eigenvalues --- 0.05740 0.06020 0.06597 0.06711 0.07147 Eigenvalues --- 0.07426 0.08544 0.08578 0.09880 0.12617 Eigenvalues --- 0.14997 0.15582 0.15810 0.15896 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16104 0.16198 0.16901 0.18470 Eigenvalues --- 0.18934 0.19310 0.20721 0.22008 0.22121 Eigenvalues --- 0.22359 0.22969 0.23038 0.23359 0.23863 Eigenvalues --- 0.23969 0.24549 0.24791 0.24850 0.24969 Eigenvalues --- 0.25073 0.25127 0.25818 0.26187 0.26585 Eigenvalues --- 0.27447 0.29378 0.29470 0.29518 0.31148 Eigenvalues --- 0.32475 0.33441 0.34443 0.34490 0.34521 Eigenvalues --- 0.34587 0.34688 0.34819 0.35308 0.35352 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35609 Eigenvalues --- 0.35690 0.35962 0.36076 0.36387 0.36942 Eigenvalues --- 0.39750 0.40372 0.40981 0.41789 0.42337 Eigenvalues --- 0.42879 0.44234 0.45364 0.45726 0.46512 Eigenvalues --- 0.46732 0.46819 0.47461 0.47529 0.47920 Eigenvalues --- 0.48030 0.48378 0.49091 0.50852 0.51437 Eigenvalues --- 0.52257 0.53693 0.54102 0.56082 0.59265 Eigenvalues --- 0.63688 0.67608 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.96768442D-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= 1.89984427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.299492D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979473 6.699243 2 9 0 -1.993318 10.817165 2.790035 3 9 0 2.391336 9.345243 -0.041475 4 8 0 1.083782 8.428251 4.480559 5 7 0 1.110900 11.214545 5.090711 6 7 0 2.125527 10.941221 5.939054 7 7 0 2.681270 12.651162 4.565566 8 7 0 -0.489326 7.380101 6.492307 9 7 0 3.766279 4.199782 11.972320 10 6 0 3.039738 11.827507 5.584270 11 6 0 1.459757 12.231661 4.281609 12 6 0 -0.109699 10.439041 5.114164 13 6 0 -0.053193 9.196322 4.182570 14 6 0 -1.352526 8.344513 4.379677 15 6 0 -1.369741 7.119388 3.455922 16 6 0 -1.475306 7.895678 5.810243 17 6 0 -2.183646 7.277664 8.054299 18 6 0 -0.864028 7.030404 7.772167 19 6 0 2.981163 4.681835 11.262192 20 6 0 0.123641 6.433671 8.681928 21 6 0 -0.110571 6.362902 10.063666 22 6 0 0.820034 5.787049 10.912856 23 6 0 2.016332 5.273694 10.389926 24 6 0 2.265913 5.345672 9.012284 25 6 0 1.325490 5.920933 8.171943 26 6 0 0.071828 9.645959 2.730734 27 6 0 1.188359 9.284803 1.974630 28 6 0 1.303027 9.709457 0.659612 29 6 0 0.339175 10.493154 0.044166 30 6 0 -0.779365 10.860556 0.785695 31 6 0 -0.891913 10.436115 2.099971 32 1 0 3.997283 11.884493 6.084732 33 1 0 0.801786 12.632171 3.523094 34 1 0 0.898480 7.980577 5.330080 35 1 0 -2.210875 8.979439 4.143986 36 1 0 -2.733841 7.070022 8.960873 37 1 0 -1.020661 6.776298 10.485670 38 1 0 0.630853 5.739781 11.979825 39 1 0 3.190868 4.948647 8.607840 40 1 0 1.513989 5.969784 7.105382 41 1 0 1.960992 8.672036 2.421737 42 1 0 0.462296 10.806137 -0.986513 43 1 0 -1.565890 11.471803 0.357050 44 1 0 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6.346398 9.526117 4.977103 5.927557 18 C 2.543225 6.358969 8.775470 4.072177 5.347671 19 C 8.188863 11.582969 12.242065 7.976606 9.179399 20 C 3.982864 7.642704 9.471930 4.748865 6.060386 21 C 4.699271 8.734466 10.829024 6.071510 7.054127 22 C 6.073827 9.959781 11.624419 6.958445 7.964904 23 C 6.764674 10.225737 11.204118 6.763246 8.012190 24 C 6.297185 9.316366 9.898629 5.606805 7.152375 25 C 4.981852 7.997031 8.962263 4.468935 6.128815 26 C 5.267966 2.374883 3.627077 2.359820 3.018215 27 C 6.424968 3.624374 2.348508 2.650339 3.666041 28 C 7.595401 4.078187 1.344839 4.035987 4.683677 29 C 7.844066 3.617362 2.352956 4.949732 5.155927 30 C 6.931794 2.343703 3.610226 4.799942 4.715036 31 C 5.611423 1.354431 4.068847 3.688101 3.682626 32 H 8.006676 6.919648 6.823289 4.796610 3.125399 33 H 6.777006 3.412365 5.102618 4.320787 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249764 35 H 2.845820 2.292978 6.231553 3.357358 4.114143 36 H 2.448618 7.257320 10.605958 6.040881 6.851077 37 H 4.423458 8.746283 11.360545 6.574114 7.303915 38 H 6.770109 10.822123 12.673213 7.979474 8.812683 39 H 7.122448 9.755109 9.735500 5.794990 7.480504 40 H 4.926401 7.377027 7.952423 3.621993 5.632841 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125368 43 H 7.374186 2.555516 4.510069 5.769515 5.444165 44 H 4.150758 2.316428 6.159330 3.361936 2.072205 45 H 3.497294 3.846046 6.772764 2.721191 2.044555 46 H 4.208515 4.651708 5.471315 2.630699 5.189940 47 H 3.463538 4.388895 6.572887 3.945792 5.962632 48 H 4.611347 3.467519 4.882061 3.365633 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452541 6.445858 0.000000 9 N 9.194529 11.289954 7.632506 0.000000 10 C 1.321801 1.358184 5.749630 9.975832 0.000000 11 C 2.203544 1.322387 5.676596 11.356855 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297988 4.422657 2.970481 10.011692 4.295826 14 C 4.612092 5.903667 2.477581 10.051327 5.733609 15 C 5.743627 6.945684 3.172182 10.364933 6.792625 16 C 4.717830 6.437466 1.305063 8.894103 5.991324 17 C 6.038616 8.044449 2.306737 7.760531 7.354309 18 C 5.252831 7.378641 1.378670 6.862467 6.560372 19 C 8.261224 10.413688 6.486658 1.163213 9.127040 20 C 5.643484 7.883089 2.462904 5.393121 6.869685 21 C 6.555422 8.807138 3.732660 4.832392 7.736365 22 C 7.280695 9.532489 4.877858 3.510305 8.355121 23 C 7.207152 9.422969 5.089863 2.592214 8.191102 24 C 6.385501 8.562476 4.252121 3.510837 7.373213 25 C 5.552400 7.755003 2.871220 4.833496 6.672504 26 C 4.023518 4.382584 4.427012 11.345339 4.659433 27 C 4.397574 4.502677 5.181884 11.508993 4.787739 28 C 5.483270 5.080320 6.531367 12.821915 5.635118 29 C 6.175882 5.530413 7.208054 13.915188 6.306052 30 C 5.916249 5.428599 6.690524 13.790191 6.208612 31 C 4.909036 4.873728 5.365996 12.571948 5.434537 32 H 2.101061 2.151171 6.370661 9.683586 1.081944 33 H 3.232408 2.149318 6.169881 12.299708 3.147119 34 H 3.262193 5.057388 1.907184 8.163213 4.410041 35 H 5.086771 6.131261 3.322081 10.947799 6.144497 36 H 6.908764 8.932596 3.350793 7.717425 8.207882 37 H 6.922196 9.125018 4.073554 5.635898 8.125593 38 H 8.110484 10.341307 5.835949 3.493214 9.152391 39 H 6.645925 8.713691 4.891961 3.494513 7.515553 40 H 5.142906 7.242514 2.525495 5.647372 6.241363 41 H 4.189008 4.576925 4.923687 10.699241 4.595901 42 H 7.123767 6.257279 8.281066 14.916152 7.131731 43 H 6.713184 6.094331 7.452677 14.704721 6.975827 44 H 3.262786 3.955134 4.085945 10.978863 4.118085 45 H 2.525236 4.187278 2.767063 9.223665 3.752610 46 H 5.647845 6.985380 2.990121 9.638211 6.683626 47 H 6.642789 7.932573 3.470415 10.546425 7.752842 48 H 6.086690 6.954839 4.179218 11.326921 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392950 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901115 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969529 2.522578 1.504342 2.481249 17 C 7.214546 4.789568 4.817714 3.915581 4.672533 18 C 6.681096 4.387801 4.270112 3.670762 4.346680 19 C 10.394378 8.972018 8.927987 8.919926 9.263362 20 C 7.400317 5.369020 5.282777 4.933532 5.478278 21 C 8.386921 6.411902 6.528311 6.146296 6.769051 22 C 9.269073 7.492014 7.594894 7.344594 7.885183 23 C 9.275484 7.683390 7.628971 7.543355 7.934260 24 C 8.393213 6.839685 6.597871 6.599030 6.872933 25 C 7.414716 5.641195 5.342662 5.237059 5.562501 26 C 3.319250 2.518466 1.525002 2.538023 2.997929 27 C 3.752304 3.588020 2.534615 3.622774 3.664304 28 C 4.416440 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125931 5.093405 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676123 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637705 7.643417 33 H 1.081055 2.858693 3.601522 4.874301 5.925438 34 H 4.414299 2.665913 1.923667 2.470373 3.065769 35 H 4.906061 2.736169 2.168899 1.093365 2.154236 36 H 8.131684 5.747485 5.877007 4.951738 5.671657 37 H 8.625765 6.564954 6.820673 6.312889 7.046766 38 H 10.104164 8.352771 8.556447 8.275305 8.863555 39 H 8.646116 7.296845 6.938998 7.074722 7.214813 40 H 6.869333 5.155150 4.627033 4.613643 4.791247 41 H 4.047382 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138419 5.438442 6.176502 6.056708 43 H 5.013392 5.081065 4.701136 5.099706 5.346495 44 H 2.717137 1.091095 2.189655 2.811253 4.223401 45 H 3.299507 1.091278 2.177370 2.732914 4.179014 46 H 6.091401 4.227343 2.788596 2.170440 1.092467 47 H 6.849725 4.710554 3.515003 2.171264 1.092978 48 H 5.882959 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028528 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944583 3.764671 2.452416 2.425327 25 C 4.161935 3.764119 2.486913 3.718368 1.402650 26 C 3.865292 6.247906 5.756127 10.290410 6.763001 27 C 4.872032 7.236118 6.550270 10.519518 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553382 12.907194 9.546559 30 C 5.875450 8.224459 7.967937 12.730874 9.097429 31 C 4.534345 6.862829 6.616151 11.491682 7.770011 32 H 6.777553 7.956504 7.074035 8.928430 7.173701 33 H 5.731541 7.623345 7.225604 11.307129 8.092889 34 H 2.423350 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607630 2.940740 37 H 4.829009 2.741435 2.729872 4.583050 2.163401 38 H 6.866407 5.069146 4.648093 2.675482 3.408060 39 H 6.187465 5.883547 4.634031 2.675958 3.408617 40 H 3.784486 4.035281 2.687839 4.592438 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897545 42 H 7.643361 10.059196 9.629630 13.924171 10.616586 43 H 6.521824 8.787496 8.671943 13.627234 9.876279 44 H 3.379882 5.139689 5.008902 9.885336 6.130769 45 H 2.556636 3.927243 3.540247 8.132815 4.485815 46 H 2.766988 4.796139 4.187584 8.573777 5.083938 47 H 2.690421 4.482096 4.395358 9.435863 5.582050 48 H 3.436362 5.706848 5.403191 10.241511 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036393 9.077341 9.031113 7.922396 6.712246 27 C 8.698116 9.605302 9.359045 8.136735 7.052738 28 C 10.081365 10.988521 10.717453 9.472957 8.413592 29 C 10.846734 11.853569 11.708560 10.518367 9.377568 30 C 10.332324 11.439316 11.457320 10.361681 9.131645 31 C 8.978976 10.109972 10.189791 9.146833 7.884960 32 H 7.949487 8.401459 8.133973 7.370507 6.859955 33 H 9.105779 10.072965 10.137834 9.239478 8.180879 34 H 5.103126 5.998760 5.846268 4.729824 3.535627 35 H 6.804421 8.074365 8.403189 7.546272 6.171286 36 H 2.932186 4.252797 5.275711 5.289004 4.291967 37 H 1.085009 2.132899 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247579 9.040135 8.662784 7.388707 6.406036 42 H 11.923798 12.919528 12.745443 11.534542 10.415740 43 H 11.065135 12.224325 12.325075 11.274985 10.012232 44 H 7.095263 8.253998 8.567308 7.791119 6.554750 45 H 5.426167 6.526797 6.825713 6.107308 4.917476 46 H 6.440692 7.428282 7.307521 6.150612 4.920039 47 H 6.779495 7.936289 8.091807 7.127118 5.814760 48 H 7.831952 8.934989 8.935002 7.822205 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627570 5.616172 6.435971 7.197640 7.207261 33 H 3.174608 3.708376 4.122259 4.110030 3.623811 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302182 8.312430 9.600721 10.033391 9.220719 37 H 8.340714 9.143859 10.514483 11.166431 10.527530 38 H 10.055666 10.629295 12.014881 12.850665 12.390303 39 H 8.144540 8.173846 9.455347 10.592933 10.578250 40 H 5.893355 6.117189 7.455039 8.467694 8.313697 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324185 3.653413 4.731923 5.436432 5.219758 47 H 4.007320 4.726407 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471504 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434950 5.041095 4.991179 0.000000 35 H 2.835413 7.123697 4.775362 3.474570 0.000000 36 H 7.860996 8.761241 8.544449 5.215892 5.207856 37 H 9.150453 8.404860 9.278471 5.631474 6.818166 38 H 11.044723 9.156553 10.911030 7.022244 8.942661 39 H 9.441068 7.424442 9.518346 5.019099 8.084065 40 H 7.126754 6.495557 7.597856 2.752061 5.630497 41 H 3.369655 5.280521 4.270763 3.172618 4.523839 42 H 3.390749 7.978816 4.877111 6.933497 6.066687 43 H 2.136509 7.995346 4.120216 6.556890 4.579167 44 H 2.813193 5.156272 2.673728 3.644924 2.556437 45 H 4.109456 4.603100 3.785196 2.558546 3.022973 46 H 4.246880 7.426933 6.270686 2.645810 3.063032 47 H 4.426061 8.601741 6.839899 3.874000 2.512152 48 H 3.062202 7.887412 5.749560 3.741662 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312199 0.000000 38 H 4.712195 2.456495 0.000000 39 H 6.302939 4.960194 4.306954 0.000000 40 H 4.764182 4.301308 4.959136 2.472251 0.000000 41 H 8.207814 8.804038 10.085853 7.324213 5.425726 42 H 11.096141 12.249479 13.922008 11.567494 9.485522 43 H 9.734760 11.177387 13.144226 11.543564 9.235684 44 H 6.030587 7.107227 9.061277 8.306242 6.113470 45 H 4.832617 5.528771 7.345078 6.678515 4.606675 46 H 5.807057 6.876302 8.453197 6.377312 4.041505 47 H 5.372205 6.965011 8.864994 7.545797 5.158456 48 H 6.702995 8.111930 9.924022 8.087208 5.702658 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494511 6.390539 6.054299 4.766687 4.410544 47 H 4.896100 6.869959 5.981328 4.904939 4.824721 48 H 3.557342 5.128179 4.538684 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659570258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3330 1969. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000720 0.000000304 2 9 0.000000321 0.000001110 0.000000667 3 9 -0.000000441 0.000000324 -0.000000132 4 8 -0.000000159 -0.000000044 -0.000000115 5 7 0.000000675 -0.000000149 0.000000338 6 7 0.000000812 -0.000000615 0.000000249 7 7 0.000001037 -0.000000550 0.000000405 8 7 -0.000000180 0.000000080 -0.000000112 9 7 -0.000000400 -0.000002070 -0.000001141 10 6 0.000000941 -0.000000763 0.000000168 11 6 0.000000942 -0.000000066 0.000000446 12 6 0.000000453 0.000000162 0.000000347 13 6 0.000000038 0.000000323 0.000000161 14 6 -0.000000200 0.000000620 0.000000209 15 6 -0.000000660 0.000000837 -0.000000019 16 6 -0.000000200 0.000000503 0.000000107 17 6 -0.000000021 0.000000294 0.000000084 18 6 -0.000000109 -0.000000082 -0.000000032 19 6 -0.000000345 -0.000001728 -0.000000960 20 6 -0.000000186 -0.000000474 -0.000000345 21 6 -0.000000026 -0.000000647 -0.000000330 22 6 -0.000000154 -0.000001026 -0.000000490 23 6 -0.000000313 -0.000001295 -0.000000758 24 6 -0.000000444 -0.000001133 -0.000000835 25 6 -0.000000425 -0.000000723 -0.000000543 26 6 -0.000000004 0.000000529 0.000000211 27 6 -0.000000250 0.000000343 0.000000047 28 6 -0.000000274 0.000000535 0.000000078 29 6 -0.000000109 0.000000899 0.000000320 30 6 0.000000057 0.000001105 0.000000556 31 6 0.000000142 0.000000893 0.000000472 32 1 0.000001027 -0.000001157 0.000000102 33 1 0.000000929 0.000000183 0.000000649 34 1 -0.000000161 -0.000000135 -0.000000168 35 1 -0.000000022 0.000000936 0.000000403 36 1 0.000000008 0.000000277 0.000000148 37 1 0.000000139 -0.000000469 -0.000000117 38 1 0.000000033 -0.000001180 -0.000000503 39 1 -0.000000614 -0.000001335 -0.000000946 40 1 -0.000000508 -0.000000612 -0.000000566 41 1 -0.000000344 0.000000043 -0.000000178 42 1 -0.000000159 0.000001043 0.000000359 43 1 0.000000197 0.000001396 0.000000727 44 1 0.000000660 0.000000461 0.000000619 45 1 0.000000552 0.000000071 0.000000331 46 1 -0.000000802 0.000000539 -0.000000236 47 1 -0.000000790 0.000001041 -0.000000014 48 1 -0.000000694 0.000000987 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000017 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 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00189 0.00260 0.00306 0.00397 0.00512 Eigenvalues --- 0.00802 0.00942 0.01203 0.01436 0.01629 Eigenvalues --- 0.01798 0.01923 0.02044 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02249 0.02253 0.02268 0.02299 0.02396 Eigenvalues --- 0.02485 0.02499 0.03116 0.04636 0.04645 Eigenvalues --- 0.04896 0.05109 0.05454 0.05538 0.05581 Eigenvalues --- 0.05747 0.06017 0.06578 0.06710 0.07142 Eigenvalues --- 0.07422 0.08540 0.08574 0.09883 0.12620 Eigenvalues --- 0.15033 0.15563 0.15806 0.15894 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16016 Eigenvalues --- 0.16018 0.16106 0.16191 0.16908 0.18475 Eigenvalues --- 0.18935 0.19310 0.20729 0.22007 0.22102 Eigenvalues --- 0.22332 0.22966 0.23044 0.23361 0.23871 Eigenvalues --- 0.23967 0.24549 0.24789 0.24853 0.24968 Eigenvalues --- 0.25074 0.25132 0.25820 0.26160 0.26590 Eigenvalues --- 0.27450 0.29378 0.29453 0.29514 0.31142 Eigenvalues --- 0.32480 0.33427 0.34451 0.34518 0.34529 Eigenvalues --- 0.34661 0.34688 0.34833 0.35309 0.35350 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35609 Eigenvalues --- 0.35690 0.35962 0.36071 0.36458 0.36946 Eigenvalues --- 0.39742 0.40386 0.40985 0.41800 0.42338 Eigenvalues --- 0.42883 0.44197 0.45362 0.45707 0.46514 Eigenvalues --- 0.46715 0.46819 0.47467 0.47522 0.47903 Eigenvalues --- 0.48017 0.48365 0.49059 0.50788 0.51407 Eigenvalues --- 0.52300 0.53684 0.54096 0.56062 0.59267 Eigenvalues --- 0.63658 0.67843 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.79740343D-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= 1.88990570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 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0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 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-1.08109 D48 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10324 0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36271 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 0.00001 -1.76926 D66 1.34383 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0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.322507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979465 6.699240 2 9 0 -1.993316 10.817170 2.790039 3 9 0 2.391331 9.345240 -0.041478 4 8 0 1.083781 8.428248 4.480557 5 7 0 1.110905 11.214541 5.090710 6 7 0 2.125534 10.941214 5.939050 7 7 0 2.681276 12.651155 4.565562 8 7 0 -0.489327 7.380103 6.492308 9 7 0 3.766282 4.199796 11.972325 10 6 0 3.039745 11.827499 5.584264 11 6 0 1.459761 12.231658 4.281609 12 6 0 -0.109696 10.439039 5.114165 13 6 0 -0.053193 9.196321 4.182570 14 6 0 -1.352527 8.344514 4.379678 15 6 0 -1.369745 7.119390 3.455921 16 6 0 -1.475308 7.895677 5.810242 17 6 0 -2.183650 7.277655 8.054296 18 6 0 -0.864030 7.030401 7.772166 19 6 0 2.981165 4.681845 11.262196 20 6 0 0.123639 6.433671 8.681928 21 6 0 -0.110578 6.362892 10.063664 22 6 0 0.820027 5.787042 10.912856 23 6 0 2.016332 5.273701 10.389928 24 6 0 2.265920 5.345688 9.012288 25 6 0 1.325495 5.920945 8.171946 26 6 0 0.071827 9.645959 2.730734 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493157 0.044167 30 6 0 -0.779365 10.860561 0.785698 31 6 0 -0.891912 10.436119 2.099973 32 1 0 3.997293 11.884482 6.084723 33 1 0 0.801789 12.632170 3.523096 34 1 0 0.898480 7.980575 5.330078 35 1 0 -2.210876 8.979442 4.143988 36 1 0 -2.733846 7.070010 8.960868 37 1 0 -1.020673 6.776277 10.485666 38 1 0 0.630842 5.739766 11.979824 39 1 0 3.190880 4.948673 8.607846 40 1 0 1.513999 5.969804 7.105386 41 1 0 1.960988 8.672031 2.421734 42 1 0 0.462294 10.806140 -0.986512 43 1 0 -1.565889 11.471811 0.357054 44 1 0 -0.941703 11.087865 4.836177 45 1 0 -0.251737 10.115175 6.146553 46 1 0 -0.490045 6.497024 3.635559 47 1 0 -2.265124 6.519466 3.637549 48 1 0 -1.371474 7.427378 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884221 5.610092 2.852447 0.000000 6 N 5.938711 5.186191 6.195522 3.086657 1.350503 7 N 7.633030 5.326142 5.677848 4.515769 2.192192 8 N 2.556052 5.270883 7.406099 2.760510 4.384990 9 N 9.349224 12.699488 13.141444 9.011227 10.179111 10 C 7.218954 5.844670 6.183124 4.074172 2.083204 11 C 6.596125 4.018619 5.280939 3.827123 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848522 15 C 3.715538 3.808650 5.597490 2.963575 5.059291 16 C 1.737227 4.233802 7.162036 2.932683 4.268616 17 C 1.714637 6.346400 9.526117 4.977105 5.927563 18 C 2.543225 6.358970 8.775470 4.072178 5.347673 19 C 8.188863 11.582966 12.242066 7.976605 9.179391 20 C 3.982864 7.642703 9.471930 4.748865 6.060384 21 C 4.699270 8.734467 10.829028 6.071513 7.054133 22 C 6.073826 9.959781 11.624422 6.958448 7.964907 23 C 6.764675 10.225735 11.204119 6.763245 8.012184 24 C 6.297186 9.316361 9.898627 5.606801 7.152361 25 C 4.981853 7.997027 8.962261 4.468931 6.128802 26 C 5.267968 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650338 3.666041 28 C 7.595402 4.078187 1.344839 4.035987 4.683677 29 C 7.844067 3.617362 2.352956 4.949732 5.155925 30 C 6.931796 2.343703 3.610226 4.799942 4.715034 31 C 5.611425 1.354431 4.068847 3.688101 3.682625 32 H 8.006686 6.919645 6.823284 4.796609 3.125399 33 H 6.777011 3.412361 5.102621 4.320789 2.136033 34 H 4.099367 4.781271 5.739732 0.977974 3.249763 35 H 2.845821 2.292979 6.231552 3.357358 4.114143 36 H 2.448618 7.257322 10.605958 6.040883 6.851085 37 H 4.423457 8.746287 11.360550 6.574121 7.303928 38 H 6.770109 10.822124 12.673218 7.979479 8.812690 39 H 7.122449 9.755102 9.735496 5.794982 7.480484 40 H 4.926403 7.377021 7.952417 3.621983 5.632821 41 H 6.561007 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125366 43 H 7.374189 2.555516 4.510069 5.769515 5.444163 44 H 4.150763 2.316429 6.159332 3.361936 2.072205 45 H 3.497303 3.846047 6.772764 2.721189 2.044555 46 H 4.208511 4.651709 5.471312 2.630698 5.189940 47 H 3.463531 4.388897 6.572885 3.945792 5.962632 48 H 4.611344 3.467520 4.882059 3.365633 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452539 6.445857 0.000000 9 N 9.194520 11.289945 7.632506 0.000000 10 C 1.321801 1.358184 5.749629 9.975823 0.000000 11 C 2.203544 1.322386 5.676594 11.356847 2.087248 12 C 2.434926 3.603325 3.376461 10.049165 3.473873 13 C 3.297988 4.422656 2.970479 10.011690 4.295825 14 C 4.612093 5.903667 2.477581 10.051328 5.733609 15 C 5.743626 6.945682 3.172184 10.364939 6.792624 16 C 4.717833 6.437468 1.305063 8.894103 5.991326 17 C 6.038625 8.044456 2.306737 7.760532 7.354318 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261216 10.413681 6.486659 1.163213 9.127032 20 C 5.643484 7.883089 2.462904 5.393122 6.869685 21 C 6.555431 8.807147 3.732661 4.832392 7.736375 22 C 7.280700 9.532494 4.877858 3.510305 8.355128 23 C 7.207146 9.422963 5.089863 2.592214 8.191096 24 C 6.385485 8.562462 4.252121 3.510837 7.373196 25 C 5.552386 7.754990 2.871220 4.833496 6.672490 26 C 4.023516 4.382582 4.427011 11.345338 4.659430 27 C 4.397572 4.502676 5.181883 11.508992 4.787736 28 C 5.483267 5.080317 6.531367 12.821915 5.635114 29 C 6.175879 5.530409 7.208054 13.915187 6.306047 30 C 5.916246 5.428594 6.690523 13.790189 6.208607 31 C 4.909033 4.873724 5.365996 12.571946 5.434533 32 H 2.101061 2.151171 6.370660 9.683575 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057388 1.907184 8.163212 4.410040 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908775 8.932606 3.350793 7.717426 8.207893 37 H 6.922214 9.125035 4.073555 5.635898 8.125613 38 H 8.110494 10.341318 5.835950 3.493214 9.152403 39 H 6.645900 8.713667 4.891960 3.494514 7.515526 40 H 5.142882 7.242493 2.525494 5.647372 6.241338 41 H 4.189007 4.576925 4.923687 10.699241 4.595899 42 H 7.123764 6.257275 8.281066 14.916152 7.131726 43 H 6.713181 6.094325 7.452677 14.704719 6.975823 44 H 3.262786 3.955134 4.085941 10.978854 4.118085 45 H 2.525236 4.187278 2.767059 9.223655 3.752610 46 H 5.647845 6.985379 2.990124 9.638218 6.683624 47 H 6.642789 7.932572 3.470418 10.546432 7.752842 48 H 6.086689 6.954837 4.179220 11.326927 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392950 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901114 3.918873 2.564170 1.534455 0.000000 16 C 5.454547 2.969530 2.522578 1.504342 2.481249 17 C 7.214552 4.789572 4.817716 3.915581 4.672531 18 C 6.681098 4.387801 4.270113 3.670762 4.346681 19 C 10.394370 8.972011 8.927985 8.919926 9.263367 20 C 7.400316 5.369017 5.282776 4.933532 5.478280 21 C 8.386927 6.411904 6.528314 6.146297 6.769052 22 C 9.269076 7.492014 7.594896 7.344595 7.885185 23 C 9.275479 7.683384 7.628970 7.543356 7.934264 24 C 8.393200 6.839674 6.597866 6.599030 6.872940 25 C 7.414704 5.641185 5.342657 5.237059 5.562507 26 C 3.319249 2.518466 1.525002 2.538022 2.997929 27 C 3.752304 3.588021 2.534615 3.622773 3.664302 28 C 4.416439 4.729812 3.809707 4.770106 4.655264 29 C 4.715296 5.090118 4.354551 5.125931 5.093404 30 C 4.372069 4.400201 3.851722 4.424443 4.634112 31 C 3.676121 3.114037 2.564714 3.127944 3.614915 32 H 3.132223 4.460789 5.220233 6.637705 7.643415 33 H 1.081055 2.858694 3.601522 4.874300 5.925438 34 H 4.414299 2.665911 1.923667 2.470373 3.065771 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131692 5.747490 5.877009 4.951738 5.671654 37 H 8.625779 6.564962 6.820678 6.312891 7.046765 38 H 10.104171 8.352774 8.556450 8.275305 8.863556 39 H 8.646096 7.296830 6.938990 7.074722 7.214822 40 H 6.869314 5.155134 4.627024 4.613643 4.791255 41 H 4.047383 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176501 6.056707 43 H 5.013388 5.081065 4.701136 5.099707 5.346495 44 H 2.717138 1.091095 2.189656 2.811253 4.223401 45 H 3.299507 1.091278 2.177370 2.732915 4.179015 46 H 6.091400 4.227343 2.788595 2.170440 1.092467 47 H 6.849725 4.710555 3.515002 2.171265 1.092978 48 H 5.882958 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944584 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519518 7.365488 28 C 6.126820 8.529473 7.903284 11.853600 8.745243 29 C 6.579276 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616151 11.491680 7.770010 32 H 6.777556 7.956514 7.074039 8.928422 7.173702 33 H 5.731542 7.623349 7.225605 11.307122 8.092887 34 H 2.423352 4.173126 3.158016 7.099945 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940740 37 H 4.829010 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784487 4.035283 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059197 9.629630 13.924171 10.616586 43 H 6.521825 8.787497 8.671944 13.627232 9.876278 44 H 3.379881 5.139691 5.008900 9.885327 6.130764 45 H 2.556638 3.927249 3.540247 8.132806 4.485811 46 H 2.766988 4.796136 4.187586 8.573783 5.083942 47 H 2.690421 4.482092 4.395358 9.435870 5.582052 48 H 3.436362 5.706846 5.403191 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036396 9.077343 9.031112 7.922392 6.712242 27 C 8.698119 9.605305 9.359045 8.136731 7.052734 28 C 10.081368 10.988524 10.717453 9.472954 8.413590 29 C 10.846737 11.853571 11.708559 10.518364 9.377566 30 C 10.332326 11.439317 11.457319 10.361678 9.131642 31 C 8.978978 10.109973 10.189789 9.146829 7.884956 32 H 7.949499 8.401468 8.133967 7.370489 6.859940 33 H 9.105784 10.072967 10.137829 9.239466 8.180868 34 H 5.103130 5.998762 5.846267 4.729819 3.535622 35 H 6.804421 8.074365 8.403189 7.546272 6.171285 36 H 2.932185 4.252796 5.275711 5.289006 4.291969 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040139 8.662784 7.388704 6.406033 42 H 11.923801 12.919531 12.745443 11.534540 10.415737 43 H 11.065137 12.224326 12.325074 11.274982 10.012229 44 H 7.095263 8.253996 8.567300 7.791107 6.554738 45 H 5.426170 6.526795 6.825705 6.107294 4.917463 46 H 6.440693 7.428285 7.307527 6.150621 4.920046 47 H 6.779494 7.936290 8.091812 7.127127 5.814768 48 H 7.831953 8.934991 8.935007 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627567 5.616168 6.435966 7.197635 7.207256 33 H 3.174608 3.708378 4.122261 4.110029 3.623809 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340719 9.143864 10.514488 11.166436 10.527535 38 H 10.055670 10.629299 12.014886 12.850669 12.390305 39 H 8.144533 8.173841 9.455342 10.592928 10.578245 40 H 5.893348 6.117182 7.455033 8.467689 8.313692 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324184 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726405 5.637006 5.956927 5.402374 48 H 2.666399 3.192201 3.926324 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471500 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041093 4.991179 0.000000 35 H 2.835413 7.123697 4.775361 3.474570 0.000000 36 H 7.860998 8.761254 8.544454 5.215894 5.207856 37 H 9.150458 8.404882 9.278482 5.631480 6.818167 38 H 11.044725 9.156568 10.911035 7.022248 8.942661 39 H 9.441062 7.424412 9.518328 5.019092 8.084064 40 H 7.126748 6.495530 7.597839 2.752050 5.630497 41 H 3.369655 5.280518 4.270767 3.172617 4.523838 42 H 3.390749 7.978809 4.877110 6.933497 6.066687 43 H 2.136509 7.995341 4.120213 6.556890 4.579168 44 H 2.813195 5.156272 2.673728 3.644923 2.556437 45 H 4.109457 4.603100 3.785196 2.558544 3.022975 46 H 4.246880 7.426931 6.270686 2.645812 3.063032 47 H 4.426062 8.601740 6.839898 3.874001 2.512152 48 H 3.062203 7.887410 5.749559 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302941 4.960194 4.306954 0.000000 40 H 4.764184 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804044 10.085858 7.324207 5.425719 42 H 11.096141 12.249484 13.922012 11.567489 9.485517 43 H 9.734762 11.177391 13.144228 11.543558 9.235679 44 H 6.030590 7.107233 9.061277 8.306227 6.113455 45 H 4.832625 5.528780 7.345080 6.678497 4.606656 46 H 5.807054 6.876301 8.453200 6.377322 4.041516 47 H 5.372200 6.965007 8.864993 7.545809 5.158468 48 H 6.702992 8.111929 9.924023 8.087216 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538674 0.000000 45 H 4.566519 7.201936 6.089807 1.771797 0.000000 46 H 3.494508 6.390537 6.054299 4.766686 4.410544 47 H 4.896097 6.869958 5.981329 4.904939 4.824723 48 H 3.557340 5.128178 4.538684 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660396411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000000 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000772 0.000000207 2 9 0.000000316 0.000001100 0.000000674 3 9 -0.000000425 0.000000339 -0.000000148 4 8 -0.000000159 -0.000000066 -0.000000082 5 7 0.000000631 -0.000000119 0.000000273 6 7 0.000000925 -0.000000604 0.000000298 7 7 0.000000978 -0.000000590 0.000000425 8 7 -0.000000399 0.000000158 -0.000000253 9 7 -0.000000452 -0.000002042 -0.000001191 10 6 0.000000909 -0.000000764 0.000000184 11 6 0.000001046 0.000000006 0.000000430 12 6 0.000000403 0.000000042 0.000000399 13 6 -0.000000022 0.000000333 0.000000062 14 6 -0.000000222 0.000000684 0.000000324 15 6 -0.000000638 0.000000825 -0.000000016 16 6 -0.000000023 0.000000408 0.000000092 17 6 -0.000000062 0.000000282 0.000000177 18 6 0.000000020 -0.000000121 -0.000000013 19 6 -0.000000126 -0.000001866 -0.000000751 20 6 -0.000000161 -0.000000501 -0.000000265 21 6 -0.000000039 -0.000000609 -0.000000422 22 6 -0.000000282 -0.000000952 -0.000000469 23 6 -0.000000372 -0.000001267 -0.000000828 24 6 -0.000000451 -0.000001131 -0.000000991 25 6 -0.000000492 -0.000000700 -0.000000538 26 6 -0.000000024 0.000000550 0.000000195 27 6 -0.000000303 0.000000373 0.000000085 28 6 -0.000000237 0.000000483 0.000000138 29 6 -0.000000134 0.000000931 0.000000276 30 6 0.000000023 0.000001106 0.000000565 31 6 0.000000224 0.000000843 0.000000533 32 1 0.000001007 -0.000001141 0.000000104 33 1 0.000000916 0.000000172 0.000000631 34 1 -0.000000151 -0.000000129 -0.000000162 35 1 -0.000000009 0.000000916 0.000000389 36 1 0.000000011 0.000000281 0.000000196 37 1 0.000000158 -0.000000444 -0.000000114 38 1 0.000000060 -0.000001176 -0.000000459 39 1 -0.000000598 -0.000001376 -0.000000937 40 1 -0.000000520 -0.000000630 -0.000000562 41 1 -0.000000328 0.000000060 -0.000000199 42 1 -0.000000157 0.000001044 0.000000348 43 1 0.000000193 0.000001393 0.000000719 44 1 0.000000669 0.000000501 0.000000567 45 1 0.000000549 0.000000064 0.000000338 46 1 -0.000000826 0.000000540 -0.000000250 47 1 -0.000000788 0.000001042 -0.000000018 48 1 -0.000000694 0.000000981 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000050 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -3.05D-11 DEPred=-1.32D-12 R= 2.30D+01 Trust test= 2.30D+01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00190 0.00265 0.00303 0.00396 0.00478 Eigenvalues --- 0.00800 0.00951 0.01217 0.01430 0.01628 Eigenvalues --- 0.01797 0.01923 0.02043 0.02068 0.02081 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02185 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02268 0.02299 0.02398 Eigenvalues --- 0.02485 0.02498 0.03122 0.04641 0.04651 Eigenvalues --- 0.04928 0.05105 0.05453 0.05537 0.05583 Eigenvalues --- 0.05724 0.06031 0.06616 0.06710 0.07138 Eigenvalues --- 0.07423 0.08535 0.08569 0.09912 0.12622 Eigenvalues --- 0.15017 0.15582 0.15811 0.15899 0.15955 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16107 0.16195 0.16898 0.18495 Eigenvalues --- 0.18955 0.19323 0.20759 0.22012 0.22167 Eigenvalues --- 0.22423 0.22965 0.23075 0.23352 0.23879 Eigenvalues --- 0.23961 0.24537 0.24791 0.24852 0.24967 Eigenvalues --- 0.25078 0.25134 0.25819 0.26181 0.26585 Eigenvalues --- 0.27450 0.29380 0.29448 0.29512 0.31132 Eigenvalues --- 0.32498 0.33405 0.34453 0.34517 0.34532 Eigenvalues --- 0.34649 0.34689 0.34832 0.35313 0.35352 Eigenvalues --- 0.35415 0.35442 0.35476 0.35490 0.35610 Eigenvalues --- 0.35690 0.35961 0.36083 0.36439 0.36956 Eigenvalues --- 0.39701 0.40373 0.41073 0.41846 0.42338 Eigenvalues --- 0.42902 0.44177 0.45368 0.45771 0.46514 Eigenvalues --- 0.46723 0.46819 0.47485 0.47499 0.47893 Eigenvalues --- 0.48011 0.48354 0.49112 0.50831 0.51390 Eigenvalues --- 0.52353 0.53694 0.54116 0.56059 0.59273 Eigenvalues --- 0.63716 0.67893 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.67902823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89723890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00001 0.00001 1.28195 D6 -0.82085 0.00000 0.00000 0.00001 0.00001 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92007 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00001 -0.00001 0.03877 D14 -1.55466 -0.00000 0.00000 -0.00000 -0.00000 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 D16 0.54388 -0.00000 0.00000 -0.00000 -0.00000 0.54388 D17 1.55453 -0.00000 0.00000 0.00000 0.00000 1.55454 D18 -0.59164 -0.00000 0.00000 0.00000 0.00000 -0.59163 D19 -2.63011 0.00000 0.00000 0.00000 0.00000 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 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0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.114781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979485 6.699246 2 9 0 -1.993321 10.817156 2.790030 3 9 0 2.391346 9.345252 -0.041470 4 8 0 1.083785 8.428256 4.480562 5 7 0 1.110892 11.214552 5.090709 6 7 0 2.125519 10.941234 5.939054 7 7 0 2.681253 12.651179 4.565568 8 7 0 -0.489324 7.380098 6.492306 9 7 0 3.766271 4.199758 11.972315 10 6 0 3.039725 11.827526 5.584272 11 6 0 1.459743 12.231672 4.281610 12 6 0 -0.109704 10.439043 5.114162 13 6 0 -0.053192 9.196322 4.182570 14 6 0 -1.352522 8.344509 4.379677 15 6 0 -1.369732 7.119383 3.455924 16 6 0 -1.475303 7.895678 5.810242 17 6 0 -2.183640 7.277675 8.054304 18 6 0 -0.864025 7.030407 7.772168 19 6 0 2.981157 4.681816 11.262188 20 6 0 0.123643 6.433670 8.681928 21 6 0 -0.110556 6.362927 10.063669 22 6 0 0.820046 5.787068 10.912859 23 6 0 2.016329 5.273681 10.389923 24 6 0 2.265898 5.345635 9.012278 25 6 0 1.325477 5.920902 8.171938 26 6 0 0.071830 9.645958 2.730734 27 6 0 1.188364 9.284807 1.974633 28 6 0 1.303033 9.709461 0.659615 29 6 0 0.339179 10.493153 0.044166 30 6 0 -0.779364 10.860551 0.785693 31 6 0 -0.891912 10.436110 2.099968 32 1 0 3.997270 11.884518 6.084735 33 1 0 0.801771 12.632178 3.523094 34 1 0 0.898483 7.980580 5.330081 35 1 0 -2.210874 8.979432 4.143983 36 1 0 -2.733833 7.070039 8.960879 37 1 0 -1.020633 6.776347 10.485676 38 1 0 0.630876 5.739819 11.979830 39 1 0 3.190841 4.948585 8.607830 40 1 0 1.513965 5.969735 7.105374 41 1 0 1.961000 8.672044 2.421742 42 1 0 0.462301 10.806135 -0.986513 43 1 0 -1.565892 11.471794 0.357045 44 1 0 -0.941714 11.087863 4.836169 45 1 0 -0.251748 10.115180 6.146550 46 1 0 -0.490029 6.497020 3.635567 47 1 0 -2.265109 6.519455 3.637551 48 1 0 -1.371458 7.427367 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927415 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639013 4.246566 4.795765 0.000000 5 N 5.446999 3.884223 5.610090 2.852448 0.000000 6 N 5.938691 5.186192 6.195521 3.086659 1.350503 7 N 7.633009 5.326145 5.677852 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384998 9 N 9.349223 12.699497 13.141444 9.011232 10.179139 10 C 7.218933 5.844672 6.183126 4.074176 2.083204 11 C 6.596105 4.018621 5.280939 3.827126 1.345687 12 C 4.088683 3.015389 5.833710 2.422628 1.446313 13 C 4.036797 2.886238 4.882669 1.404080 2.500612 14 C 2.848729 3.008584 5.879164 2.439833 3.848522 15 C 3.715549 3.808649 5.597496 2.963575 5.059291 16 C 1.737227 4.233799 7.162037 2.932681 4.268613 17 C 1.714637 6.346394 9.526117 4.977101 5.927548 18 C 2.543225 6.358968 8.775470 4.072175 5.347671 19 C 8.188863 11.582974 12.242066 7.976609 9.179416 20 C 3.982864 7.642705 9.471929 4.748865 6.060391 21 C 4.699271 8.734459 10.829017 6.071501 7.054115 22 C 6.073827 9.959777 11.624412 6.958439 7.964898 23 C 6.764674 10.225740 11.204118 6.763248 8.012204 24 C 6.297183 9.316375 9.898637 5.606816 7.152407 25 C 4.981850 7.997040 8.962271 4.468948 6.128846 26 C 5.267962 2.374883 3.627077 2.359820 3.018214 27 C 6.424966 3.624374 2.348508 2.650339 3.666040 28 C 7.595400 4.078187 1.344839 4.035987 4.683675 29 C 7.844064 3.617362 2.352956 4.949732 5.155925 30 C 6.931790 2.343703 3.610226 4.799942 4.715035 31 C 5.611418 1.354431 4.068847 3.688100 3.682625 32 H 8.006665 6.919647 6.823287 4.796614 3.125399 33 H 6.776992 3.412364 5.102621 4.320791 2.136033 34 H 4.099362 4.781271 5.739732 0.977974 3.249768 35 H 2.845819 2.292977 6.231553 3.357358 4.114144 36 H 2.448619 7.257315 10.605958 6.040878 6.851067 37 H 4.423459 8.746269 11.360531 6.574098 7.303884 38 H 6.770111 10.822115 12.673202 7.979464 8.812667 39 H 7.122446 9.755124 9.735515 5.795009 7.480552 40 H 4.926398 7.377041 7.952439 3.622019 5.632890 41 H 6.561007 4.513734 2.589559 2.251151 3.782912 42 H 8.877527 4.504718 2.597788 5.994119 6.125366 43 H 7.374182 2.555516 4.510069 5.769515 5.444164 44 H 4.150744 2.316429 6.159329 3.361936 2.072204 45 H 3.497281 3.846046 6.772763 2.721190 2.044555 46 H 4.208521 4.651708 5.471320 2.630700 5.189942 47 H 3.463549 4.388894 6.572890 3.945793 5.962633 48 H 4.611354 3.467519 4.882064 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452548 6.445865 0.000000 9 N 9.194553 11.289982 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975861 0.000000 11 C 2.203545 1.322386 5.676602 11.356877 2.087248 12 C 2.434926 3.603325 3.376468 10.049185 3.473873 13 C 3.297989 4.422659 2.970482 10.011697 4.295828 14 C 4.612093 5.903669 2.477580 10.051327 5.733611 15 C 5.743628 6.945687 3.172177 10.364924 6.792628 16 C 4.717831 6.437466 1.305062 8.894103 5.991325 17 C 6.038609 8.044440 2.306737 7.760531 7.354301 18 C 5.252832 7.378642 1.378670 6.862467 6.560374 19 C 8.261246 10.413713 6.486659 1.163213 9.127066 20 C 5.643491 7.883096 2.462904 5.393121 6.869693 21 C 6.555409 8.807124 3.732658 4.832393 7.736351 22 C 7.280688 9.532482 4.877856 3.510306 8.355115 23 C 7.207170 9.422988 5.089862 2.592215 8.191123 24 C 6.385541 8.562519 4.252122 3.510837 7.373259 25 C 5.552438 7.755041 2.871222 4.833496 6.672546 26 C 4.023517 4.382586 4.427013 11.345343 4.659433 27 C 4.397572 4.502680 5.181884 11.508995 4.787739 28 C 5.483267 5.080322 6.531368 12.821917 5.635117 29 C 6.175880 5.530413 7.208054 13.915191 6.306051 30 C 5.916248 5.428599 6.690524 13.790195 6.208611 31 C 4.909034 4.873728 5.365997 12.571953 5.434536 32 H 2.101061 2.151171 6.370670 9.683620 1.081944 33 H 3.232408 2.149318 6.169886 12.299728 3.147119 34 H 3.262198 5.057396 1.907185 8.163216 4.410048 35 H 5.086772 6.131261 3.322082 10.947801 6.144498 36 H 6.908755 8.932584 3.350793 7.717423 8.207871 37 H 6.922162 9.124982 4.073550 5.635899 8.125557 38 H 8.110466 10.341287 5.835948 3.493214 9.152371 39 H 6.645985 8.713754 4.891963 3.494514 7.515621 40 H 5.142967 7.242574 2.525499 5.647373 6.241427 41 H 4.189006 4.576929 4.923688 10.699243 4.595902 42 H 7.123765 6.257279 8.281066 14.916155 7.131730 43 H 6.713183 6.094330 7.452677 14.704726 6.975826 44 H 3.262786 3.955132 4.085948 10.978875 4.118084 45 H 2.525236 4.187277 2.767068 9.223678 3.752610 46 H 5.647847 6.985386 2.990115 9.638199 6.683630 47 H 6.642790 7.932576 3.470410 10.546414 7.752845 48 H 6.086690 6.954842 4.179214 11.326912 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969527 2.522577 1.504342 2.481249 17 C 7.214537 4.789560 4.817711 3.915581 4.672537 18 C 6.681096 4.387800 4.270111 3.670762 4.346679 19 C 10.394398 8.972029 8.927992 8.919925 9.263354 20 C 7.400323 5.369023 5.282777 4.933531 5.478274 21 C 8.386908 6.411891 6.528304 6.146293 6.769051 22 C 9.269067 7.492008 7.594889 7.344592 7.885180 23 C 9.275500 7.683399 7.628974 7.543354 7.934252 24 C 8.393248 6.839707 6.597882 6.599030 6.872921 25 C 7.414749 5.641217 5.342673 5.237060 5.562490 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752306 3.588019 2.534615 3.622775 3.664306 28 C 4.416441 4.729810 3.809707 4.770108 4.655268 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372072 4.400200 3.851721 4.424443 4.634113 31 C 3.676124 3.114036 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220236 6.637707 7.643420 33 H 1.081055 2.858693 3.601524 4.874301 5.925441 34 H 4.414305 2.665915 1.923668 2.470372 3.065767 35 H 4.906061 2.736169 2.168899 1.093365 2.154235 36 H 8.131673 5.747476 5.877003 4.951739 5.671662 37 H 8.625733 6.564929 6.820657 6.312884 7.046769 38 H 10.104146 8.352757 8.556438 8.275301 8.863555 39 H 8.646168 7.296878 6.939016 7.074724 7.214798 40 H 6.869384 5.155186 4.627054 4.613646 4.791230 41 H 4.047384 3.828737 2.726234 3.862670 3.817599 42 H 5.547987 6.138419 5.438442 6.176502 6.056710 43 H 5.013391 5.081065 4.701135 5.099706 5.346495 44 H 2.717136 1.091095 2.189655 2.811252 4.223401 45 H 3.299506 1.091278 2.177370 2.732914 4.179014 46 H 6.091405 4.227343 2.788597 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028530 2.502843 3.717698 1.403233 22 C 5.979260 4.406288 3.774377 2.452349 2.424897 23 C 6.327703 5.206807 4.270265 1.429002 2.800907 24 C 5.545478 4.944581 3.764670 2.452417 2.425327 25 C 4.161936 3.764116 2.486912 3.718368 1.402650 26 C 3.865291 6.247904 5.756126 10.290413 6.763001 27 C 4.872032 7.236117 6.550269 10.519520 7.365488 28 C 6.126820 8.529472 7.903283 11.853602 8.745243 29 C 6.579275 8.992565 8.553381 12.907196 9.546559 30 C 5.875449 8.224457 7.967936 12.730877 9.097429 31 C 4.534344 6.862826 6.616150 11.491686 7.770011 32 H 6.777554 7.956497 7.074037 8.928461 7.173711 33 H 5.731540 7.623335 7.225603 11.307147 8.092893 34 H 2.423350 4.173122 3.158013 7.099948 3.772026 35 H 2.119436 4.264660 4.333178 9.802833 5.702965 36 H 3.491718 1.080604 2.216031 6.607628 2.940739 37 H 4.829006 2.741439 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784487 4.035277 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752750 6.897545 42 H 7.643360 10.059195 9.629629 13.924174 10.616586 43 H 6.521823 8.787493 8.671942 13.627237 9.876279 44 H 3.379880 5.139680 5.008900 9.885347 6.130772 45 H 2.556635 3.927234 3.540246 8.132827 4.485819 46 H 2.766988 4.796142 4.187582 8.573765 5.083932 47 H 2.690422 4.482103 4.395358 9.435853 5.582046 48 H 3.436362 5.706852 5.403189 10.241502 6.526169 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077336 9.031115 7.922405 6.712255 27 C 8.698108 9.605296 9.359046 8.136743 7.052747 28 C 10.081357 10.988515 10.717454 9.472965 8.413601 29 C 10.846727 11.853563 11.708561 10.518375 9.377577 30 C 10.332317 11.439311 11.457322 10.361690 9.131654 31 C 8.978968 10.109967 10.189793 9.146842 7.884969 32 H 7.949473 8.401453 8.133998 7.370559 6.860000 33 H 9.105766 10.072958 10.137848 9.239508 8.180907 34 H 5.103118 5.998754 5.846270 4.729834 3.535639 35 H 6.804419 8.074363 8.403189 7.546275 6.171289 36 H 2.932189 4.252798 5.275709 5.289000 4.291962 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148252 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247571 9.040129 8.662785 7.388716 6.406046 42 H 11.923791 12.919523 12.745444 11.534550 10.415748 43 H 11.065129 12.224320 12.325077 11.274994 10.012240 44 H 7.095253 8.253993 8.567316 7.791139 6.554769 45 H 5.426155 6.526791 6.825723 6.107331 4.917500 46 H 6.440690 7.428277 7.307510 6.150597 4.920024 47 H 6.779498 7.936289 8.091797 7.127101 5.814743 48 H 7.831950 8.934986 8.934995 7.822194 6.539981 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430622 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385690 32 H 5.627570 5.616172 6.435970 7.197639 7.207260 33 H 3.174611 3.708379 4.122262 4.110031 3.623812 34 H 3.195848 3.611658 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059903 4.106816 36 H 7.302179 8.312429 9.600721 10.033389 9.220716 37 H 8.340699 9.143844 10.514469 11.166417 10.527516 38 H 10.055657 10.629285 12.014871 12.850656 12.390294 39 H 8.144556 8.173862 9.455362 10.592948 10.578265 40 H 5.893373 6.117207 7.455056 8.467709 8.313712 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995764 4.060096 45 H 3.463043 4.490916 5.717377 6.142569 5.438083 46 H 3.324187 3.653418 4.731928 5.436435 5.219760 47 H 4.007321 4.726409 5.637010 5.956929 5.402373 48 H 2.666400 3.192204 3.926327 4.232114 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471503 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434949 5.041102 4.991184 0.000000 35 H 2.835413 7.123699 4.775362 3.474570 0.000000 36 H 7.860993 8.761231 8.544437 5.215890 5.207856 37 H 9.150438 8.404822 9.278441 5.631460 6.818162 38 H 11.044714 9.156531 10.911013 7.022235 8.942659 39 H 9.441084 7.424520 9.518392 5.019116 8.084069 40 H 7.126770 6.495627 7.597901 2.752087 5.630501 41 H 3.369655 5.280521 4.270767 3.172618 4.523840 42 H 3.390749 7.978814 4.877112 6.933497 6.066687 43 H 2.136509 7.995345 4.120216 6.556890 4.579166 44 H 2.813193 5.156271 2.673726 3.644926 2.556437 45 H 4.109456 4.603100 3.785195 2.558548 3.022974 46 H 4.246882 7.426938 6.270690 2.645807 3.063032 47 H 4.426061 8.601744 6.839900 3.873998 2.512151 48 H 3.062203 7.887414 5.749562 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712199 2.456496 0.000000 39 H 6.302934 4.960195 4.306954 0.000000 40 H 4.764175 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804024 10.085843 7.324230 5.425747 42 H 11.096140 12.249465 13.921998 11.567508 9.485537 43 H 9.734757 11.177374 13.144217 11.543578 9.235698 44 H 6.030576 7.107203 9.061265 8.306273 6.113501 45 H 4.832607 5.528743 7.345064 6.678549 4.606713 46 H 5.807062 6.876304 8.453196 6.377292 4.041483 47 H 5.372213 6.965022 8.864998 7.545773 5.158429 48 H 6.702999 8.111931 9.924020 8.087194 5.702644 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566518 7.201935 6.089806 1.771797 0.000000 46 H 3.494516 6.390542 6.054301 4.766687 4.410544 47 H 4.896103 6.869960 5.981328 4.904938 4.824722 48 H 3.557344 5.128181 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657467943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000006 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2820 2699. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000068 0.000000649 0.000000595 2 9 0.000000335 0.000001102 0.000000659 3 9 -0.000000475 0.000000320 -0.000000089 4 8 -0.000000068 -0.000000027 -0.000000215 5 7 0.000000779 -0.000000205 0.000000453 6 7 0.000000490 -0.000000563 0.000000066 7 7 0.000001203 -0.000000429 0.000000323 8 7 0.000000221 -0.000000142 0.000000166 9 7 -0.000000390 -0.000002076 -0.000001129 10 6 0.000000965 -0.000000801 0.000000205 11 6 0.000000725 -0.000000356 0.000000600 12 6 0.000000758 0.000000375 0.000000285 13 6 0.000000122 0.000000350 0.000000340 14 6 -0.000000148 0.000000516 -0.000000042 15 6 -0.000000701 0.000000871 -0.000000016 16 6 -0.000000413 0.000000539 0.000000213 17 6 0.000000015 0.000000341 -0.000000085 18 6 -0.000000391 0.000000050 -0.000000144 19 6 -0.000000581 -0.000001565 -0.000001192 20 6 -0.000000228 -0.000000422 -0.000000485 21 6 -0.000000043 -0.000000679 -0.000000196 22 6 0.000000150 -0.000001177 -0.000000552 23 6 -0.000000271 -0.000001326 -0.000000690 24 6 -0.000000455 -0.000001161 -0.000000503 25 6 -0.000000320 -0.000000747 -0.000000580 26 6 -0.000000007 0.000000484 0.000000257 27 6 -0.000000028 0.000000259 -0.000000116 28 6 -0.000000391 0.000000643 -0.000000016 29 6 -0.000000054 0.000000841 0.000000405 30 6 0.000000156 0.000001072 0.000000514 31 6 -0.000000143 0.000001091 0.000000320 32 1 0.000001082 -0.000001157 0.000000112 33 1 0.000000927 0.000000240 0.000000620 34 1 -0.000000245 -0.000000178 -0.000000086 35 1 -0.000000064 0.000001017 0.000000396 36 1 0.000000048 0.000000308 0.000000028 37 1 0.000000113 -0.000000474 -0.000000117 38 1 -0.000000001 -0.000001171 -0.000000551 39 1 -0.000000645 -0.000001298 -0.000000963 40 1 -0.000000504 -0.000000598 -0.000000584 41 1 -0.000000362 0.000000024 -0.000000136 42 1 -0.000000168 0.000001031 0.000000403 43 1 0.000000211 0.000001383 0.000000747 44 1 0.000000599 0.000000428 0.000000637 45 1 0.000000506 0.000000042 0.000000352 46 1 -0.000000740 0.000000531 -0.000000202 47 1 -0.000000807 0.000001035 -0.000000004 48 1 -0.000000694 0.000001012 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000072 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= 1.27D-11 DEPred=-1.11D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00189 0.00258 0.00307 0.00399 0.00516 Eigenvalues --- 0.00798 0.00944 0.01200 0.01437 0.01626 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02081 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02249 0.02253 0.02267 0.02299 0.02395 Eigenvalues --- 0.02485 0.02500 0.03102 0.04632 0.04641 Eigenvalues --- 0.04890 0.05113 0.05457 0.05538 0.05580 Eigenvalues --- 0.05754 0.06025 0.06581 0.06709 0.07138 Eigenvalues --- 0.07420 0.08539 0.08575 0.09862 0.12612 Eigenvalues --- 0.15023 0.15547 0.15814 0.15902 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16108 0.16197 0.16919 0.18498 Eigenvalues --- 0.18931 0.19313 0.20708 0.22006 0.22067 Eigenvalues --- 0.22342 0.22969 0.23043 0.23368 0.23876 Eigenvalues --- 0.23968 0.24576 0.24789 0.24846 0.24976 Eigenvalues --- 0.25075 0.25135 0.25823 0.26173 0.26601 Eigenvalues --- 0.27448 0.29364 0.29446 0.29499 0.31164 Eigenvalues --- 0.32464 0.33448 0.34440 0.34486 0.34519 Eigenvalues --- 0.34598 0.34687 0.34805 0.35305 0.35349 Eigenvalues --- 0.35414 0.35444 0.35476 0.35492 0.35607 Eigenvalues --- 0.35689 0.35965 0.36068 0.36378 0.36987 Eigenvalues --- 0.39703 0.40390 0.40991 0.41829 0.42335 Eigenvalues --- 0.42861 0.44281 0.45354 0.45651 0.46536 Eigenvalues --- 0.46727 0.46819 0.47509 0.47548 0.47887 Eigenvalues --- 0.48014 0.48431 0.49089 0.50761 0.51407 Eigenvalues --- 0.52273 0.53681 0.54105 0.56057 0.59241 Eigenvalues --- 0.63582 0.67743 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.08007209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89344566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.525413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979468 6.699241 2 9 0 -1.993317 10.817170 2.790037 3 9 0 2.391330 9.345238 -0.041478 4 8 0 1.083780 8.428250 4.480558 5 7 0 1.110905 11.214541 5.090710 6 7 0 2.125529 10.941216 5.939055 7 7 0 2.681281 12.651150 4.565563 8 7 0 -0.489327 7.380103 6.492308 9 7 0 3.766284 4.199796 11.972323 10 6 0 3.039745 11.827497 5.584270 11 6 0 1.459766 12.231654 4.281606 12 6 0 -0.109697 10.439041 5.114164 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119391 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030402 7.772166 19 6 0 2.981166 4.681845 11.262194 20 6 0 0.123639 6.433672 8.681928 21 6 0 -0.110580 6.362886 10.063664 22 6 0 0.820026 5.787036 10.912855 23 6 0 2.016334 5.273701 10.389927 24 6 0 2.265923 5.345694 9.012288 25 6 0 1.325498 5.920952 8.171946 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709455 0.659611 29 6 0 0.339173 10.493155 0.044166 30 6 0 -0.779366 10.860560 0.785697 31 6 0 -0.891913 10.436118 2.099972 32 1 0 3.997290 11.884480 6.084732 33 1 0 0.801798 12.632164 3.523089 34 1 0 0.898478 7.980576 5.330078 35 1 0 -2.210877 8.979443 4.143989 36 1 0 -2.733845 7.070014 8.960870 37 1 0 -1.020677 6.776266 10.485666 38 1 0 0.630839 5.739756 11.979822 39 1 0 3.190885 4.948684 8.607846 40 1 0 1.514003 5.969815 7.105387 41 1 0 1.960987 8.672030 2.421734 42 1 0 0.462294 10.806138 -0.986513 43 1 0 -1.565890 11.471809 0.357052 44 1 0 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6.346401 9.526117 4.977105 5.927561 18 C 2.543225 6.358971 8.775470 4.072177 5.347672 19 C 8.188864 11.582968 12.242064 7.976604 9.179390 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734471 10.829029 6.071515 7.054137 22 C 6.073826 9.959785 11.624422 6.958450 7.964910 23 C 6.764675 10.225736 11.204117 6.763245 8.012183 24 C 6.297186 9.316361 9.898623 5.606798 7.152356 25 C 4.981853 7.997026 8.962258 4.468928 6.128797 26 C 5.267968 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683678 29 C 7.844068 3.617362 2.352956 4.949732 5.155927 30 C 6.931797 2.343703 3.610226 4.799942 4.715036 31 C 5.611426 1.354431 4.068847 3.688101 3.682627 32 H 8.006681 6.919649 6.823292 4.796608 3.125399 33 H 6.777014 3.412365 5.102610 4.320782 2.136033 34 H 4.099366 4.781272 5.739732 0.977974 3.249762 35 H 2.845821 2.292980 6.231552 3.357358 4.114143 36 H 2.448617 7.257323 10.605957 6.040882 6.851083 37 H 4.423457 8.746292 11.360553 6.574124 7.303935 38 H 6.770109 10.822129 12.673219 7.979481 8.812695 39 H 7.122449 9.755100 9.735490 5.794978 7.480476 40 H 4.926404 7.377018 7.952412 3.621977 5.632811 41 H 6.561007 4.513734 2.589559 2.251150 3.782914 42 H 8.877529 4.504718 2.597788 5.994119 6.125368 43 H 7.374189 2.555516 4.510069 5.769515 5.444165 44 H 4.150764 2.316429 6.159331 3.361936 2.072205 45 H 3.497301 3.846046 6.772764 2.721190 2.044554 46 H 4.208512 4.651709 5.471311 2.630699 5.189939 47 H 3.463533 4.388897 6.572884 3.945793 5.962632 48 H 4.611344 3.467520 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452537 6.445854 0.000000 9 N 9.194516 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749626 9.975816 0.000000 11 C 2.203544 1.322387 5.676593 11.356843 2.087248 12 C 2.434925 3.603325 3.376463 10.049167 3.473873 13 C 3.297989 4.422655 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364938 6.792624 16 C 4.717830 6.437466 1.305063 8.894103 5.991324 17 C 6.038620 8.044454 2.306736 7.760532 7.354313 18 C 5.252830 7.378641 1.378670 6.862467 6.560371 19 C 8.261213 10.413675 6.486658 1.163213 9.127026 20 C 5.643480 7.883085 2.462904 5.393122 6.869680 21 C 6.555432 8.807149 3.732662 4.832392 7.736374 22 C 7.280700 9.532494 4.877858 3.510305 8.355127 23 C 7.207143 9.422958 5.089863 2.592214 8.191090 24 C 6.385478 8.562451 4.252120 3.510837 7.373186 25 C 5.552378 7.754980 2.871219 4.833496 6.672480 26 C 4.023520 4.382582 4.427012 11.345337 4.659433 27 C 4.397577 4.502675 5.181883 11.508991 4.787740 28 C 5.483273 5.080318 6.531367 12.821913 5.635119 29 C 6.175885 5.530411 7.208054 13.915186 6.306053 30 C 5.916251 5.428598 6.690524 13.790189 6.208613 31 C 4.909037 4.873728 5.365997 12.571946 5.434538 32 H 2.101061 2.151171 6.370657 9.683566 1.081944 33 H 3.232408 2.149318 6.169879 12.299697 3.147119 34 H 3.262192 5.057384 1.907184 8.163211 4.410038 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908769 8.932603 3.350793 7.717427 8.207887 37 H 6.922217 9.125041 4.073556 5.635898 8.125617 38 H 8.110496 10.341321 5.835951 3.493214 9.152405 39 H 6.645891 8.713652 4.891959 3.494514 7.515512 40 H 5.142871 7.242478 2.525493 5.647371 6.241324 41 H 4.189012 4.576922 4.923686 10.699239 4.595902 42 H 7.123770 6.257277 8.281066 14.916150 7.131733 43 H 6.713186 6.094331 7.452678 14.704719 6.975828 44 H 3.262786 3.955136 4.085944 10.978856 4.118085 45 H 2.525234 4.187278 2.767061 9.223658 3.752609 46 H 5.647845 6.985376 2.990123 9.638216 6.683623 47 H 6.642789 7.932571 3.470417 10.546431 7.752841 48 H 6.086691 6.954837 4.179220 11.326925 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681097 4.387803 4.270113 3.670762 4.346681 19 C 10.394367 8.972013 8.927985 8.919926 9.263366 20 C 7.400315 5.369019 5.282776 4.933532 5.478280 21 C 8.386931 6.411910 6.528316 6.146298 6.769051 22 C 9.269079 7.492019 7.594898 7.344595 7.885183 23 C 9.275476 7.683386 7.628970 7.543356 7.934263 24 C 8.393192 6.839673 6.597864 6.599029 6.872939 25 C 7.414697 5.641183 5.342655 5.237058 5.562506 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752300 3.588021 2.534615 3.622773 3.664302 28 C 4.416436 4.729812 3.809708 4.770106 4.655264 29 C 4.715296 5.090118 4.354551 5.125932 5.093404 30 C 4.372070 4.400201 3.851722 4.424443 4.634112 31 C 3.676122 3.114037 2.564715 3.127944 3.614914 32 H 3.132223 4.460789 5.220233 6.637704 7.643415 33 H 1.081055 2.858694 3.601519 4.874300 5.925435 34 H 4.414295 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747490 5.877008 4.951738 5.671654 37 H 8.625787 6.564970 6.820683 6.312893 7.046764 38 H 10.104176 8.352780 8.556453 8.275306 8.863555 39 H 8.646084 7.296826 6.938987 7.074720 7.214821 40 H 6.869302 5.155129 4.627020 4.613641 4.791256 41 H 4.047378 3.828739 2.726233 3.862667 3.817593 42 H 5.547984 6.138420 5.438442 6.176502 6.056707 43 H 5.013391 5.081065 4.701136 5.099707 5.346495 44 H 2.717140 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732914 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853598 8.745243 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777552 7.956507 7.074033 8.928413 7.173696 33 H 5.731542 7.623351 7.225605 11.307120 8.092887 34 H 2.423351 4.173125 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883550 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521826 8.787498 8.671944 13.627232 9.876279 44 H 3.379884 5.139693 5.008903 9.885330 6.130768 45 H 2.556637 3.927249 3.540249 8.132809 4.485814 46 H 2.766988 4.796136 4.187585 8.573782 5.083940 47 H 2.690421 4.482092 4.395358 9.435868 5.582051 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077345 9.031112 7.922390 6.712239 27 C 8.698120 9.605306 9.359044 8.136729 7.052731 28 C 10.081369 10.988524 10.717452 9.472951 8.413587 29 C 10.846739 11.853572 11.708559 10.518362 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131640 31 C 8.978980 10.109976 10.189790 9.146828 7.884955 32 H 7.949496 8.401464 8.133959 7.370477 6.859928 33 H 9.105789 10.072971 10.137827 9.239459 8.180862 34 H 5.103131 5.998764 5.846267 4.729817 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388700 6.406029 42 H 11.923803 12.919532 12.745442 11.534537 10.415735 43 H 11.065140 12.224328 12.325074 11.274980 10.012228 44 H 7.095270 8.254002 8.567303 7.791107 6.554738 45 H 5.426176 6.526801 6.825708 6.107294 4.917462 46 H 6.440691 7.428283 7.307525 6.150620 4.920046 47 H 6.779492 7.936288 8.091811 7.127127 5.814768 48 H 7.831952 8.934990 8.935006 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627571 5.616173 6.435974 7.197642 7.207263 33 H 3.174603 3.708369 4.122252 4.110023 3.623807 34 H 3.195848 3.611658 4.996594 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340724 9.143868 10.514492 11.166440 10.527539 38 H 10.055672 10.629301 12.014888 12.850672 12.390309 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893343 6.117177 7.455028 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324183 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726405 5.637006 5.956927 5.402374 48 H 2.666399 3.192201 3.926324 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471505 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041091 4.991175 0.000000 35 H 2.835414 7.123697 4.775363 3.474570 0.000000 36 H 7.860998 8.761246 8.544457 5.215893 5.207856 37 H 9.150462 8.404883 9.278493 5.631483 6.818169 38 H 11.044729 9.156567 10.911042 7.022250 8.942662 39 H 9.441059 7.424396 9.518317 5.019089 8.084063 40 H 7.126744 6.495515 7.597828 2.752045 5.630495 41 H 3.369655 5.280523 4.270756 3.172617 4.523838 42 H 3.390749 7.978818 4.877104 6.933497 6.066688 43 H 2.136509 7.995348 4.120213 6.556890 4.579168 44 H 2.813194 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785197 2.558545 3.022973 46 H 4.246880 7.426931 6.270681 2.645811 3.063032 47 H 4.426062 8.601739 6.839897 3.874000 2.512153 48 H 3.062202 7.887411 5.749556 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324202 5.425713 42 H 11.096141 12.249488 13.922014 11.567484 9.485513 43 H 9.734762 11.177397 13.144232 11.543555 9.235676 44 H 6.030591 7.107243 9.061285 8.306225 6.113451 45 H 4.832624 5.528789 7.345087 6.678495 4.606652 46 H 5.807054 6.876300 8.453197 6.377322 4.041517 47 H 5.372200 6.965004 8.864990 7.545809 5.158470 48 H 6.702992 8.111928 9.924022 8.087215 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494507 6.390537 6.054299 4.766687 4.410543 47 H 4.896097 6.869958 5.981329 4.904940 4.824722 48 H 3.557340 5.128178 4.538684 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660947630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000012 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000002 0.000000739 0.000000251 2 9 0.000000328 0.000001089 0.000000675 3 9 -0.000000438 0.000000347 -0.000000152 4 8 -0.000000166 -0.000000070 -0.000000191 5 7 0.000000700 -0.000000056 0.000000295 6 7 0.000000884 -0.000000595 0.000000239 7 7 0.000000994 -0.000000519 0.000000349 8 7 -0.000000440 0.000000169 -0.000000188 9 7 -0.000000437 -0.000002057 -0.000001174 10 6 0.000000918 -0.000000883 0.000000273 11 6 0.000000924 -0.000000067 0.000000470 12 6 0.000000455 0.000000040 0.000000393 13 6 0.000000039 0.000000456 0.000000068 14 6 -0.000000210 0.000000641 0.000000224 15 6 -0.000000605 0.000000783 -0.000000013 16 6 0.000000079 0.000000441 0.000000037 17 6 -0.000000021 0.000000299 0.000000154 18 6 -0.000000066 -0.000000128 -0.000000016 19 6 -0.000000266 -0.000001777 -0.000000888 20 6 -0.000000167 -0.000000495 -0.000000218 21 6 -0.000000024 -0.000000620 -0.000000398 22 6 -0.000000114 -0.000001015 -0.000000545 23 6 -0.000000369 -0.000001275 -0.000000742 24 6 -0.000000495 -0.000001122 -0.000000882 25 6 -0.000000414 -0.000000747 -0.000000526 26 6 -0.000000023 0.000000528 0.000000216 27 6 -0.000000284 0.000000372 0.000000068 28 6 -0.000000259 0.000000467 0.000000163 29 6 -0.000000133 0.000000932 0.000000282 30 6 0.000000075 0.000001096 0.000000513 31 6 0.000000193 0.000000857 0.000000573 32 1 0.000001015 -0.000001119 0.000000095 33 1 0.000000928 0.000000187 0.000000636 34 1 -0.000000171 -0.000000158 -0.000000080 35 1 -0.000000038 0.000000940 0.000000396 36 1 0.000000041 0.000000260 0.000000208 37 1 0.000000132 -0.000000436 -0.000000125 38 1 0.000000034 -0.000001171 -0.000000487 39 1 -0.000000616 -0.000001359 -0.000000952 40 1 -0.000000537 -0.000000621 -0.000000577 41 1 -0.000000340 0.000000064 -0.000000196 42 1 -0.000000159 0.000001044 0.000000353 43 1 0.000000180 0.000001400 0.000000725 44 1 0.000000685 0.000000487 0.000000535 45 1 0.000000534 0.000000061 0.000000369 46 1 -0.000000845 0.000000555 -0.000000252 47 1 -0.000000807 0.000001038 -0.000000010 48 1 -0.000000696 0.000000996 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 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 0.000000173 RMS 0.000000040 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= 2.27D-12 DEPred=-1.53D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00189 0.00262 0.00304 0.00398 0.00490 Eigenvalues --- 0.00807 0.00947 0.01211 0.01433 0.01628 Eigenvalues --- 0.01798 0.01923 0.02044 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02268 0.02299 0.02399 Eigenvalues --- 0.02485 0.02499 0.03105 0.04642 0.04651 Eigenvalues --- 0.04907 0.05113 0.05451 0.05539 0.05583 Eigenvalues --- 0.05728 0.06031 0.06602 0.06708 0.07136 Eigenvalues --- 0.07416 0.08546 0.08570 0.09893 0.12619 Eigenvalues --- 0.15037 0.15571 0.15826 0.15904 0.15957 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16014 Eigenvalues --- 0.16019 0.16107 0.16199 0.16906 0.18506 Eigenvalues --- 0.18964 0.19311 0.20790 0.22013 0.22156 Eigenvalues --- 0.22422 0.22975 0.23074 0.23355 0.23871 Eigenvalues --- 0.23975 0.24554 0.24789 0.24849 0.24977 Eigenvalues --- 0.25075 0.25131 0.25823 0.26194 0.26592 Eigenvalues --- 0.27455 0.29360 0.29453 0.29507 0.31153 Eigenvalues --- 0.32531 0.33466 0.34451 0.34514 0.34523 Eigenvalues --- 0.34617 0.34691 0.34810 0.35313 0.35356 Eigenvalues --- 0.35415 0.35444 0.35476 0.35491 0.35610 Eigenvalues --- 0.35690 0.35963 0.36078 0.36413 0.37016 Eigenvalues --- 0.39771 0.40391 0.41024 0.41834 0.42340 Eigenvalues --- 0.42898 0.44250 0.45364 0.45773 0.46546 Eigenvalues --- 0.46746 0.46826 0.47493 0.47537 0.47886 Eigenvalues --- 0.48013 0.48425 0.49140 0.50781 0.51507 Eigenvalues --- 0.52295 0.53678 0.54113 0.56057 0.59256 Eigenvalues --- 0.63660 0.67627 1.26053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.40522536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88928870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 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2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.544519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979476 6.699243 2 9 0 -1.993319 10.817161 2.790034 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428252 4.480560 5 7 0 1.110896 11.214548 5.090711 6 7 0 2.125525 10.941224 5.939051 7 7 0 2.681260 12.651171 4.565568 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199773 11.972319 10 6 0 3.039733 11.827515 5.584269 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109701 10.439040 5.114164 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455922 16 6 0 -1.475305 7.895677 5.810242 17 6 0 -2.183644 7.277667 8.054300 18 6 0 -0.864027 7.030404 7.772166 19 6 0 2.981160 4.681828 11.262191 20 6 0 0.123641 6.433671 8.681928 21 6 0 -0.110563 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273689 10.389925 24 6 0 2.265904 5.345652 9.012281 25 6 0 1.325482 5.920915 8.171940 26 6 0 0.071829 9.645959 2.730734 27 6 0 1.188361 9.284805 1.974631 28 6 0 1.303030 9.709460 0.659613 29 6 0 0.339177 10.493155 0.044166 30 6 0 -0.779365 10.860555 0.785695 31 6 0 -0.891912 10.436114 2.099970 32 1 0 3.997279 11.884503 6.084730 33 1 0 0.801775 12.632178 3.523099 34 1 0 0.898482 7.980577 5.330080 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733838 7.070027 8.960875 37 1 0 -1.020645 6.776327 10.485672 38 1 0 0.630866 5.739806 11.979828 39 1 0 3.190853 4.948612 8.607835 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462298 10.806138 -0.986512 43 1 0 -1.565890 11.471801 0.357049 44 1 0 -0.941710 11.087863 4.836172 45 1 0 -0.251744 10.115176 6.146551 46 1 0 -0.490034 6.497021 3.635563 47 1 0 -2.265114 6.519458 3.637549 48 1 0 -1.371463 7.427371 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447006 3.884222 5.610091 2.852448 0.000000 6 N 5.938699 5.186191 6.195520 3.086657 1.350503 7 N 7.633016 5.326144 5.677852 4.515773 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699492 13.141445 9.011230 10.179127 10 C 7.218941 5.844670 6.183125 4.074174 2.083204 11 C 6.596111 4.018620 5.280942 3.827127 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036800 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233800 7.162036 2.932682 4.268614 17 C 1.714637 6.346396 9.526118 4.977102 5.927553 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582970 12.242067 7.976607 9.179406 20 C 3.982864 7.642704 9.471930 4.748865 6.060387 21 C 4.699271 8.734461 10.829021 6.071504 7.054118 22 C 6.073827 9.959777 11.624416 6.958441 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012196 24 C 6.297184 9.316371 9.898635 5.606812 7.152391 25 C 4.981851 7.997036 8.962269 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018215 27 C 6.424967 3.624374 2.348508 2.650339 3.666041 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844065 3.617362 2.352956 4.949732 5.155925 30 C 6.931792 2.343703 3.610226 4.799942 4.715035 31 C 5.611421 1.354431 4.068847 3.688101 3.682625 32 H 8.006673 6.919646 6.823285 4.796612 3.125399 33 H 6.776998 3.412362 5.102626 4.320793 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249766 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746272 11.360537 6.574105 7.303895 38 H 6.770110 10.822116 12.673207 7.979468 8.812671 39 H 7.122447 9.755117 9.735510 5.795001 7.480530 40 H 4.926400 7.377036 7.952434 3.622009 5.632869 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125367 43 H 7.374184 2.555516 4.510069 5.769515 5.444163 44 H 4.150750 2.316428 6.159330 3.361936 2.072204 45 H 3.497288 3.846046 6.772764 2.721190 2.044555 46 H 4.208518 4.651709 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572888 3.945792 5.962633 48 H 4.611350 3.467520 4.882062 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194539 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975846 0.000000 11 C 2.203544 1.322386 5.676599 11.356865 2.087248 12 C 2.434926 3.603324 3.376465 10.049176 3.473873 13 C 3.297987 4.422658 2.970481 10.011694 4.295826 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172180 10.364930 6.792626 16 C 4.717831 6.437467 1.305063 8.894103 5.991325 17 C 6.038615 8.044445 2.306737 7.760531 7.354307 18 C 5.252832 7.378642 1.378670 6.862467 6.560374 19 C 8.261233 10.413700 6.486658 1.163213 9.127052 20 C 5.643487 7.883093 2.462904 5.393121 6.869689 21 C 6.555413 8.807129 3.732659 4.832393 7.736356 22 C 7.280689 9.532483 4.877856 3.510305 8.355116 23 C 7.207160 9.422978 5.089862 2.592215 8.191112 24 C 6.385521 8.562500 4.252122 3.510837 7.373237 25 C 5.552420 7.755025 2.871222 4.833496 6.672528 26 C 4.023516 4.382585 4.427012 11.345341 4.659431 27 C 4.397570 4.502679 5.181884 11.508994 4.787738 28 C 5.483266 5.080321 6.531368 12.821917 5.635115 29 C 6.175879 5.530412 7.208054 13.915189 6.306049 30 C 5.916246 5.428597 6.690524 13.790193 6.208609 31 C 4.909033 4.873727 5.365996 12.571950 5.434534 32 H 2.101061 2.151171 6.370666 9.683602 1.081944 33 H 3.232408 2.149318 6.169883 12.299717 3.147119 34 H 3.262195 5.057393 1.907184 8.163214 4.410045 35 H 5.086771 6.131261 3.322082 10.947800 6.144497 36 H 6.908762 8.932591 3.350793 7.717424 8.207879 37 H 6.922176 9.124995 4.073551 5.635899 8.125572 38 H 8.110471 10.341293 5.835948 3.493214 9.152378 39 H 6.645956 8.713726 4.891963 3.494513 7.515590 40 H 5.142940 7.242550 2.525498 5.647372 6.241399 41 H 4.189005 4.576929 4.923688 10.699243 4.595900 42 H 7.123763 6.257279 8.281066 14.916154 7.131728 43 H 6.713182 6.094328 7.452677 14.704723 6.975824 44 H 3.262787 3.955133 4.085945 10.978866 4.118084 45 H 2.525237 4.187278 2.767064 9.223668 3.752610 46 H 5.647845 6.985383 2.990118 9.638206 6.683627 47 H 6.642789 7.932575 3.470413 10.546421 7.752843 48 H 6.086689 6.954841 4.179217 11.326918 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789564 4.817713 3.915581 4.672535 18 C 6.681096 4.387800 4.270112 3.670762 4.346680 19 C 10.394386 8.972021 8.927989 8.919925 9.263359 20 C 7.400320 5.369020 5.282777 4.933532 5.478277 21 C 8.386911 6.411893 6.528306 6.146294 6.769052 22 C 9.269066 7.492007 7.594891 7.344593 7.885183 23 C 9.275491 7.683392 7.628972 7.543355 7.934257 24 C 8.393232 6.839695 6.597877 6.599031 6.872928 25 C 7.414734 5.641206 5.342668 5.237060 5.562496 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125931 5.093406 30 C 4.372072 4.400200 3.851722 4.424443 4.634113 31 C 3.676123 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220234 6.637706 7.643417 33 H 1.081055 2.858693 3.601524 4.874302 5.925441 34 H 4.414304 2.665913 1.923667 2.470372 3.065768 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951739 5.671659 37 H 8.625744 6.564937 6.820663 6.312886 7.046769 38 H 10.104150 8.352760 8.556440 8.275302 8.863556 39 H 8.646145 7.296862 6.939008 7.074724 7.214807 40 H 6.869364 5.155170 4.627046 4.613646 4.791239 41 H 4.047386 3.828738 2.726234 3.862668 3.817597 42 H 5.547988 6.138419 5.438442 6.176502 6.056709 43 H 5.013390 5.081065 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223401 45 H 3.299506 1.091278 2.177370 2.732914 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740327 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452417 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875449 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777555 7.956503 7.074037 8.928445 7.173707 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423350 4.173123 3.158014 7.099947 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675482 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643360 10.059195 9.629629 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627235 9.876278 44 H 3.379880 5.139683 5.008899 9.885338 6.130768 45 H 2.556635 3.927238 3.540245 8.132818 4.485815 46 H 2.766988 4.796140 4.187584 8.573772 5.083936 47 H 2.690422 4.482099 4.395358 9.435860 5.582049 48 H 3.436362 5.706850 5.403190 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605299 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708561 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949479 8.401455 8.133985 7.370535 6.859980 33 H 9.105769 10.072958 10.137840 9.239495 8.180895 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745444 11.534548 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095254 8.253991 8.567309 7.791127 6.554759 45 H 5.426157 6.526789 6.825715 6.107318 4.917487 46 H 6.440692 7.428281 7.307517 6.150606 4.920032 47 H 6.779498 7.936290 8.091803 7.127110 5.814752 48 H 7.831952 8.934988 8.935000 7.822201 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627568 5.616169 6.435967 7.197636 7.207257 33 H 3.174613 3.708383 4.122267 4.110035 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340705 9.143850 10.514474 11.166422 10.527521 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144550 8.173857 9.455357 10.592943 10.578259 40 H 5.893366 6.117201 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997078 4.937863 4.995765 4.060097 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192203 3.926326 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471501 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434949 5.041098 4.991184 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761239 8.544441 5.215891 5.207856 37 H 9.150443 8.404839 9.278450 5.631466 6.818163 38 H 11.044716 9.156539 10.911016 7.022238 8.942659 39 H 9.441078 7.424484 9.518372 5.019109 8.084068 40 H 7.126764 6.495596 7.597884 2.752076 5.630500 41 H 3.369655 5.280519 4.270771 3.172618 4.523839 42 H 3.390749 7.978811 4.877115 6.933497 6.066687 43 H 2.136509 7.995342 4.120216 6.556890 4.579166 44 H 2.813193 5.156272 2.673726 3.644924 2.556436 45 H 4.109456 4.603100 3.785195 2.558546 3.022974 46 H 4.246881 7.426934 6.270691 2.645808 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887411 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425740 42 H 11.096140 12.249470 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543573 9.235693 44 H 6.030580 7.107209 9.061265 8.306257 6.113486 45 H 4.832612 5.528752 7.345066 6.678531 4.606695 46 H 5.807059 6.876304 8.453198 6.377303 4.041494 47 H 5.372209 6.965018 8.864998 7.545785 5.158442 48 H 6.702997 8.111931 9.924022 8.087202 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996187 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869960 5.981328 4.904938 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658634105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000012 0.000000707 0.000000401 2 9 0.000000329 0.000001111 0.000000658 3 9 -0.000000458 0.000000325 -0.000000112 4 8 -0.000000108 -0.000000034 -0.000000132 5 7 0.000000706 -0.000000256 0.000000431 6 7 0.000000629 -0.000000557 0.000000132 7 7 0.000001184 -0.000000520 0.000000432 8 7 -0.000000083 0.000000023 -0.000000104 9 7 -0.000000420 -0.000002053 -0.000001162 10 6 0.000000965 -0.000000714 0.000000147 11 6 0.000000863 -0.000000198 0.000000521 12 6 0.000000586 0.000000264 0.000000352 13 6 0.000000009 0.000000295 0.000000219 14 6 -0.000000194 0.000000619 0.000000155 15 6 -0.000000678 0.000000860 -0.000000006 16 6 -0.000000222 0.000000456 0.000000181 17 6 -0.000000086 0.000000307 0.000000055 18 6 -0.000000174 0.000000002 -0.000000125 19 6 -0.000000428 -0.000001674 -0.000001031 20 6 -0.000000194 -0.000000470 -0.000000392 21 6 -0.000000068 -0.000000653 -0.000000232 22 6 -0.000000019 -0.000001102 -0.000000525 23 6 -0.000000254 -0.000001332 -0.000000735 24 6 -0.000000446 -0.000001150 -0.000000654 25 6 -0.000000363 -0.000000727 -0.000000597 26 6 -0.000000017 0.000000521 0.000000235 27 6 -0.000000162 0.000000308 -0.000000015 28 6 -0.000000294 0.000000571 0.000000031 29 6 -0.000000100 0.000000885 0.000000355 30 6 0.000000085 0.000001087 0.000000553 31 6 0.000000033 0.000000970 0.000000403 32 1 0.000001034 -0.000001159 0.000000095 33 1 0.000000911 0.000000213 0.000000605 34 1 -0.000000178 -0.000000155 -0.000000143 35 1 -0.000000028 0.000000949 0.000000400 36 1 0.000000019 0.000000296 0.000000111 37 1 0.000000131 -0.000000467 -0.000000119 38 1 0.000000011 -0.000001171 -0.000000510 39 1 -0.000000628 -0.000001318 -0.000000964 40 1 -0.000000511 -0.000000600 -0.000000578 41 1 -0.000000340 0.000000033 -0.000000160 42 1 -0.000000161 0.000001037 0.000000374 43 1 0.000000207 0.000001387 0.000000734 44 1 0.000000628 0.000000456 0.000000617 45 1 0.000000541 0.000000057 0.000000319 46 1 -0.000000780 0.000000533 -0.000000225 47 1 -0.000000791 0.000001044 -0.000000012 48 1 -0.000000694 0.000000994 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000032 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= -3.32D-11 DEPred=-7.54D-12 R= 4.40D+00 Trust test= 4.40D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00190 0.00259 0.00307 0.00399 0.00509 Eigenvalues --- 0.00803 0.00944 0.01202 0.01435 0.01627 Eigenvalues --- 0.01798 0.01923 0.02044 0.02068 0.02070 Eigenvalues --- 0.02128 0.02142 0.02165 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02249 0.02253 0.02268 0.02299 0.02397 Eigenvalues --- 0.02485 0.02499 0.03100 0.04636 0.04644 Eigenvalues --- 0.04879 0.05112 0.05458 0.05540 0.05581 Eigenvalues --- 0.05752 0.06024 0.06577 0.06704 0.07141 Eigenvalues --- 0.07413 0.08539 0.08572 0.09875 0.12618 Eigenvalues --- 0.15036 0.15553 0.15825 0.15904 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16107 0.16202 0.16920 0.18498 Eigenvalues --- 0.18934 0.19311 0.20748 0.22009 0.22093 Eigenvalues --- 0.22379 0.22975 0.23040 0.23366 0.23869 Eigenvalues --- 0.23978 0.24574 0.24784 0.24848 0.24979 Eigenvalues --- 0.25074 0.25131 0.25824 0.26197 0.26605 Eigenvalues --- 0.27454 0.29361 0.29456 0.29498 0.31164 Eigenvalues --- 0.32508 0.33480 0.34423 0.34480 0.34519 Eigenvalues --- 0.34577 0.34695 0.34805 0.35307 0.35352 Eigenvalues --- 0.35415 0.35444 0.35475 0.35492 0.35606 Eigenvalues --- 0.35689 0.35964 0.36073 0.36378 0.37036 Eigenvalues --- 0.39806 0.40387 0.40988 0.41819 0.42336 Eigenvalues --- 0.42875 0.44290 0.45359 0.45706 0.46552 Eigenvalues --- 0.46737 0.46821 0.47501 0.47521 0.47882 Eigenvalues --- 0.48013 0.48460 0.49122 0.50768 0.51459 Eigenvalues --- 0.52244 0.53665 0.54098 0.56063 0.59232 Eigenvalues --- 0.63653 0.67461 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.58701711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90497883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54388 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00001 -0.00001 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00001 -0.00001 -2.63011 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00000 -0.00000 0.92947 D31 3.04399 -0.00000 0.00000 -0.00000 -0.00000 3.04398 D32 -1.12505 -0.00000 0.00000 -0.00000 -0.00000 -1.12505 D33 3.05784 -0.00000 0.00000 -0.00000 -0.00000 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00332 0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00000 -0.00000 -1.13853 D37 0.97598 0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09013 0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07152 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10324 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76928 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.534728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979470 6.699242 2 9 0 -1.993318 10.817168 2.790036 3 9 0 2.391333 9.345240 -0.041476 4 8 0 1.083780 8.428251 4.480558 5 7 0 1.110903 11.214542 5.090711 6 7 0 2.125527 10.941218 5.939057 7 7 0 2.681279 12.651151 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199792 11.972321 10 6 0 3.039742 11.827499 5.584272 11 6 0 1.459765 12.231654 4.281607 12 6 0 -0.109699 10.439042 5.114164 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277660 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981166 4.681843 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362891 10.063664 22 6 0 0.820029 5.787040 10.912855 23 6 0 2.016334 5.273699 10.389926 24 6 0 2.265920 5.345688 9.012286 25 6 0 1.325495 5.920946 8.171944 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188356 9.284801 1.974630 28 6 0 1.303024 9.709456 0.659612 29 6 0 0.339174 10.493154 0.044166 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891913 10.436117 2.099971 32 1 0 3.997286 11.884483 6.084736 33 1 0 0.801798 12.632164 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070017 8.960871 37 1 0 -1.020672 6.776276 10.485667 38 1 0 0.630844 5.739763 11.979822 39 1 0 3.190880 4.948673 8.607843 40 1 0 1.513999 5.969806 7.105385 41 1 0 1.960989 8.672032 2.421736 42 1 0 0.462295 10.806137 -0.986513 43 1 0 -1.565890 11.471807 0.357050 44 1 0 -0.941705 11.087868 4.836172 45 1 0 -0.251743 10.115178 6.146551 46 1 0 -0.490044 6.497024 3.635560 47 1 0 -2.265124 6.519465 3.637550 48 1 0 -1.371474 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884225 5.610092 2.852445 0.000000 6 N 5.938703 5.186194 6.195529 3.086658 1.350503 7 N 7.633026 5.326149 5.677847 4.515764 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384990 9 N 9.349224 12.699490 13.141440 9.011226 10.179112 10 C 7.218947 5.844675 6.183129 4.074170 2.083204 11 C 6.596123 4.018624 5.280933 3.827117 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848522 15 C 3.715540 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358971 8.775469 4.072177 5.347671 19 C 8.188863 11.582968 12.242063 7.976604 9.179392 20 C 3.982864 7.642705 9.471928 4.748865 6.060383 21 C 4.699270 8.734470 10.829026 6.071513 7.054133 22 C 6.073827 9.959784 11.624420 6.958448 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012184 24 C 6.297186 9.316362 9.898624 5.606800 7.152361 25 C 4.981853 7.997028 8.962258 4.468930 6.128801 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683678 29 C 7.844068 3.617362 2.352956 4.949732 5.155927 30 C 6.931796 2.343703 3.610226 4.799942 4.715037 31 C 5.611425 1.354431 4.068847 3.688101 3.682627 32 H 8.006677 6.919650 6.823293 4.796608 3.125399 33 H 6.777012 3.412367 5.102608 4.320781 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249762 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257322 10.605957 6.040882 6.851080 37 H 4.423457 8.746290 11.360550 6.574121 7.303928 38 H 6.770109 10.822128 12.673216 7.979478 8.812691 39 H 7.122449 9.755103 9.735491 5.794981 7.480484 40 H 4.926403 7.377020 7.952414 3.621982 5.632819 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125369 43 H 7.374189 2.555516 4.510069 5.769515 5.444166 44 H 4.150763 2.316429 6.159330 3.361936 2.072205 45 H 3.497298 3.846046 6.772764 2.721190 2.044554 46 H 4.208513 4.651708 5.471312 2.630699 5.189939 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467519 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452537 6.445854 0.000000 9 N 9.194518 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749625 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434926 3.603325 3.376463 10.049169 3.473873 13 C 3.297989 4.422655 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364936 6.792624 16 C 4.717829 6.437466 1.305063 8.894103 5.991323 17 C 6.038616 8.044451 2.306737 7.760532 7.354309 18 C 5.252828 7.378640 1.378670 6.862467 6.560369 19 C 8.261214 10.413676 6.486658 1.163213 9.127027 20 C 5.643479 7.883084 2.462904 5.393122 6.869679 21 C 6.555426 8.807143 3.732661 4.832392 7.736369 22 C 7.280696 9.532490 4.877858 3.510305 8.355122 23 C 7.207144 9.422958 5.089863 2.592214 8.191091 24 C 6.385483 8.562456 4.252120 3.510837 7.373192 25 C 5.552383 7.754985 2.871219 4.833496 6.672485 26 C 4.023521 4.382583 4.427012 11.345337 4.659434 27 C 4.397578 4.502675 5.181883 11.508990 4.787741 28 C 5.483274 5.080318 6.531367 12.821912 5.635120 29 C 6.175886 5.530412 7.208054 13.915185 6.306055 30 C 5.916252 5.428600 6.690524 13.790189 6.208615 31 C 4.909038 4.873729 5.365997 12.571947 5.434539 32 H 2.101061 2.151171 6.370656 9.683568 1.081944 33 H 3.232408 2.149318 6.169879 12.299699 3.147119 34 H 3.262192 5.057383 1.907183 8.163211 4.410038 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908765 8.932599 3.350793 7.717427 8.207883 37 H 6.922208 9.125032 4.073555 5.635898 8.125607 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645900 8.713660 4.891960 3.494514 7.515522 40 H 5.142881 7.242486 2.525493 5.647372 6.241333 41 H 4.189012 4.576921 4.923686 10.699238 4.595902 42 H 7.123771 6.257279 8.281066 14.916149 7.131734 43 H 6.713187 6.094333 7.452678 14.704719 6.975830 44 H 3.262786 3.955135 4.085945 10.978859 4.118085 45 H 2.525234 4.187278 2.767062 9.223661 3.752609 46 H 5.647846 6.985376 2.990122 9.638214 6.683624 47 H 6.642789 7.932571 3.470416 10.546429 7.752841 48 H 6.086692 6.954837 4.179219 11.326924 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681096 4.387802 4.270113 3.670762 4.346680 19 C 10.394368 8.972015 8.927985 8.919926 9.263365 20 C 7.400314 5.369020 5.282776 4.933532 5.478279 21 C 8.386927 6.411908 6.528315 6.146297 6.769051 22 C 9.269076 7.492018 7.594897 7.344595 7.885183 23 C 9.275477 7.683388 7.628970 7.543356 7.934262 24 C 8.393196 6.839677 6.597866 6.599029 6.872937 25 C 7.414701 5.641187 5.342657 5.237058 5.562505 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622773 3.664303 28 C 4.416436 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093405 30 C 4.372071 4.400201 3.851722 4.424443 4.634112 31 C 3.676123 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414295 2.665913 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168899 1.093365 2.154236 36 H 8.131689 5.747488 5.877007 4.951738 5.671655 37 H 8.625780 6.564966 6.820680 6.312892 7.046765 38 H 10.104172 8.352777 8.556451 8.275306 8.863555 39 H 8.646091 7.296832 6.938990 7.074721 7.214819 40 H 6.869309 5.155135 4.627023 4.613642 4.791253 41 H 4.047376 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013392 5.081065 4.701136 5.099707 5.346495 44 H 2.717140 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732914 4.179014 46 H 6.091397 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777551 7.956503 7.074031 8.928414 7.173694 33 H 5.731542 7.623350 7.225605 11.307121 8.092887 34 H 2.423350 4.173124 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035283 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379884 5.139693 5.008903 9.885333 6.130769 45 H 2.556637 3.927247 3.540248 8.132812 4.485815 46 H 2.766988 4.796137 4.187585 8.573780 5.083939 47 H 2.690421 4.482093 4.395358 9.435867 5.582051 48 H 3.436362 5.706847 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077343 9.031112 7.922391 6.712241 27 C 8.698118 9.605304 9.359043 8.136729 7.052732 28 C 10.081367 10.988522 10.717451 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131641 31 C 8.978979 10.109975 10.189790 9.146829 7.884956 32 H 7.949490 8.401458 8.133960 7.370483 6.859933 33 H 9.105786 10.072969 10.137828 9.239463 8.180865 34 H 5.103129 5.998762 5.846267 4.729819 3.535622 35 H 6.804422 8.074366 8.403189 7.546271 6.171285 36 H 2.932185 4.252797 5.275712 5.289007 4.291969 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247580 9.040137 8.662781 7.388701 6.406030 42 H 11.923801 12.919530 12.745441 11.534537 10.415736 43 H 11.065139 12.224327 12.325074 11.274981 10.012229 44 H 7.095269 8.254002 8.567306 7.791111 6.554742 45 H 5.426174 6.526801 6.825711 6.107299 4.917467 46 H 6.440691 7.428283 7.307524 6.150617 4.920043 47 H 6.779493 7.936288 8.091810 7.127124 5.814766 48 H 7.831952 8.934990 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627572 5.616174 6.435975 7.197644 7.207264 33 H 3.174603 3.708367 4.122250 4.110023 3.623808 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600721 10.033391 9.220720 37 H 8.340721 9.143864 10.514489 11.166437 10.527537 38 H 10.055670 10.629299 12.014885 12.850669 12.390307 39 H 8.144532 8.173838 9.455339 10.592925 10.578243 40 H 5.893346 6.117179 7.455031 8.467686 8.313690 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997078 4.937863 4.995764 4.060097 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324184 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726406 5.637006 5.956927 5.402374 48 H 2.666399 3.192202 3.926324 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471506 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041092 4.991174 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761241 8.544455 5.215892 5.207856 37 H 9.150460 8.404872 9.278487 5.631480 6.818169 38 H 11.044727 9.156558 10.911038 7.022248 8.942662 39 H 9.441061 7.424407 9.518323 5.019092 8.084063 40 H 7.126746 6.495525 7.597834 2.752049 5.630496 41 H 3.369655 5.280523 4.270754 3.172617 4.523839 42 H 3.390749 7.978820 4.877104 6.933497 6.066688 43 H 2.136509 7.995350 4.120214 6.556890 4.579169 44 H 2.813193 5.156272 2.673731 3.644924 2.556438 45 H 4.109456 4.603098 3.785197 2.558546 3.022972 46 H 4.246879 7.426931 6.270681 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874000 2.512152 48 H 3.062202 7.887412 5.749556 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302942 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804043 10.085857 7.324203 5.425716 42 H 11.096141 12.249485 13.922012 11.567486 9.485515 43 H 9.734762 11.177394 13.144230 11.543557 9.235677 44 H 6.030591 7.107239 9.061284 8.306231 6.113457 45 H 4.832621 5.528784 7.345085 6.678502 4.606660 46 H 5.807055 6.876300 8.453197 6.377318 4.041513 47 H 5.372202 6.965006 8.864991 7.545805 5.158466 48 H 6.702993 8.111929 9.924022 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996187 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896098 6.869959 5.981329 4.904940 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661140316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000010 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2587. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000737 0.000000282 2 9 0.000000324 0.000001092 0.000000675 3 9 -0.000000444 0.000000342 -0.000000141 4 8 -0.000000162 -0.000000065 -0.000000147 5 7 0.000000690 -0.000000077 0.000000286 6 7 0.000000881 -0.000000647 0.000000276 7 7 0.000000954 -0.000000566 0.000000388 8 7 -0.000000288 0.000000114 -0.000000139 9 7 -0.000000382 -0.000002086 -0.000001124 10 6 0.000000930 -0.000000799 0.000000201 11 6 0.000000966 -0.000000021 0.000000446 12 6 0.000000449 0.000000080 0.000000373 13 6 0.000000056 0.000000373 0.000000101 14 6 -0.000000188 0.000000645 0.000000228 15 6 -0.000000633 0.000000808 -0.000000022 16 6 -0.000000078 0.000000472 0.000000054 17 6 -0.000000029 0.000000305 0.000000106 18 6 -0.000000107 -0.000000123 0.000000018 19 6 -0.000000481 -0.000001646 -0.000001083 20 6 -0.000000177 -0.000000478 -0.000000276 21 6 -0.000000020 -0.000000634 -0.000000338 22 6 -0.000000004 -0.000001066 -0.000000567 23 6 -0.000000294 -0.000001318 -0.000000692 24 6 -0.000000496 -0.000001145 -0.000000731 25 6 -0.000000383 -0.000000759 -0.000000533 26 6 -0.000000013 0.000000538 0.000000193 27 6 -0.000000261 0.000000361 0.000000043 28 6 -0.000000261 0.000000489 0.000000144 29 6 -0.000000118 0.000000920 0.000000288 30 6 0.000000065 0.000001104 0.000000524 31 6 0.000000159 0.000000876 0.000000543 32 1 0.000001019 -0.000001141 0.000000104 33 1 0.000000931 0.000000179 0.000000652 34 1 -0.000000183 -0.000000140 -0.000000121 35 1 -0.000000030 0.000000946 0.000000390 36 1 0.000000041 0.000000273 0.000000176 37 1 0.000000133 -0.000000428 -0.000000124 38 1 0.000000028 -0.000001155 -0.000000513 39 1 -0.000000640 -0.000001353 -0.000000961 40 1 -0.000000536 -0.000000625 -0.000000587 41 1 -0.000000346 0.000000061 -0.000000194 42 1 -0.000000159 0.000001042 0.000000355 43 1 0.000000185 0.000001397 0.000000725 44 1 0.000000666 0.000000479 0.000000560 45 1 0.000000535 0.000000063 0.000000372 46 1 -0.000000820 0.000000545 -0.000000244 47 1 -0.000000801 0.000001038 -0.000000011 48 1 -0.000000695 0.000000992 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000037 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= 1.32D-11 DEPred=-5.53D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 1 Eigenvalues --- 0.00191 0.00265 0.00303 0.00398 0.00482 Eigenvalues --- 0.00808 0.00948 0.01217 0.01431 0.01628 Eigenvalues --- 0.01798 0.01923 0.02044 0.02068 0.02075 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02268 0.02299 0.02400 Eigenvalues --- 0.02485 0.02499 0.03101 0.04643 0.04647 Eigenvalues --- 0.04904 0.05112 0.05446 0.05538 0.05583 Eigenvalues --- 0.05723 0.06040 0.06605 0.06705 0.07140 Eigenvalues --- 0.07407 0.08540 0.08568 0.09898 0.12615 Eigenvalues --- 0.15017 0.15568 0.15828 0.15900 0.15957 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16019 0.16108 0.16197 0.16900 0.18518 Eigenvalues --- 0.18962 0.19306 0.20762 0.22014 0.22150 Eigenvalues --- 0.22475 0.22973 0.23074 0.23356 0.23866 Eigenvalues --- 0.23975 0.24565 0.24787 0.24849 0.24977 Eigenvalues --- 0.25075 0.25129 0.25820 0.26212 0.26584 Eigenvalues --- 0.27451 0.29351 0.29455 0.29503 0.31155 Eigenvalues --- 0.32533 0.33483 0.34438 0.34493 0.34521 Eigenvalues --- 0.34596 0.34699 0.34802 0.35314 0.35359 Eigenvalues --- 0.35415 0.35444 0.35475 0.35491 0.35610 Eigenvalues --- 0.35690 0.35963 0.36077 0.36392 0.37043 Eigenvalues --- 0.39813 0.40399 0.40954 0.41812 0.42343 Eigenvalues --- 0.42896 0.44274 0.45361 0.45820 0.46558 Eigenvalues --- 0.46740 0.46824 0.47493 0.47517 0.47885 Eigenvalues --- 0.48015 0.48456 0.49145 0.50759 0.51469 Eigenvalues --- 0.52290 0.53663 0.54104 0.56057 0.59250 Eigenvalues --- 0.63653 0.67500 1.26048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.67296180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90505147D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 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D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.094709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979478 6.699243 2 9 0 -1.993319 10.817159 2.790034 3 9 0 2.391344 9.345253 -0.041471 4 8 0 1.083785 8.428252 4.480560 5 7 0 1.110894 11.214549 5.090711 6 7 0 2.125525 10.941225 5.939049 7 7 0 2.681253 12.651179 4.565570 8 7 0 -0.489325 7.380096 6.492305 9 7 0 3.766273 4.199770 11.972319 10 6 0 3.039729 11.827519 5.584267 11 6 0 1.459741 12.231673 4.281615 12 6 0 -0.109702 10.439039 5.114164 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352522 8.344508 4.379675 15 6 0 -1.369733 7.119382 3.455921 16 6 0 -1.475304 7.895675 5.810241 17 6 0 -2.183643 7.277669 8.054301 18 6 0 -0.864026 7.030404 7.772166 19 6 0 2.981158 4.681825 11.262191 20 6 0 0.123642 6.433670 8.681927 21 6 0 -0.110557 6.362930 10.063669 22 6 0 0.820046 5.787074 10.912859 23 6 0 2.016329 5.273687 10.389924 24 6 0 2.265897 5.345637 9.012279 25 6 0 1.325476 5.920901 8.171938 26 6 0 0.071830 9.645959 2.730734 27 6 0 1.188363 9.284807 1.974632 28 6 0 1.303032 9.709463 0.659615 29 6 0 0.339179 10.493157 0.044167 30 6 0 -0.779363 10.860555 0.785696 31 6 0 -0.891911 10.436113 2.099970 32 1 0 3.997276 11.884508 6.084727 33 1 0 0.801765 12.632183 3.523105 34 1 0 0.898483 7.980576 5.330079 35 1 0 -2.210873 8.979432 4.143982 36 1 0 -2.733836 7.070031 8.960875 37 1 0 -1.020634 6.776351 10.485675 38 1 0 0.630877 5.739828 11.979831 39 1 0 3.190840 4.948586 8.607832 40 1 0 1.513964 5.969731 7.105374 41 1 0 1.960998 8.672041 2.421739 42 1 0 0.462301 10.806141 -0.986511 43 1 0 -1.565890 11.471801 0.357049 44 1 0 -0.941712 11.087860 4.836173 45 1 0 -0.251744 10.115174 6.146551 46 1 0 -0.490030 6.497019 3.635563 47 1 0 -2.265110 6.519455 3.637547 48 1 0 -1.371459 7.427368 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927417 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795766 0.000000 5 N 5.447003 3.884221 5.610090 2.852449 0.000000 6 N 5.938697 5.186190 6.195515 3.086656 1.350503 7 N 7.633012 5.326141 5.677854 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349222 12.699492 13.141445 9.011229 10.179130 10 C 7.218938 5.844668 6.183121 4.074176 2.083204 11 C 6.596107 4.018618 5.280945 3.827131 1.345686 12 C 4.088686 3.015389 5.833710 2.422628 1.446312 13 C 4.036799 2.886238 4.882669 1.404080 2.500612 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715548 3.808650 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346394 9.526118 4.977102 5.927550 18 C 2.543225 6.358967 8.775471 4.072176 5.347670 19 C 8.188862 11.582970 12.242067 7.976607 9.179408 20 C 3.982864 7.642703 9.471930 4.748865 6.060388 21 C 4.699272 8.734456 10.829017 6.071500 7.054109 22 C 6.073827 9.959773 11.624413 6.958438 7.964891 23 C 6.764674 10.225737 11.204120 6.763247 8.012198 24 C 6.297183 9.316374 9.898639 5.606816 7.152403 25 C 4.981850 7.997040 8.962274 4.468948 6.128843 26 C 5.267963 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595400 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949733 5.155924 30 C 6.931791 2.343703 3.610226 4.799942 4.715033 31 C 5.611419 1.354431 4.068847 3.688101 3.682624 32 H 8.006672 6.919644 6.823279 4.796612 3.125399 33 H 6.776992 3.412360 5.102634 4.320798 2.136033 34 H 4.099363 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292977 6.231552 3.357358 4.114143 36 H 2.448619 7.257315 10.605958 6.040879 6.851069 37 H 4.423459 8.746264 11.360530 6.574097 7.303878 38 H 6.770111 10.822110 12.673201 7.979462 8.812659 39 H 7.122446 9.755123 9.735518 5.795009 7.480548 40 H 4.926398 7.377043 7.952443 3.622020 5.632890 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374183 2.555516 4.510069 5.769515 5.444162 44 H 4.150745 2.316429 6.159331 3.361936 2.072204 45 H 3.497285 3.846047 6.772763 2.721189 2.044555 46 H 4.208520 4.651710 5.471319 2.630698 5.189941 47 H 3.463547 4.388896 6.572889 3.945792 5.962633 48 H 4.611353 3.467521 4.882062 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445865 0.000000 9 N 9.194543 11.289974 7.632505 0.000000 10 C 1.321801 1.358184 5.749637 9.975852 0.000000 11 C 2.203544 1.322386 5.676601 11.356869 2.087248 12 C 2.434926 3.603324 3.376465 10.049176 3.473873 13 C 3.297986 4.422660 2.970481 10.011694 4.295826 14 C 4.612093 5.903669 2.477580 10.051326 5.733610 15 C 5.743625 6.945687 3.172179 10.364928 6.792626 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038614 8.044442 2.306737 7.760530 7.354306 18 C 5.252833 7.378643 1.378670 6.862466 6.560375 19 C 8.261237 10.413706 6.486658 1.163213 9.127058 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555406 8.807120 3.732658 4.832392 7.736348 22 C 7.280683 9.532476 4.877856 3.510305 8.355110 23 C 7.207164 9.422983 5.089862 2.592214 8.191117 24 C 6.385536 8.562516 4.252122 3.510836 7.373255 25 C 5.552435 7.755041 2.871223 4.833495 6.672544 26 C 4.023513 4.382585 4.427013 11.345341 4.659429 27 C 4.397566 4.502681 5.181884 11.508994 4.787735 28 C 5.483261 5.080322 6.531368 12.821917 5.635112 29 C 6.175874 5.530412 7.208054 13.915190 6.306045 30 C 5.916243 5.428595 6.690524 13.790193 6.208605 31 C 4.909031 4.873726 5.365996 12.571950 5.434532 32 H 2.101061 2.151171 6.370670 9.683610 1.081944 33 H 3.232408 2.149318 6.169885 12.299721 3.147119 34 H 3.262196 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144498 36 H 6.908761 8.932587 3.350793 7.717422 8.207877 37 H 6.922160 9.124977 4.073549 5.635899 8.125555 38 H 8.110460 10.341280 5.835947 3.493214 9.152365 39 H 6.645978 8.713753 4.891964 3.494513 7.515617 40 H 5.142964 7.242577 2.525500 5.647372 6.241427 41 H 4.189001 4.576932 4.923689 10.699243 4.595899 42 H 7.123759 6.257277 8.281067 14.916154 7.131724 43 H 6.713179 6.094325 7.452677 14.704723 6.975820 44 H 3.262787 3.955132 4.085944 10.978865 4.118084 45 H 2.525238 4.187277 2.767064 9.223667 3.752611 46 H 5.647844 6.985387 2.990117 9.638203 6.683628 47 H 6.642788 7.932576 3.470412 10.546419 7.752844 48 H 6.086687 6.954842 4.179215 11.326915 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969527 2.522577 1.504342 2.481249 17 C 7.214537 4.789560 4.817711 3.915581 4.672537 18 C 6.681095 4.387798 4.270111 3.670762 4.346680 19 C 10.394390 8.972021 8.927988 8.919925 9.263357 20 C 7.400321 5.369019 5.282776 4.933532 5.478276 21 C 8.386902 6.411885 6.528302 6.146293 6.769053 22 C 9.269060 7.492001 7.594887 7.344591 7.885183 23 C 9.275494 7.683392 7.628972 7.543354 7.934255 24 C 8.393245 6.839702 6.597881 6.599031 6.872925 25 C 7.414748 5.641214 5.342673 5.237061 5.562493 26 C 3.319254 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655268 29 C 4.715301 5.090117 4.354551 5.125932 5.093407 30 C 4.372071 4.400200 3.851722 4.424443 4.634114 31 C 3.676123 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874303 5.925444 34 H 4.414308 2.665914 1.923667 2.470372 3.065767 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131674 5.747476 5.877004 4.951739 5.671661 37 H 8.625726 6.564922 6.820654 6.312883 7.046771 38 H 10.104137 8.352749 8.556434 8.275301 8.863558 39 H 8.646167 7.296874 6.939015 7.074725 7.214802 40 H 6.869387 5.155184 4.627055 4.613648 4.791233 41 H 4.047391 3.828738 2.726234 3.862669 3.817597 42 H 5.547989 6.138419 5.438442 6.176502 6.056710 43 H 5.013389 5.081065 4.701135 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452348 2.424897 23 C 6.327703 5.206807 4.270264 1.429001 2.800907 24 C 5.545479 4.944581 3.764671 2.452416 2.425327 25 C 4.161936 3.764116 2.486913 3.718367 1.402650 26 C 3.865291 6.247904 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224457 7.967935 12.730875 9.097429 31 C 4.534344 6.862826 6.616150 11.491683 7.770010 32 H 6.777556 7.956503 7.074039 8.928453 7.173711 33 H 5.731540 7.623334 7.225601 11.307140 8.092890 34 H 2.423350 4.173123 3.158014 7.099947 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491718 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741439 2.729872 4.583051 2.163400 38 H 6.866405 5.069149 4.648093 2.675481 3.408060 39 H 6.187467 5.883544 4.634031 2.675957 3.408617 40 H 3.784489 4.035277 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521823 8.787493 8.671941 13.627235 9.876278 44 H 3.379878 5.139678 5.008896 9.885338 6.130766 45 H 2.556635 3.927234 3.540243 8.132817 4.485813 46 H 2.766988 4.796142 4.187583 8.573770 5.083935 47 H 2.690422 4.482102 4.395359 9.435858 5.582049 48 H 3.436362 5.706851 5.403190 10.241505 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036384 9.077334 9.031114 7.922405 6.712256 27 C 8.698107 9.605295 9.359046 8.136745 7.052749 28 C 10.081357 10.988514 10.717454 9.472967 8.413603 29 C 10.846726 11.853562 11.708561 10.518377 9.377578 30 C 10.332315 11.439308 11.457321 10.361690 9.131655 31 C 8.978966 10.109964 10.189791 9.146842 7.884969 32 H 7.949472 8.401450 8.133992 7.370555 6.859999 33 H 9.105759 10.072951 10.137842 9.239507 8.180907 34 H 5.103118 5.998753 5.846269 4.729834 3.535640 35 H 6.804418 8.074363 8.403189 7.546275 6.171289 36 H 2.932190 4.252799 5.275709 5.288999 4.291962 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247571 9.040129 8.662785 7.388718 6.406048 42 H 11.923790 12.919522 12.745444 11.534552 10.415749 43 H 11.065126 12.224317 12.325075 11.274994 10.012241 44 H 7.095245 8.253984 8.567308 7.791133 6.554764 45 H 5.426148 6.526782 6.825714 6.107324 4.917494 46 H 6.440693 7.428281 7.307515 6.150601 4.920028 47 H 6.779502 7.936293 8.091802 7.127105 5.814747 48 H 7.831952 8.934988 8.934998 7.822198 6.539984 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174617 3.708390 4.122274 4.110040 3.623816 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302180 8.312429 9.600721 10.033389 9.220716 37 H 8.340697 9.143843 10.514467 11.166415 10.527513 38 H 10.055654 10.629283 12.014870 12.850654 12.390290 39 H 8.144557 8.173864 9.455365 10.592950 10.578266 40 H 5.893375 6.117210 7.455059 8.467712 8.313715 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463043 4.490916 5.717378 6.142569 5.438083 46 H 3.324187 3.653417 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402374 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835412 7.123698 4.775361 3.474570 0.000000 36 H 7.860993 8.761238 8.544435 5.215891 5.207856 37 H 9.150435 8.404822 9.278432 5.631459 6.818160 38 H 11.044710 9.156527 10.911003 7.022233 8.942657 39 H 9.441084 7.424514 9.518392 5.019116 8.084070 40 H 7.126772 6.495626 7.597905 2.752088 5.630503 41 H 3.369655 5.280516 4.270779 3.172618 4.523839 42 H 3.390749 7.978805 4.877120 6.933497 6.066686 43 H 2.136509 7.995338 4.120216 6.556890 4.579166 44 H 2.813194 5.156272 2.673724 3.644925 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246883 7.426934 6.270695 2.645807 3.063032 47 H 4.426062 8.601742 6.839903 3.873998 2.512152 48 H 3.062205 7.887410 5.749567 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712200 2.456496 0.000000 39 H 6.302933 4.960195 4.306954 0.000000 40 H 4.764174 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804023 10.085842 7.324232 5.425750 42 H 11.096139 12.249463 13.921996 11.567510 9.485540 43 H 9.734757 11.177370 13.144213 11.543579 9.235700 44 H 6.030574 7.107194 9.061254 8.306268 6.113499 45 H 4.832608 5.528736 7.345054 6.678542 4.606709 46 H 5.807061 6.876307 8.453199 6.377296 4.041487 47 H 5.372212 6.965025 8.865002 7.545778 5.158432 48 H 6.702999 8.111932 9.924023 8.087198 5.702647 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494514 6.390543 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538687 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658493875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000017 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000010 0.000000699 0.000000415 2 9 0.000000331 0.000001107 0.000000658 3 9 -0.000000442 0.000000320 -0.000000122 4 8 -0.000000099 -0.000000043 -0.000000172 5 7 0.000000745 -0.000000209 0.000000434 6 7 0.000000623 -0.000000524 0.000000132 7 7 0.000001202 -0.000000473 0.000000362 8 7 -0.000000101 0.000000022 -0.000000081 9 7 -0.000000423 -0.000002059 -0.000001165 10 6 0.000000937 -0.000000806 0.000000211 11 6 0.000000782 -0.000000248 0.000000522 12 6 0.000000614 0.000000255 0.000000329 13 6 0.000000016 0.000000356 0.000000221 14 6 -0.000000191 0.000000575 0.000000133 15 6 -0.000000682 0.000000861 -0.000000006 16 6 -0.000000220 0.000000462 0.000000197 17 6 -0.000000040 0.000000317 0.000000042 18 6 -0.000000160 -0.000000017 -0.000000111 19 6 -0.000000327 -0.000001724 -0.000000940 20 6 -0.000000198 -0.000000459 -0.000000420 21 6 -0.000000060 -0.000000650 -0.000000269 22 6 -0.000000123 -0.000001052 -0.000000499 23 6 -0.000000272 -0.000001325 -0.000000745 24 6 -0.000000451 -0.000001126 -0.000000777 25 6 -0.000000396 -0.000000710 -0.000000584 26 6 -0.000000010 0.000000503 0.000000244 27 6 -0.000000166 0.000000305 0.000000001 28 6 -0.000000339 0.000000590 0.000000027 29 6 -0.000000089 0.000000876 0.000000356 30 6 0.000000095 0.000001080 0.000000561 31 6 0.000000033 0.000000977 0.000000390 32 1 0.000001051 -0.000001147 0.000000103 33 1 0.000000926 0.000000223 0.000000611 34 1 -0.000000186 -0.000000163 -0.000000110 35 1 -0.000000034 0.000000963 0.000000401 36 1 0.000000006 0.000000291 0.000000115 37 1 0.000000130 -0.000000483 -0.000000116 38 1 0.000000011 -0.000001183 -0.000000503 39 1 -0.000000614 -0.000001318 -0.000000959 40 1 -0.000000502 -0.000000603 -0.000000560 41 1 -0.000000343 0.000000032 -0.000000155 42 1 -0.000000164 0.000001037 0.000000380 43 1 0.000000206 0.000001388 0.000000733 44 1 0.000000642 0.000000456 0.000000626 45 1 0.000000535 0.000000057 0.000000316 46 1 -0.000000782 0.000000539 -0.000000224 47 1 -0.000000792 0.000001039 -0.000000015 48 1 -0.000000694 0.000000994 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000037 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= 2.68D-11 DEPred=-1.09D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 -1 Eigenvalues --- 0.00191 0.00257 0.00307 0.00401 0.00508 Eigenvalues --- 0.00803 0.00945 0.01202 0.01436 0.01626 Eigenvalues --- 0.01798 0.01922 0.02044 0.02068 0.02072 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02250 0.02253 0.02268 0.02299 0.02397 Eigenvalues --- 0.02485 0.02497 0.03098 0.04633 0.04642 Eigenvalues --- 0.04873 0.05112 0.05454 0.05540 0.05581 Eigenvalues --- 0.05751 0.06030 0.06577 0.06698 0.07142 Eigenvalues --- 0.07405 0.08478 0.08561 0.09876 0.12617 Eigenvalues --- 0.15037 0.15548 0.15820 0.15903 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16019 0.16109 0.16195 0.16917 0.18505 Eigenvalues --- 0.18924 0.19298 0.20744 0.22008 0.22093 Eigenvalues --- 0.22400 0.22972 0.23034 0.23367 0.23855 Eigenvalues --- 0.23970 0.24570 0.24781 0.24845 0.24976 Eigenvalues --- 0.25073 0.25127 0.25810 0.26205 0.26602 Eigenvalues --- 0.27454 0.29354 0.29457 0.29499 0.31164 Eigenvalues --- 0.32517 0.33494 0.34425 0.34479 0.34519 Eigenvalues --- 0.34584 0.34695 0.34801 0.35308 0.35352 Eigenvalues --- 0.35414 0.35442 0.35475 0.35492 0.35605 Eigenvalues --- 0.35690 0.35963 0.36071 0.36373 0.37034 Eigenvalues --- 0.39774 0.40394 0.40963 0.41812 0.42335 Eigenvalues --- 0.42873 0.44303 0.45359 0.45679 0.46531 Eigenvalues --- 0.46736 0.46822 0.47500 0.47525 0.47874 Eigenvalues --- 0.48012 0.48492 0.49067 0.50722 0.51391 Eigenvalues --- 0.52244 0.53653 0.54094 0.56068 0.59240 Eigenvalues --- 0.63636 0.67472 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.76453292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90941045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -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 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.155824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817168 2.790035 3 9 0 2.391333 9.345239 -0.041476 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110902 11.214543 5.090711 6 7 0 2.125525 10.941219 5.939059 7 7 0 2.681280 12.651151 4.565565 8 7 0 -0.489327 7.380103 6.492308 9 7 0 3.766283 4.199791 11.972320 10 6 0 3.039741 11.827500 5.584274 11 6 0 1.459766 12.231654 4.281606 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030403 7.772166 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362891 10.063664 22 6 0 0.820029 5.787039 10.912855 23 6 0 2.016334 5.273698 10.389925 24 6 0 2.265920 5.345687 9.012286 25 6 0 1.325496 5.920946 8.171944 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188356 9.284801 1.974630 28 6 0 1.303025 9.709455 0.659612 29 6 0 0.339174 10.493153 0.044165 30 6 0 -0.779366 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997285 11.884485 6.084740 33 1 0 0.801800 12.632162 3.523086 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070019 8.960872 37 1 0 -1.020671 6.776275 10.485667 38 1 0 0.630845 5.739762 11.979822 39 1 0 3.190880 4.948673 8.607842 40 1 0 1.513999 5.969806 7.105384 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462295 10.806136 -0.986514 43 1 0 -1.565890 11.471805 0.357050 44 1 0 -0.941705 11.087869 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490043 6.497025 3.635561 47 1 0 -2.265123 6.519465 3.637551 48 1 0 -1.371474 7.427377 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884225 5.610093 2.852444 0.000000 6 N 5.938701 5.186195 6.195531 3.086659 1.350503 7 N 7.633025 5.326150 5.677847 4.515762 2.192192 8 N 2.556052 5.270885 7.406098 2.760510 4.384990 9 N 9.349224 12.699490 13.141439 9.011226 10.179113 10 C 7.218945 5.844676 6.183131 4.074170 2.083204 11 C 6.596122 4.018625 5.280932 3.827116 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715541 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977103 5.927558 18 C 2.543225 6.358971 8.775469 4.072176 5.347670 19 C 8.188863 11.582969 12.242062 7.976604 9.179393 20 C 3.982864 7.642705 9.471928 4.748865 6.060383 21 C 4.699270 8.734471 10.829026 6.071513 7.054134 22 C 6.073827 9.959785 11.624420 6.958448 7.964908 23 C 6.764675 10.225737 11.204115 6.763245 8.012185 24 C 6.297186 9.316363 9.898623 5.606800 7.152362 25 C 4.981853 7.997028 8.962258 4.468930 6.128802 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683678 29 C 7.844067 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006675 6.919651 6.823296 4.796608 3.125399 33 H 6.777013 3.412368 5.102605 4.320779 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249762 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746291 11.360550 6.574121 7.303929 38 H 6.770109 10.822128 12.673215 7.979478 8.812691 39 H 7.122449 9.755103 9.735490 5.794981 7.480484 40 H 4.926403 7.377020 7.952413 3.621982 5.632820 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125369 43 H 7.374189 2.555516 4.510069 5.769515 5.444167 44 H 4.150763 2.316429 6.159330 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721190 2.044554 46 H 4.208513 4.651708 5.471312 2.630699 5.189939 47 H 3.463536 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467519 4.882060 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452537 6.445854 0.000000 9 N 9.194519 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749625 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434925 3.603325 3.376464 10.049170 3.473873 13 C 3.297990 4.422655 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172182 10.364935 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038614 8.044450 2.306737 7.760532 7.354308 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261215 10.413676 6.486658 1.163213 9.127027 20 C 5.643479 7.883084 2.462904 5.393121 6.869678 21 C 6.555426 8.807143 3.732661 4.832392 7.736368 22 C 7.280696 9.532490 4.877858 3.510305 8.355121 23 C 7.207144 9.422958 5.089863 2.592214 8.191091 24 C 6.385484 8.562456 4.252120 3.510837 7.373192 25 C 5.552384 7.754984 2.871219 4.833496 6.672485 26 C 4.023522 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483276 5.080318 6.531367 12.821912 5.635122 29 C 6.175888 5.530413 7.208054 13.915185 6.306057 30 C 5.916254 5.428601 6.690524 13.790189 6.208616 31 C 4.909039 4.873730 5.365997 12.571947 5.434540 32 H 2.101061 2.151171 6.370656 9.683568 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057382 1.907183 8.163211 4.410038 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908763 8.932598 3.350793 7.717427 8.207881 37 H 6.922207 9.125033 4.073556 5.635898 8.125606 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645901 8.713660 4.891959 3.494514 7.515522 40 H 5.142881 7.242486 2.525493 5.647371 6.241333 41 H 4.189014 4.576920 4.923686 10.699238 4.595903 42 H 7.123773 6.257280 8.281066 14.916149 7.131736 43 H 6.713188 6.094334 7.452678 14.704720 6.975832 44 H 3.262785 3.955136 4.085946 10.978861 4.118085 45 H 2.525233 4.187278 2.767063 9.223663 3.752609 46 H 5.647846 6.985375 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752841 48 H 6.086692 6.954837 4.179219 11.326923 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681096 4.387803 4.270113 3.670762 4.346680 19 C 10.394369 8.972016 8.927986 8.919925 9.263364 20 C 7.400315 5.369021 5.282776 4.933532 5.478279 21 C 8.386927 6.411909 6.528315 6.146297 6.769051 22 C 9.269076 7.492019 7.594897 7.344595 7.885183 23 C 9.275477 7.683389 7.628970 7.543355 7.934261 24 C 8.393197 6.839678 6.597866 6.599029 6.872936 25 C 7.414701 5.641188 5.342657 5.237058 5.562504 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752298 3.588020 2.534615 3.622773 3.664302 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372071 4.400200 3.851722 4.424443 4.634112 31 C 3.676123 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414294 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168899 1.093365 2.154236 36 H 8.131689 5.747488 5.877007 4.951738 5.671655 37 H 8.625781 6.564967 6.820680 6.312892 7.046764 38 H 10.104172 8.352779 8.556451 8.275306 8.863554 39 H 8.646091 7.296834 6.938990 7.074720 7.214817 40 H 6.869309 5.155136 4.627024 4.613642 4.791252 41 H 4.047374 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013393 5.081065 4.701136 5.099707 5.346495 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236117 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907191 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956501 7.074029 8.928414 7.173693 33 H 5.731542 7.623350 7.225605 11.307122 8.092887 34 H 2.423350 4.173124 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139693 5.008904 9.885335 6.130770 45 H 2.556637 3.927246 3.540249 8.132814 4.485816 46 H 2.766988 4.796137 4.187584 8.573779 5.083939 47 H 2.690421 4.482094 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922391 6.712241 27 C 8.698118 9.605304 9.359043 8.136729 7.052732 28 C 10.081367 10.988522 10.717451 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131641 31 C 8.978980 10.109975 10.189790 9.146829 7.884956 32 H 7.949488 8.401457 8.133959 7.370483 6.859932 33 H 9.105787 10.072970 10.137829 9.239463 8.180865 34 H 5.103129 5.998762 5.846267 4.729819 3.535622 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932185 4.252797 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247580 9.040136 8.662781 7.388701 6.406030 42 H 11.923801 12.919530 12.745441 11.534537 10.415735 43 H 11.065140 12.224328 12.325074 11.274981 10.012229 44 H 7.095271 8.254004 8.567307 7.791113 6.554744 45 H 5.426175 6.526802 6.825712 6.107301 4.917468 46 H 6.440690 7.428282 7.307523 6.150616 4.920042 47 H 6.779492 7.936287 8.091809 7.127123 5.814765 48 H 7.831952 8.934989 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207266 33 H 3.174601 3.708364 4.122248 4.110021 3.623807 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312429 9.600721 10.033391 9.220720 37 H 8.340721 9.143865 10.514489 11.166437 10.527537 38 H 10.055670 10.629299 12.014885 12.850669 12.390307 39 H 8.144532 8.173837 9.455338 10.592925 10.578243 40 H 5.893346 6.117179 7.455030 8.467686 8.313690 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745764 3.997078 4.937863 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324184 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041091 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761238 8.544456 5.215892 5.207856 37 H 9.150460 8.404871 9.278488 5.631480 6.818169 38 H 11.044728 9.156557 10.911040 7.022248 8.942662 39 H 9.441061 7.424407 9.518323 5.019092 8.084063 40 H 7.126746 6.495525 7.597834 2.752049 5.630495 41 H 3.369655 5.280525 4.270751 3.172617 4.523839 42 H 3.390749 7.978823 4.877102 6.933497 6.066688 43 H 2.136509 7.995352 4.120214 6.556890 4.579169 44 H 2.813193 5.156272 2.673732 3.644925 2.556439 45 H 4.109456 4.603098 3.785198 2.558547 3.022972 46 H 4.246879 7.426932 6.270679 2.645811 3.063032 47 H 4.426061 8.601740 6.839896 3.874000 2.512152 48 H 3.062202 7.887413 5.749555 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804043 10.085856 7.324203 5.425715 42 H 11.096141 12.249486 13.922012 11.567485 9.485514 43 H 9.734762 11.177395 13.144231 11.543557 9.235677 44 H 6.030591 7.107241 9.061286 8.306232 6.113458 45 H 4.832621 5.528785 7.345087 6.678504 4.606661 46 H 5.807056 6.876300 8.453196 6.377317 4.041512 47 H 5.372202 6.965006 8.864990 7.545804 5.158465 48 H 6.702993 8.111928 9.924021 8.087211 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566519 7.201935 6.089806 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869959 5.981329 4.904940 4.824721 48 H 3.557341 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661228339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000019 0.000000729 0.000000288 2 9 0.000000318 0.000001093 0.000000675 3 9 -0.000000453 0.000000346 -0.000000138 4 8 -0.000000156 -0.000000063 -0.000000172 5 7 0.000000588 -0.000000082 0.000000237 6 7 0.000000960 -0.000000684 0.000000341 7 7 0.000000900 -0.000000623 0.000000417 8 7 -0.000000295 0.000000109 -0.000000147 9 7 -0.000000476 -0.000002028 -0.000001213 10 6 0.000000928 -0.000000733 0.000000137 11 6 0.000001091 0.000000049 0.000000468 12 6 0.000000431 0.000000023 0.000000365 13 6 0.000000074 0.000000391 0.000000103 14 6 -0.000000193 0.000000634 0.000000241 15 6 -0.000000625 0.000000808 -0.000000013 16 6 -0.000000080 0.000000480 0.000000025 17 6 -0.000000025 0.000000309 0.000000095 18 6 -0.000000116 -0.000000135 0.000000073 19 6 -0.000000094 -0.000001883 -0.000000728 20 6 -0.000000177 -0.000000481 -0.000000252 21 6 -0.000000036 -0.000000612 -0.000000434 22 6 -0.000000185 -0.000000982 -0.000000510 23 6 -0.000000448 -0.000001228 -0.000000813 24 6 -0.000000479 -0.000001128 -0.000000957 25 6 -0.000000451 -0.000000730 -0.000000531 26 6 -0.000000009 0.000000540 0.000000199 27 6 -0.000000239 0.000000356 0.000000021 28 6 -0.000000257 0.000000483 0.000000152 29 6 -0.000000111 0.000000922 0.000000287 30 6 0.000000067 0.000001103 0.000000516 31 6 0.000000137 0.000000894 0.000000537 32 1 0.000001001 -0.000001149 0.000000095 33 1 0.000000919 0.000000172 0.000000656 34 1 -0.000000189 -0.000000152 -0.000000094 35 1 -0.000000029 0.000000952 0.000000389 36 1 0.000000056 0.000000273 0.000000168 37 1 0.000000155 -0.000000427 -0.000000120 38 1 0.000000059 -0.000001167 -0.000000466 39 1 -0.000000598 -0.000001382 -0.000000939 40 1 -0.000000532 -0.000000634 -0.000000580 41 1 -0.000000347 0.000000063 -0.000000193 42 1 -0.000000158 0.000001041 0.000000357 43 1 0.000000183 0.000001397 0.000000727 44 1 0.000000660 0.000000487 0.000000547 45 1 0.000000534 0.000000068 0.000000397 46 1 -0.000000820 0.000000546 -0.000000245 47 1 -0.000000804 0.000001038 -0.000000010 48 1 -0.000000695 0.000000996 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000613 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 0.000000052 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= 7.28D-12 DEPred=-1.16D-11 R=-6.30D-01 Trust test=-6.30D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 Eigenvalues --- 0.00191 0.00267 0.00302 0.00398 0.00473 Eigenvalues --- 0.00810 0.00949 0.01221 0.01431 0.01628 Eigenvalues --- 0.01798 0.01922 0.02044 0.02068 0.02074 Eigenvalues --- 0.02128 0.02143 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02250 0.02255 0.02268 0.02298 0.02399 Eigenvalues --- 0.02485 0.02498 0.03104 0.04638 0.04646 Eigenvalues --- 0.04910 0.05113 0.05444 0.05537 0.05584 Eigenvalues --- 0.05715 0.06051 0.06614 0.06701 0.07139 Eigenvalues --- 0.07403 0.08478 0.08564 0.09903 0.12616 Eigenvalues --- 0.15026 0.15562 0.15831 0.15900 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16019 0.16109 0.16193 0.16901 0.18533 Eigenvalues --- 0.18973 0.19292 0.20790 0.22014 0.22154 Eigenvalues --- 0.22512 0.22971 0.23066 0.23357 0.23860 Eigenvalues --- 0.23967 0.24574 0.24783 0.24847 0.24975 Eigenvalues --- 0.25075 0.25126 0.25803 0.26230 0.26582 Eigenvalues --- 0.27454 0.29348 0.29441 0.29502 0.31150 Eigenvalues --- 0.32533 0.33492 0.34439 0.34488 0.34522 Eigenvalues --- 0.34606 0.34698 0.34802 0.35316 0.35358 Eigenvalues --- 0.35415 0.35442 0.35475 0.35491 0.35611 Eigenvalues --- 0.35691 0.35963 0.36077 0.36381 0.37057 Eigenvalues --- 0.39773 0.40396 0.41063 0.41844 0.42340 Eigenvalues --- 0.42893 0.44290 0.45364 0.45735 0.46532 Eigenvalues --- 0.46728 0.46822 0.47489 0.47511 0.47864 Eigenvalues --- 0.48008 0.48490 0.49103 0.50700 0.51470 Eigenvalues --- 0.52342 0.53660 0.54101 0.56055 0.59241 Eigenvalues --- 0.63638 0.67557 1.26072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.86100987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90663086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 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2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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-0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.999466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965473 7.979480 6.699243 2 9 0 -1.993319 10.817157 2.790033 3 9 0 2.391347 9.345256 -0.041469 4 8 0 1.083786 8.428253 4.480561 5 7 0 1.110890 11.214550 5.090711 6 7 0 2.125524 10.941228 5.939046 7 7 0 2.681244 12.651188 4.565572 8 7 0 -0.489324 7.380093 6.492304 9 7 0 3.766270 4.199763 11.972318 10 6 0 3.039725 11.827526 5.584266 11 6 0 1.459733 12.231679 4.281618 12 6 0 -0.109704 10.439038 5.114165 13 6 0 -0.053190 9.196320 4.182570 14 6 0 -1.352521 8.344506 4.379674 15 6 0 -1.369728 7.119380 3.455920 16 6 0 -1.475303 7.895673 5.810240 17 6 0 -2.183641 7.277672 8.054301 18 6 0 -0.864025 7.030404 7.772166 19 6 0 2.981156 4.681819 11.262190 20 6 0 0.123642 6.433669 8.681927 21 6 0 -0.110550 6.362943 10.063670 22 6 0 0.820052 5.787085 10.912861 23 6 0 2.016327 5.273683 10.389924 24 6 0 2.265890 5.345619 9.012277 25 6 0 1.325469 5.920885 8.171936 26 6 0 0.071832 9.645959 2.730735 27 6 0 1.188366 9.284808 1.974633 28 6 0 1.303035 9.709465 0.659616 29 6 0 0.339181 10.493159 0.044168 30 6 0 -0.779362 10.860555 0.785696 31 6 0 -0.891910 10.436112 2.099970 32 1 0 3.997273 11.884516 6.084723 33 1 0 0.801754 12.632189 3.523110 34 1 0 0.898484 7.980575 5.330079 35 1 0 -2.210872 8.979429 4.143980 36 1 0 -2.733834 7.070035 8.960877 37 1 0 -1.020621 6.776377 10.485677 38 1 0 0.630889 5.739851 11.979834 39 1 0 3.190827 4.948557 8.607828 40 1 0 1.513952 5.969705 7.105370 41 1 0 1.961001 8.672044 2.421740 42 1 0 0.462303 10.806143 -0.986510 43 1 0 -1.565889 11.471800 0.357050 44 1 0 -0.941715 11.087857 4.836175 45 1 0 -0.251744 10.115172 6.146552 46 1 0 -0.490026 6.497017 3.635564 47 1 0 -2.265106 6.519452 3.637545 48 1 0 -1.371453 7.427365 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927414 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795766 0.000000 5 N 5.446998 3.884218 5.610089 2.852450 0.000000 6 N 5.938695 5.186188 6.195510 3.086655 1.350503 7 N 7.633008 5.326138 5.677856 4.515781 2.192192 8 N 2.556052 5.270884 7.406100 2.760512 4.384998 9 N 9.349223 12.699493 13.141446 9.011231 10.179136 10 C 7.218936 5.844665 6.183118 4.074177 2.083204 11 C 6.596101 4.018615 5.280949 3.827135 1.345687 12 C 4.088681 3.015389 5.833710 2.422628 1.446312 13 C 4.036797 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715550 3.808652 5.597495 2.963574 5.059292 16 C 1.737227 4.233799 7.162037 2.932682 4.268614 17 C 1.714637 6.346392 9.526118 4.977101 5.927547 18 C 2.543225 6.358966 8.775471 4.072176 5.347670 19 C 8.188862 11.582971 12.242068 7.976608 9.179413 20 C 3.982864 7.642703 9.471931 4.748865 6.060390 21 C 4.699272 8.734451 10.829014 6.071496 7.054101 22 C 6.073827 9.959770 11.624410 6.958434 7.964885 23 C 6.764673 10.225737 11.204120 6.763247 8.012202 24 C 6.297183 9.316378 9.898644 5.606822 7.152416 25 C 4.981849 7.997044 8.962279 4.468954 6.128857 26 C 5.267962 2.374883 3.627077 2.359820 3.018213 27 C 6.424966 3.624374 2.348508 2.650339 3.666039 28 C 7.595400 4.078187 1.344839 4.035987 4.683674 29 C 7.844064 3.617362 2.352956 4.949733 5.155922 30 C 6.931790 2.343703 3.610226 4.799942 4.715031 31 C 5.611418 1.354431 4.068847 3.688101 3.682622 32 H 8.006670 6.919641 6.823274 4.796613 3.125399 33 H 6.776985 3.412357 5.102643 4.320803 2.136033 34 H 4.099363 4.781271 5.739732 0.977974 3.249771 35 H 2.845819 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257313 10.605958 6.040878 6.851065 37 H 4.423460 8.746255 11.360523 6.574089 7.303861 38 H 6.770111 10.822104 12.673196 7.979456 8.812648 39 H 7.122445 9.755131 9.735526 5.795018 7.480570 40 H 4.926397 7.377051 7.952452 3.622034 5.632914 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877526 4.504718 2.597788 5.994119 6.125363 43 H 7.374181 2.555516 4.510069 5.769515 5.444159 44 H 4.150737 2.316429 6.159332 3.361936 2.072204 45 H 3.497281 3.846048 6.772762 2.721188 2.044555 46 H 4.208522 4.651712 5.471321 2.630698 5.189942 47 H 3.463551 4.388897 6.572889 3.945792 5.962633 48 H 4.611355 3.467524 4.882062 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452550 6.445869 0.000000 9 N 9.194551 11.289984 7.632506 0.000000 10 C 1.321801 1.358184 5.749642 9.975863 0.000000 11 C 2.203544 1.322386 5.676604 11.356877 2.087248 12 C 2.434926 3.603325 3.376465 10.049178 3.473873 13 C 3.297985 4.422661 2.970482 10.011695 4.295826 14 C 4.612093 5.903670 2.477580 10.051326 5.733611 15 C 5.743625 6.945689 3.172177 10.364925 6.792627 16 C 4.717833 6.437468 1.305063 8.894102 5.991328 17 C 6.038613 8.044439 2.306737 7.760530 7.354305 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261245 10.413716 6.486658 1.163213 9.127069 20 C 5.643493 7.883099 2.462904 5.393121 6.869697 21 C 6.555399 8.807112 3.732657 4.832393 7.736341 22 C 7.280679 9.532471 4.877855 3.510305 8.355106 23 C 7.207170 9.422991 5.089862 2.592215 8.191126 24 C 6.385553 8.562537 4.252123 3.510837 7.373276 25 C 5.552453 7.755060 2.871224 4.833496 6.672565 26 C 4.023510 4.382586 4.427013 11.345342 4.659428 27 C 4.397563 4.502684 5.181885 11.508996 4.787733 28 C 5.483257 5.080323 6.531368 12.821918 5.635109 29 C 6.175870 5.530411 7.208055 13.915191 6.306041 30 C 5.916239 5.428593 6.690524 13.790194 6.208601 31 C 4.909027 4.873723 5.365997 12.571951 5.434529 32 H 2.101061 2.151171 6.370675 9.683623 1.081944 33 H 3.232408 2.149318 6.169887 12.299727 3.147119 34 H 3.262198 5.057403 1.907185 8.163215 4.410052 35 H 5.086772 6.131260 3.322082 10.947800 6.144498 36 H 6.908759 8.932583 3.350793 7.717422 8.207875 37 H 6.922143 9.124957 4.073546 5.635900 8.125537 38 H 8.110449 10.341268 5.835946 3.493214 9.152354 39 H 6.646004 8.713784 4.891965 3.494513 7.515649 40 H 5.142993 7.242607 2.525502 5.647372 6.241459 41 H 4.188997 4.576937 4.923689 10.699244 4.595898 42 H 7.123754 6.257276 8.281067 14.916155 7.131719 43 H 6.713175 6.094321 7.452677 14.704724 6.975816 44 H 3.262788 3.955131 4.085943 10.978867 4.118084 45 H 2.525239 4.187277 2.767064 9.223668 3.752611 46 H 5.647843 6.985390 2.990115 9.638200 6.683629 47 H 6.642788 7.932578 3.470411 10.546416 7.752845 48 H 6.086685 6.954844 4.179214 11.326913 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392956 1.554159 0.000000 14 C 4.798802 2.543843 1.566109 0.000000 15 C 5.901121 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969526 2.522577 1.504342 2.481249 17 C 7.214533 4.789556 4.817710 3.915581 4.672538 18 C 6.681095 4.387796 4.270110 3.670761 4.346680 19 C 10.394397 8.972023 8.927989 8.919925 9.263355 20 C 7.400323 5.369018 5.282776 4.933531 5.478275 21 C 8.386893 6.411876 6.528297 6.146291 6.769054 22 C 9.269054 7.491995 7.594883 7.344590 7.885183 23 C 9.275500 7.683393 7.628973 7.543354 7.934253 24 C 8.393261 6.839710 6.597886 6.599032 6.872921 25 C 7.414763 5.641222 5.342678 5.237062 5.562489 26 C 3.319255 2.518465 1.525002 2.538023 2.997931 27 C 3.752314 3.588020 2.534615 3.622774 3.664306 28 C 4.416448 4.729811 3.809707 4.770107 4.655268 29 C 4.715302 5.090117 4.354551 5.125932 5.093408 30 C 4.372070 4.400200 3.851722 4.424443 4.634115 31 C 3.676122 3.114037 2.564714 3.127943 3.614917 32 H 3.132222 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601530 4.874303 5.925447 34 H 4.414313 2.665915 1.923667 2.470372 3.065765 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131668 5.747472 5.877002 4.951739 5.671663 37 H 8.625707 6.564907 6.820646 6.312880 7.046773 38 H 10.104125 8.352739 8.556428 8.275299 8.863559 39 H 8.646192 7.296887 6.939023 7.074727 7.214797 40 H 6.869413 5.155201 4.627066 4.613650 4.791226 41 H 4.047396 3.828738 2.726234 3.862669 3.817597 42 H 5.547990 6.138419 5.438442 6.176502 6.056711 43 H 5.013386 5.081065 4.701135 5.099706 5.346498 44 H 2.717134 1.091095 2.189655 2.811250 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091411 4.227343 2.788597 2.170440 1.092467 47 H 6.849729 4.710554 3.515002 2.171264 1.092978 48 H 5.882965 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028531 2.502843 3.717697 1.403233 22 C 5.979259 4.406289 3.774378 2.452349 2.424897 23 C 6.327703 5.206807 4.270264 1.429002 2.800907 24 C 5.545479 4.944580 3.764670 2.452417 2.425327 25 C 4.161937 3.764115 2.486912 3.718368 1.402650 26 C 3.865291 6.247903 5.756125 10.290412 6.763001 27 C 4.872033 7.236117 6.550269 10.519521 7.365489 28 C 6.126820 8.529472 7.903283 11.853603 8.745244 29 C 6.579275 8.992564 8.553381 12.907196 9.546559 30 C 5.875449 8.224456 7.967935 12.730876 9.097428 31 C 4.534344 6.862825 6.616149 11.491684 7.770010 32 H 6.777558 7.956503 7.074043 8.928466 7.173717 33 H 5.731539 7.623328 7.225600 11.307146 8.092891 34 H 2.423350 4.173123 3.158014 7.099948 3.772026 35 H 2.119436 4.264661 4.333177 9.802833 5.702965 36 H 3.491718 1.080604 2.216030 6.607627 2.940739 37 H 4.829004 2.741442 2.729871 4.583052 2.163400 38 H 6.866404 5.069150 4.648093 2.675482 3.408060 39 H 6.187468 5.883543 4.634031 2.675958 3.408617 40 H 3.784489 4.035274 2.687838 4.592438 2.152616 41 H 4.888033 7.130783 6.269195 9.752751 6.897546 42 H 7.643360 10.059194 9.629629 13.924174 10.616586 43 H 6.521823 8.787491 8.671941 13.627236 9.876278 44 H 3.379875 5.139672 5.008892 9.885338 6.130764 45 H 2.556634 3.927230 3.540240 8.132818 4.485812 46 H 2.766988 4.796143 4.187583 8.573767 5.083933 47 H 2.690423 4.482105 4.395359 9.435856 5.582048 48 H 3.436362 5.706853 5.403190 10.241503 6.526170 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790671 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036380 9.077330 9.031115 7.922410 6.712261 27 C 8.698103 9.605292 9.359047 8.136750 7.052754 28 C 10.081353 10.988511 10.717455 9.472971 8.413608 29 C 10.846722 11.853558 11.708561 10.518381 9.377583 30 C 10.332310 11.439305 11.457321 10.361694 9.131659 31 C 8.978962 10.109961 10.189791 9.146847 7.884974 32 H 7.949465 8.401447 8.134003 7.370579 6.860021 33 H 9.105750 10.072944 10.137847 9.239521 8.180921 34 H 5.103114 5.998750 5.846269 4.729838 3.535645 35 H 6.804417 8.074361 8.403189 7.546276 6.171291 36 H 2.932193 4.252800 5.275708 5.288997 4.291959 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875443 3.411287 2.158940 1.084779 2.148252 40 H 3.397820 3.874510 3.394867 2.142705 1.084191 41 H 8.247567 9.040126 8.662786 7.388723 6.406053 42 H 11.923786 12.919518 12.745444 11.534556 10.415754 43 H 11.065122 12.224314 12.325076 11.274998 10.012245 44 H 7.095235 8.253976 8.567308 7.791139 6.554771 45 H 5.426138 6.526774 6.825714 6.107331 4.917502 46 H 6.440693 7.428281 7.307512 6.150596 4.920022 47 H 6.779505 7.936295 8.091800 7.127099 5.814740 48 H 7.831953 8.934988 8.934995 7.822194 6.539980 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197626 7.207248 33 H 3.174621 3.708397 4.122281 4.110044 3.623817 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302178 8.312428 9.600720 10.033389 9.220715 37 H 8.340688 9.143835 10.514460 11.166407 10.527505 38 H 10.055648 10.629278 12.014864 12.850648 12.390285 39 H 8.144565 8.173873 9.455373 10.592958 10.578274 40 H 5.893385 6.117220 7.455068 8.467721 8.313723 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463043 4.490916 5.717377 6.142569 5.438084 46 H 3.324189 3.653419 4.731929 5.436438 5.219763 47 H 4.007322 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232115 3.842875 31 32 33 34 35 31 C 0.000000 32 H 6.471494 0.000000 33 H 3.117143 4.163198 0.000000 34 H 4.434950 5.041105 4.991194 0.000000 35 H 2.835412 7.123699 4.775360 3.474570 0.000000 36 H 7.860992 8.761237 8.544428 5.215890 5.207856 37 H 9.150427 8.404804 9.278412 5.631452 6.818157 38 H 11.044704 9.156516 10.910990 7.022229 8.942655 39 H 9.441092 7.424550 9.518415 5.019124 8.084072 40 H 7.126780 6.495660 7.597929 2.752101 5.630505 41 H 3.369655 5.280514 4.270787 3.172618 4.523839 42 H 3.390749 7.978799 4.877125 6.933497 6.066686 43 H 2.136509 7.995333 4.120215 6.556890 4.579166 44 H 2.813195 5.156272 2.673722 3.644925 2.556435 45 H 4.109457 4.603102 3.785193 2.558546 3.022977 46 H 4.246884 7.426935 6.270700 2.645805 3.063032 47 H 4.426063 8.601743 6.839904 3.873997 2.512151 48 H 3.062206 7.887409 5.749570 3.741657 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712203 2.456496 0.000000 39 H 6.302930 4.960195 4.306954 0.000000 40 H 4.764170 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804016 10.085837 7.324241 5.425761 42 H 11.096139 12.249455 13.921990 11.567518 9.485548 43 H 9.734756 11.177362 13.144208 11.543586 9.235708 44 H 6.030568 7.107177 9.061243 8.306279 6.113512 45 H 4.832603 5.528719 7.345043 6.678554 4.606725 46 H 5.807063 6.876309 8.453200 6.377289 4.041477 47 H 5.372216 6.965032 8.865007 7.545768 5.158421 48 H 6.703001 8.111933 9.924023 8.087193 5.702641 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538674 0.000000 45 H 4.566517 7.201936 6.089807 1.771797 0.000000 46 H 3.494516 6.390545 6.054304 4.766686 4.410542 47 H 4.896101 6.869961 5.981330 4.904936 4.824722 48 H 3.557341 5.128182 4.538688 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657512365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000025 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3596 1034. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000016 0.000000690 0.000000447 2 9 0.000000353 0.000001093 0.000000646 3 9 -0.000000415 0.000000313 -0.000000143 4 8 -0.000000075 -0.000000059 -0.000000231 5 7 0.000000805 -0.000000190 0.000000476 6 7 0.000000583 -0.000000477 0.000000108 7 7 0.000001274 -0.000000423 0.000000291 8 7 -0.000000122 0.000000036 -0.000000079 9 7 -0.000000415 -0.000002069 -0.000001153 10 6 0.000000894 -0.000000898 0.000000274 11 6 0.000000651 -0.000000328 0.000000548 12 6 0.000000683 0.000000258 0.000000302 13 6 0.000000015 0.000000428 0.000000219 14 6 -0.000000194 0.000000515 0.000000114 15 6 -0.000000692 0.000000881 -0.000000001 16 6 -0.000000186 0.000000456 0.000000225 17 6 -0.000000034 0.000000349 0.000000011 18 6 -0.000000129 -0.000000043 -0.000000109 19 6 -0.000000432 -0.000001647 -0.000001047 20 6 -0.000000188 -0.000000451 -0.000000449 21 6 -0.000000042 -0.000000664 -0.000000297 22 6 -0.000000032 -0.000001096 -0.000000522 23 6 -0.000000267 -0.000001334 -0.000000722 24 6 -0.000000464 -0.000001124 -0.000000692 25 6 -0.000000407 -0.000000697 -0.000000550 26 6 0.000000002 0.000000487 0.000000231 27 6 -0.000000172 0.000000299 0.000000017 28 6 -0.000000386 0.000000605 0.000000047 29 6 -0.000000067 0.000000870 0.000000340 30 6 0.000000090 0.000001074 0.000000589 31 6 0.000000008 0.000000988 0.000000393 32 1 0.000001069 -0.000001136 0.000000107 33 1 0.000000934 0.000000247 0.000000602 34 1 -0.000000204 -0.000000174 -0.000000051 35 1 -0.000000030 0.000000982 0.000000401 36 1 -0.000000009 0.000000285 0.000000121 37 1 0.000000119 -0.000000494 -0.000000104 38 1 0.000000008 -0.000001190 -0.000000518 39 1 -0.000000623 -0.000001307 -0.000000952 40 1 -0.000000492 -0.000000606 -0.000000555 41 1 -0.000000351 0.000000036 -0.000000152 42 1 -0.000000164 0.000001037 0.000000379 43 1 0.000000204 0.000001390 0.000000728 44 1 0.000000649 0.000000456 0.000000635 45 1 0.000000532 0.000000068 0.000000304 46 1 -0.000000778 0.000000544 -0.000000222 47 1 -0.000000793 0.000001031 -0.000000020 48 1 -0.000000694 0.000000990 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 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 0.000000188 RMS 0.000000051 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= -8.64D-12 DEPred=-2.00D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 Eigenvalues --- 0.00191 0.00256 0.00307 0.00402 0.00510 Eigenvalues --- 0.00803 0.00945 0.01202 0.01440 0.01625 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02253 0.02268 0.02298 0.02397 Eigenvalues --- 0.02485 0.02497 0.03097 0.04624 0.04642 Eigenvalues --- 0.04871 0.05112 0.05454 0.05541 0.05580 Eigenvalues --- 0.05752 0.06035 0.06581 0.06699 0.07142 Eigenvalues --- 0.07402 0.08473 0.08561 0.09875 0.12615 Eigenvalues --- 0.15042 0.15540 0.15826 0.15908 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16020 0.16111 0.16192 0.16920 0.18519 Eigenvalues --- 0.18933 0.19282 0.20732 0.22008 0.22082 Eigenvalues --- 0.22406 0.22971 0.23035 0.23370 0.23850 Eigenvalues --- 0.23969 0.24568 0.24776 0.24842 0.24977 Eigenvalues --- 0.25074 0.25125 0.25806 0.26225 0.26604 Eigenvalues --- 0.27451 0.29345 0.29463 0.29498 0.31168 Eigenvalues --- 0.32517 0.33502 0.34424 0.34475 0.34518 Eigenvalues --- 0.34583 0.34693 0.34801 0.35309 0.35352 Eigenvalues --- 0.35415 0.35444 0.35476 0.35491 0.35605 Eigenvalues --- 0.35690 0.35963 0.36069 0.36362 0.37058 Eigenvalues --- 0.39740 0.40394 0.40990 0.41823 0.42333 Eigenvalues --- 0.42869 0.44294 0.45357 0.45658 0.46527 Eigenvalues --- 0.46730 0.46823 0.47519 0.47526 0.47860 Eigenvalues --- 0.48009 0.48517 0.49053 0.50678 0.51383 Eigenvalues --- 0.52252 0.53651 0.54093 0.56076 0.59243 Eigenvalues --- 0.63633 0.67469 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.51240560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90841539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28195 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92007 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00001 0.00001 -3.11438 D13 0.03877 0.00000 0.00000 0.00001 0.00001 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54389 -0.00000 0.00000 -0.00002 -0.00002 0.54387 D17 1.55455 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59162 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63009 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.332480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979473 6.699243 2 9 0 -1.993319 10.817168 2.790035 3 9 0 2.391332 9.345238 -0.041476 4 8 0 1.083780 8.428253 4.480559 5 7 0 1.110903 11.214543 5.090711 6 7 0 2.125523 10.941220 5.939061 7 7 0 2.681282 12.651149 4.565565 8 7 0 -0.489327 7.380103 6.492308 9 7 0 3.766284 4.199791 11.972320 10 6 0 3.039741 11.827499 5.584276 11 6 0 1.459769 12.231652 4.281604 12 6 0 -0.109700 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369745 7.119390 3.455923 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183647 7.277662 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981167 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362888 10.063664 22 6 0 0.820028 5.787037 10.912854 23 6 0 2.016334 5.273698 10.389925 24 6 0 2.265922 5.345690 9.012286 25 6 0 1.325497 5.920949 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284801 1.974630 28 6 0 1.303024 9.709455 0.659611 29 6 0 0.339173 10.493153 0.044165 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997284 11.884484 6.084744 33 1 0 0.801804 12.632159 3.523082 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733843 7.070020 8.960872 37 1 0 -1.020674 6.776270 10.485667 38 1 0 0.630843 5.739757 11.979821 39 1 0 3.190883 4.948677 8.607842 40 1 0 1.514001 5.969811 7.105385 41 1 0 1.960988 8.672032 2.421736 42 1 0 0.462294 10.806135 -0.986514 43 1 0 -1.565891 11.471805 0.357049 44 1 0 -0.941705 11.087870 4.836171 45 1 0 -0.251745 10.115180 6.146550 46 1 0 -0.490044 6.497025 3.635562 47 1 0 -2.265123 6.519465 3.637552 48 1 0 -1.371474 7.427377 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447013 3.884226 5.610093 2.852443 0.000000 6 N 5.938699 5.186195 6.195534 3.086659 1.350503 7 N 7.633025 5.326151 5.677847 4.515760 2.192192 8 N 2.556052 5.270885 7.406098 2.760510 4.384989 9 N 9.349224 12.699491 13.141439 9.011226 10.179113 10 C 7.218944 5.844677 6.183134 4.074169 2.083204 11 C 6.596123 4.018627 5.280930 3.827113 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526116 4.977103 5.927558 18 C 2.543225 6.358971 8.775469 4.072176 5.347670 19 C 8.188863 11.582969 12.242062 7.976604 9.179392 20 C 3.982864 7.642706 9.471928 4.748865 6.060383 21 C 4.699270 8.734472 10.829027 6.071514 7.054135 22 C 6.073826 9.959786 11.624420 6.958449 7.964909 23 C 6.764675 10.225737 11.204115 6.763245 8.012185 24 C 6.297186 9.316362 9.898622 5.606799 7.152359 25 C 4.981853 7.997027 8.962257 4.468929 6.128800 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006673 6.919653 6.823300 4.796608 3.125399 33 H 6.777014 3.412369 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845820 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746293 11.360551 6.574123 7.303932 38 H 6.770109 10.822130 12.673216 7.979480 8.812694 39 H 7.122449 9.755102 9.735489 5.794980 7.480481 40 H 4.926403 7.377019 7.952411 3.621980 5.632815 41 H 6.561006 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555517 4.510069 5.769515 5.444168 44 H 4.150764 2.316429 6.159330 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721190 2.044554 46 H 4.208513 4.651708 5.471312 2.630700 5.189939 47 H 3.463535 4.388896 6.572885 3.945793 5.962632 48 H 4.611346 3.467519 4.882060 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194518 11.289938 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975816 0.000000 11 C 2.203544 1.322387 5.676593 11.356844 2.087248 12 C 2.434925 3.603325 3.376465 10.049171 3.473873 13 C 3.297990 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172182 10.364935 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038613 8.044449 2.306737 7.760532 7.354306 18 C 5.252826 7.378638 1.378670 6.862467 6.560366 19 C 8.261214 10.413674 6.486658 1.163213 9.127025 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555426 8.807144 3.732662 4.832392 7.736368 22 C 7.280696 9.532491 4.877858 3.510305 8.355121 23 C 7.207143 9.422956 5.089863 2.592214 8.191088 24 C 6.385481 8.562451 4.252120 3.510837 7.373187 25 C 5.552381 7.754980 2.871219 4.833496 6.672480 26 C 4.023524 4.382583 4.427012 11.345338 4.659437 27 C 4.397582 4.502674 5.181882 11.508990 4.787744 28 C 5.483279 5.080318 6.531366 12.821912 5.635125 29 C 6.175890 5.530414 7.208054 13.915185 6.306060 30 C 5.916256 5.428603 6.690524 13.790190 6.208619 31 C 4.909041 4.873731 5.365997 12.571947 5.434542 32 H 2.101061 2.151172 6.370654 9.683565 1.081944 33 H 3.232408 2.149318 6.169879 12.299699 3.147119 34 H 3.262192 5.057381 1.907183 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908761 8.932598 3.350793 7.717427 8.207879 37 H 6.922209 9.125036 4.073556 5.635898 8.125608 38 H 8.110491 10.341317 5.835951 3.493214 9.152398 39 H 6.645897 8.713654 4.891959 3.494514 7.515516 40 H 5.142876 7.242479 2.525493 5.647372 6.241327 41 H 4.189017 4.576919 4.923685 10.699238 4.595905 42 H 7.123776 6.257281 8.281066 14.916150 7.131739 43 H 6.713190 6.094336 7.452678 14.704720 6.975834 44 H 3.262785 3.955136 4.085947 10.978862 4.118085 45 H 2.525232 4.187278 2.767063 9.223664 3.752608 46 H 5.647847 6.985374 2.990121 9.638213 6.683624 47 H 6.642789 7.932571 3.470415 10.546427 7.752841 48 H 6.086693 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681096 4.387804 4.270113 3.670762 4.346680 19 C 10.394368 8.972017 8.927986 8.919926 9.263364 20 C 7.400314 5.369021 5.282777 4.933532 5.478278 21 C 8.386929 6.411911 6.528316 6.146298 6.769050 22 C 9.269078 7.492021 7.594898 7.344595 7.885182 23 C 9.275477 7.683390 7.628971 7.543356 7.934261 24 C 8.393193 6.839677 6.597866 6.599029 6.872936 25 C 7.414698 5.641187 5.342656 5.237057 5.562504 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125932 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874299 5.925433 34 H 4.414292 2.665913 1.923667 2.470372 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877007 4.951738 5.671655 37 H 8.625785 6.564970 6.820682 6.312892 7.046764 38 H 10.104175 8.352782 8.556453 8.275306 8.863554 39 H 8.646086 7.296832 6.938989 7.074720 7.214818 40 H 6.869303 5.155134 4.627022 4.613641 4.791252 41 H 4.047372 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346495 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236117 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730873 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956499 7.074027 8.928411 7.173690 33 H 5.731543 7.623351 7.225606 11.307121 8.092888 34 H 2.423350 4.173124 3.158014 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130781 6.269192 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671945 13.627233 9.876280 44 H 3.379886 5.139694 5.008906 9.885336 6.130772 45 H 2.556636 3.927247 3.540250 8.132815 4.485817 46 H 2.766988 4.796137 4.187584 8.573778 5.083938 47 H 2.690421 4.482093 4.395357 9.435865 5.582050 48 H 3.436362 5.706847 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077345 9.031113 7.922390 6.712240 27 C 8.698119 9.605305 9.359043 8.136728 7.052731 28 C 10.081368 10.988523 10.717451 9.472950 8.413586 29 C 10.846738 11.853572 11.708558 10.518361 9.377563 30 C 10.332328 11.439319 11.457320 10.361676 9.131641 31 C 8.978981 10.109976 10.189790 9.146829 7.884955 32 H 7.949488 8.401456 8.133956 7.370478 6.859927 33 H 9.105789 10.072972 10.137828 9.239460 8.180863 34 H 5.103130 5.998763 5.846267 4.729818 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534536 10.415735 43 H 11.065141 12.224329 12.325075 11.274981 10.012228 44 H 7.095274 8.254006 8.567309 7.791112 6.554743 45 H 5.426178 6.526805 6.825713 6.107301 4.917468 46 H 6.440690 7.428281 7.307522 6.150616 4.920043 47 H 6.779491 7.936286 8.091808 7.127123 5.814765 48 H 7.831951 8.934989 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197651 7.207270 33 H 3.174599 3.708360 4.122243 4.110018 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312429 9.600721 10.033391 9.220720 37 H 8.340723 9.143866 10.514490 11.166439 10.527539 38 H 10.055672 10.629300 12.014886 12.850671 12.390309 39 H 8.144531 8.173836 9.455337 10.592924 10.578241 40 H 5.893345 6.117177 7.455028 8.467684 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745764 3.997078 4.937862 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192201 3.926324 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041091 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761236 8.544457 5.215892 5.207856 37 H 9.150462 8.404872 9.278493 5.631481 6.818170 38 H 11.044729 9.156557 10.911043 7.022249 8.942663 39 H 9.441060 7.424401 9.518318 5.019091 8.084063 40 H 7.126745 6.495518 7.597829 2.752047 5.630495 41 H 3.369655 5.280527 4.270746 3.172617 4.523839 42 H 3.390749 7.978827 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120214 6.556890 4.579169 44 H 2.813193 5.156272 2.673734 3.644925 2.556439 45 H 4.109456 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426932 6.270677 2.645811 3.063032 47 H 4.426061 8.601739 6.839896 3.874000 2.512152 48 H 3.062202 7.887414 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207812 8.804044 10.085857 7.324201 5.425713 42 H 11.096141 12.249487 13.922013 11.567484 9.485513 43 H 9.734762 11.177397 13.144232 11.543556 9.235676 44 H 6.030592 7.107245 9.061289 8.306231 6.113457 45 H 4.832621 5.528789 7.345090 6.678503 4.606659 46 H 5.807055 6.876299 8.453195 6.377317 4.041513 47 H 5.372202 6.965004 8.864989 7.545805 5.158466 48 H 6.702993 8.111928 9.924021 8.087212 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390537 6.054299 4.766688 4.410544 47 H 4.896098 6.869958 5.981329 4.904941 4.824721 48 H 3.557341 5.128178 4.538683 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661324930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000027 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2423 1733. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000048 0.000000732 0.000000285 2 9 0.000000314 0.000001096 0.000000671 3 9 -0.000000457 0.000000348 -0.000000142 4 8 -0.000000167 -0.000000054 -0.000000220 5 7 0.000000677 -0.000000016 0.000000225 6 7 0.000000930 -0.000000657 0.000000290 7 7 0.000000865 -0.000000513 0.000000269 8 7 -0.000000364 0.000000106 -0.000000105 9 7 -0.000000447 -0.000002049 -0.000001187 10 6 0.000000893 -0.000000893 0.000000282 11 6 0.000001020 -0.000000033 0.000000529 12 6 0.000000465 0.000000005 0.000000366 13 6 0.000000116 0.000000460 0.000000104 14 6 -0.000000200 0.000000615 0.000000223 15 6 -0.000000604 0.000000796 -0.000000008 16 6 0.000000016 0.000000454 0.000000045 17 6 0.000000008 0.000000306 0.000000090 18 6 -0.000000103 -0.000000119 0.000000024 19 6 -0.000000257 -0.000001784 -0.000000876 20 6 -0.000000199 -0.000000470 -0.000000252 21 6 -0.000000015 -0.000000625 -0.000000406 22 6 -0.000000056 -0.000001039 -0.000000553 23 6 -0.000000417 -0.000001246 -0.000000754 24 6 -0.000000506 -0.000001130 -0.000000856 25 6 -0.000000396 -0.000000765 -0.000000508 26 6 -0.000000004 0.000000527 0.000000225 27 6 -0.000000226 0.000000352 0.000000010 28 6 -0.000000262 0.000000472 0.000000172 29 6 -0.000000111 0.000000931 0.000000280 30 6 0.000000074 0.000001104 0.000000500 31 6 0.000000122 0.000000903 0.000000539 32 1 0.000001035 -0.000001124 0.000000093 33 1 0.000000948 0.000000169 0.000000668 34 1 -0.000000193 -0.000000169 -0.000000053 35 1 -0.000000044 0.000000962 0.000000386 36 1 0.000000061 0.000000265 0.000000178 37 1 0.000000130 -0.000000426 -0.000000122 38 1 0.000000044 -0.000001172 -0.000000498 39 1 -0.000000620 -0.000001354 -0.000000937 40 1 -0.000000537 -0.000000615 -0.000000594 41 1 -0.000000348 0.000000064 -0.000000198 42 1 -0.000000158 0.000001037 0.000000361 43 1 0.000000183 0.000001396 0.000000731 44 1 0.000000652 0.000000487 0.000000532 45 1 0.000000527 0.000000075 0.000000399 46 1 -0.000000829 0.000000554 -0.000000246 47 1 -0.000000815 0.000001035 -0.000000007 48 1 -0.000000697 0.000001004 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 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 0.000000202 RMS 0.000000040 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= 8.64D-12 DEPred=-2.33D-11 R=-3.70D-01 Trust test=-3.70D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 Eigenvalues --- 0.00191 0.00263 0.00304 0.00400 0.00485 Eigenvalues --- 0.00810 0.00947 0.01212 0.01434 0.01628 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02254 0.02268 0.02298 0.02398 Eigenvalues --- 0.02485 0.02497 0.03101 0.04635 0.04645 Eigenvalues --- 0.04896 0.05114 0.05448 0.05539 0.05583 Eigenvalues --- 0.05725 0.06043 0.06603 0.06702 0.07145 Eigenvalues --- 0.07401 0.08478 0.08567 0.09893 0.12620 Eigenvalues --- 0.15052 0.15557 0.15832 0.15904 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16016 Eigenvalues --- 0.16019 0.16109 0.16191 0.16904 0.18528 Eigenvalues --- 0.18970 0.19280 0.20813 0.22014 0.22141 Eigenvalues --- 0.22479 0.22971 0.23053 0.23362 0.23852 Eigenvalues --- 0.23967 0.24571 0.24783 0.24848 0.24974 Eigenvalues --- 0.25076 0.25125 0.25804 0.26244 0.26593 Eigenvalues --- 0.27457 0.29338 0.29453 0.29505 0.31156 Eigenvalues --- 0.32533 0.33494 0.34435 0.34481 0.34520 Eigenvalues --- 0.34596 0.34699 0.34803 0.35316 0.35361 Eigenvalues --- 0.35415 0.35444 0.35475 0.35491 0.35614 Eigenvalues --- 0.35691 0.35962 0.36069 0.36360 0.37085 Eigenvalues --- 0.39755 0.40411 0.41033 0.41829 0.42339 Eigenvalues --- 0.42890 0.44283 0.45361 0.45752 0.46529 Eigenvalues --- 0.46729 0.46822 0.47497 0.47527 0.47862 Eigenvalues --- 0.48011 0.48504 0.49099 0.50686 0.51461 Eigenvalues --- 0.52332 0.53662 0.54103 0.56057 0.59253 Eigenvalues --- 0.63638 0.67547 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.57763016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91399935D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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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=-1.013452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979476 6.699242 2 9 0 -1.993318 10.817161 2.790035 3 9 0 2.391342 9.345250 -0.041472 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110895 11.214548 5.090711 6 7 0 2.125527 10.941224 5.939048 7 7 0 2.681256 12.651176 4.565568 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199773 11.972320 10 6 0 3.039732 11.827517 5.584265 11 6 0 1.459743 12.231671 4.281614 12 6 0 -0.109701 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369734 7.119384 3.455921 16 6 0 -1.475304 7.895675 5.810241 17 6 0 -2.183644 7.277667 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681827 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110561 6.362923 10.063668 22 6 0 0.820043 5.787068 10.912859 23 6 0 2.016329 5.273689 10.389925 24 6 0 2.265901 5.345645 9.012281 25 6 0 1.325479 5.920908 8.171939 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284806 1.974632 28 6 0 1.303031 9.709462 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860556 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997279 11.884504 6.084724 33 1 0 0.801767 12.632182 3.523104 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210873 8.979434 4.143983 36 1 0 -2.733838 7.070028 8.960874 37 1 0 -1.020640 6.776339 10.485673 38 1 0 0.630871 5.739818 11.979830 39 1 0 3.190847 4.948600 8.607834 40 1 0 1.513969 5.969742 7.105376 41 1 0 1.960997 8.672039 2.421738 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 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6.346395 9.526118 4.977102 5.927552 18 C 2.543225 6.358967 8.775471 4.072176 5.347671 19 C 8.188862 11.582970 12.242068 7.976607 9.179406 20 C 3.982864 7.642703 9.471931 4.748865 6.060388 21 C 4.699271 8.734458 10.829019 6.071502 7.054114 22 C 6.073827 9.959774 11.624415 6.958440 7.964894 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316372 9.898638 5.606814 7.152397 25 C 4.981851 7.997038 8.962272 4.468945 6.128837 26 C 5.267964 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949733 5.155924 30 C 6.931792 2.343703 3.610226 4.799942 4.715033 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006675 6.919643 6.823279 4.796611 3.125399 33 H 6.776994 3.412359 5.102634 4.320797 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257316 10.605958 6.040880 6.851072 37 H 4.423459 8.746268 11.360534 6.574101 7.303887 38 H 6.770110 10.822113 12.673204 7.979465 8.812665 39 H 7.122447 9.755120 9.735515 5.795005 7.480539 40 H 4.926399 7.377039 7.952439 3.622014 5.632879 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374183 2.555516 4.510069 5.769515 5.444161 44 H 4.150747 2.316429 6.159332 3.361936 2.072204 45 H 3.497288 3.846047 6.772763 2.721189 2.044555 46 H 4.208519 4.651710 5.471317 2.630698 5.189941 47 H 3.463545 4.388897 6.572888 3.945792 5.962633 48 H 4.611351 3.467522 4.882061 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445865 0.000000 9 N 9.194541 11.289971 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975850 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364929 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991327 17 C 6.038616 8.044444 2.306737 7.760531 7.354308 18 C 5.252834 7.378643 1.378670 6.862467 6.560376 19 C 8.261235 10.413704 6.486658 1.163213 9.127056 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555411 8.807126 3.732658 4.832393 7.736354 22 C 7.280687 9.532481 4.877856 3.510305 8.355115 23 C 7.207162 9.422981 5.089862 2.592215 8.191116 24 C 6.385528 8.562509 4.252122 3.510837 7.373247 25 C 5.552428 7.755034 2.871222 4.833496 6.672537 26 C 4.023513 4.382584 4.427013 11.345341 4.659429 27 C 4.397567 4.502680 5.181884 11.508995 4.787735 28 C 5.483262 5.080321 6.531368 12.821917 5.635111 29 C 6.175874 5.530410 7.208054 13.915190 6.306044 30 C 5.916243 5.428594 6.690524 13.790193 6.208604 31 C 4.909030 4.873724 5.365997 12.571950 5.434531 32 H 2.101061 2.151171 6.370669 9.683607 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908764 8.932590 3.350793 7.717423 8.207880 37 H 6.922170 9.124987 4.073550 5.635899 8.125566 38 H 8.110467 10.341288 5.835947 3.493214 9.152373 39 H 6.645966 8.713741 4.891963 3.494513 7.515604 40 H 5.142952 7.242564 2.525499 5.647372 6.241414 41 H 4.189001 4.576932 4.923688 10.699243 4.595898 42 H 7.123759 6.257276 8.281067 14.916154 7.131723 43 H 6.713178 6.094324 7.452677 14.704723 6.975819 44 H 3.262787 3.955132 4.085943 10.978864 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647843 6.985385 2.990118 9.638206 6.683627 47 H 6.642788 7.932575 3.470413 10.546421 7.752843 48 H 6.086687 6.954841 4.179216 11.326917 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969527 2.522578 1.504342 2.481249 17 C 7.214539 4.789562 4.817712 3.915581 4.672536 18 C 6.681096 4.387798 4.270111 3.670762 4.346680 19 C 10.394388 8.972020 8.927988 8.919925 9.263359 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386907 6.411888 6.528303 6.146293 6.769053 22 C 9.269063 7.492003 7.594888 7.344592 7.885183 23 C 9.275493 7.683391 7.628972 7.543355 7.934257 24 C 8.393239 6.839697 6.597878 6.599031 6.872927 25 C 7.414742 5.641209 5.342670 5.237060 5.562495 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664304 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131676 5.747478 5.877004 4.951739 5.671660 37 H 8.625735 6.564928 6.820658 6.312885 7.046770 38 H 10.104144 8.352753 8.556437 8.275301 8.863557 39 H 8.646157 7.296866 6.939011 7.074725 7.214805 40 H 6.869376 5.155176 4.627050 4.613647 4.791236 41 H 4.047390 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944581 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529472 7.903283 11.853602 8.745243 29 C 6.579275 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224457 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956506 7.074041 8.928451 7.173711 33 H 5.731540 7.623335 7.225602 11.307138 8.092890 34 H 2.423351 4.173124 3.158014 7.099947 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729871 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521823 8.787493 8.671942 13.627234 9.876278 44 H 3.379878 5.139679 5.008896 9.885336 6.130765 45 H 2.556635 3.927237 3.540243 8.132815 4.485812 46 H 2.766988 4.796141 4.187584 8.573772 5.083936 47 H 2.690422 4.482100 4.395359 9.435859 5.582049 48 H 3.436362 5.706850 5.403190 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077335 9.031114 7.922403 6.712254 27 C 8.698109 9.605297 9.359046 8.136743 7.052747 28 C 10.081359 10.988516 10.717454 9.472965 8.413601 29 C 10.846727 11.853563 11.708561 10.518375 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131653 31 C 8.978968 10.109966 10.189791 9.146840 7.884967 32 H 7.949478 8.401455 8.133991 7.370546 6.859991 33 H 9.105763 10.072954 10.137841 9.239501 8.180902 34 H 5.103120 5.998755 5.846269 4.729831 3.535637 35 H 6.804419 8.074363 8.403189 7.546274 6.171289 36 H 2.932189 4.252799 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662785 7.388716 6.406046 42 H 11.923792 12.919523 12.745444 11.534550 10.415748 43 H 11.065128 12.224319 12.325075 11.274992 10.012239 44 H 7.095247 8.253985 8.567306 7.791128 6.554760 45 H 5.426151 6.526784 6.825712 6.107319 4.917488 46 H 6.440693 7.428282 7.307517 6.150604 4.920030 47 H 6.779500 7.936292 8.091803 7.127108 5.814750 48 H 7.831952 8.934989 8.934999 7.822200 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174616 3.708389 4.122273 4.110039 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340700 9.143846 10.514471 11.166418 10.527516 38 H 10.055657 10.629286 12.014873 12.850656 12.390293 39 H 8.144553 8.173861 9.455361 10.592947 10.578263 40 H 5.893371 6.117206 7.455055 8.467709 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436435 5.219761 47 H 4.007321 4.726407 5.637008 5.956929 5.402375 48 H 2.666400 3.192202 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041100 4.991188 0.000000 35 H 2.835412 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761242 8.544437 5.215891 5.207856 37 H 9.150439 8.404834 9.278440 5.631462 6.818161 38 H 11.044713 9.156536 10.911009 7.022236 8.942658 39 H 9.441081 7.424499 9.518383 5.019112 8.084069 40 H 7.126768 6.495612 7.597895 2.752082 5.630502 41 H 3.369655 5.280515 4.270778 3.172618 4.523839 42 H 3.390749 7.978804 4.877119 6.933498 6.066686 43 H 2.136509 7.995337 4.120215 6.556890 4.579166 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426933 6.270694 2.645807 3.063032 47 H 4.426062 8.601741 6.839902 3.873998 2.512152 48 H 3.062205 7.887409 5.749566 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312209 0.000000 38 H 4.712199 2.456495 0.000000 39 H 6.302934 4.960195 4.306954 0.000000 40 H 4.764175 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804027 10.085845 7.324228 5.425745 42 H 11.096140 12.249467 13.921999 11.567507 9.485537 43 H 9.734758 11.177373 13.144216 11.543576 9.235697 44 H 6.030576 7.107199 9.061258 8.306261 6.113491 45 H 4.832610 5.528743 7.345058 6.678534 4.606700 46 H 5.807060 6.876306 8.453199 6.377300 4.041491 47 H 5.372210 6.965022 8.865001 7.545782 5.158438 48 H 6.702998 8.111931 9.924023 8.087201 5.702650 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557341 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658578376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2555 533. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3464 3389. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000036 0.000000702 0.000000392 2 9 0.000000325 0.000001107 0.000000666 3 9 -0.000000442 0.000000324 -0.000000125 4 8 -0.000000094 -0.000000056 -0.000000152 5 7 0.000000657 -0.000000301 0.000000454 6 7 0.000000670 -0.000000496 0.000000126 7 7 0.000001266 -0.000000540 0.000000478 8 7 -0.000000141 0.000000081 -0.000000178 9 7 -0.000000430 -0.000002050 -0.000001169 10 6 0.000000955 -0.000000720 0.000000140 11 6 0.000000850 -0.000000191 0.000000511 12 6 0.000000563 0.000000245 0.000000351 13 6 -0.000000025 0.000000337 0.000000190 14 6 -0.000000193 0.000000624 0.000000168 15 6 -0.000000676 0.000000850 -0.000000008 16 6 -0.000000157 0.000000436 0.000000177 17 6 -0.000000112 0.000000312 0.000000094 18 6 -0.000000161 -0.000000023 -0.000000118 19 6 -0.000000393 -0.000001693 -0.000001001 20 6 -0.000000167 -0.000000486 -0.000000364 21 6 -0.000000070 -0.000000654 -0.000000254 22 6 -0.000000070 -0.000001079 -0.000000521 23 6 -0.000000249 -0.000001337 -0.000000727 24 6 -0.000000445 -0.000001138 -0.000000706 25 6 -0.000000384 -0.000000707 -0.000000595 26 6 -0.000000027 0.000000519 0.000000227 27 6 -0.000000202 0.000000321 0.000000021 28 6 -0.000000314 0.000000570 0.000000041 29 6 -0.000000102 0.000000885 0.000000347 30 6 0.000000089 0.000001082 0.000000558 31 6 0.000000088 0.000000937 0.000000425 32 1 0.000001011 -0.000001152 0.000000089 33 1 0.000000886 0.000000228 0.000000571 34 1 -0.000000176 -0.000000155 -0.000000123 35 1 -0.000000027 0.000000951 0.000000400 36 1 0.000000014 0.000000294 0.000000121 37 1 0.000000133 -0.000000476 -0.000000118 38 1 0.000000013 -0.000001178 -0.000000502 39 1 -0.000000617 -0.000001321 -0.000000963 40 1 -0.000000509 -0.000000604 -0.000000567 41 1 -0.000000334 0.000000034 -0.000000162 42 1 -0.000000162 0.000001038 0.000000374 43 1 0.000000203 0.000001390 0.000000731 44 1 0.000000650 0.000000466 0.000000614 45 1 0.000000544 0.000000052 0.000000314 46 1 -0.000000790 0.000000536 -0.000000229 47 1 -0.000000790 0.000001042 -0.000000014 48 1 -0.000000694 0.000000991 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000033 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= -4.05D-11 DEPred=-1.01D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00192 0.00254 0.00307 0.00402 0.00508 Eigenvalues --- 0.00804 0.00944 0.01205 0.01438 0.01627 Eigenvalues --- 0.01798 0.01923 0.02043 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02253 0.02268 0.02298 0.02397 Eigenvalues --- 0.02485 0.02496 0.03095 0.04624 0.04641 Eigenvalues --- 0.04871 0.05114 0.05458 0.05542 0.05581 Eigenvalues --- 0.05751 0.06034 0.06579 0.06701 0.07153 Eigenvalues --- 0.07401 0.08474 0.08552 0.09881 0.12619 Eigenvalues --- 0.15037 0.15545 0.15829 0.15905 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16004 0.16016 Eigenvalues --- 0.16019 0.16110 0.16191 0.16889 0.18505 Eigenvalues --- 0.18933 0.19269 0.20761 0.22010 0.22094 Eigenvalues --- 0.22457 0.22971 0.23036 0.23372 0.23857 Eigenvalues --- 0.23970 0.24565 0.24781 0.24845 0.24974 Eigenvalues --- 0.25075 0.25127 0.25807 0.26237 0.26598 Eigenvalues --- 0.27458 0.29344 0.29486 0.29492 0.31151 Eigenvalues --- 0.32526 0.33499 0.34423 0.34475 0.34519 Eigenvalues --- 0.34579 0.34694 0.34802 0.35310 0.35352 Eigenvalues --- 0.35415 0.35443 0.35475 0.35491 0.35604 Eigenvalues --- 0.35689 0.35963 0.36076 0.36352 0.37084 Eigenvalues --- 0.39681 0.40412 0.40987 0.41820 0.42336 Eigenvalues --- 0.42868 0.44291 0.45357 0.45673 0.46529 Eigenvalues --- 0.46719 0.46822 0.47484 0.47519 0.47853 Eigenvalues --- 0.48008 0.48516 0.49062 0.50699 0.51346 Eigenvalues --- 0.52279 0.53647 0.54092 0.56075 0.59233 Eigenvalues --- 0.63669 0.67487 1.26041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.14993559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91980775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 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0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 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0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 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0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.540444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817168 2.790035 3 9 0 2.391332 9.345239 -0.041476 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110903 11.214542 5.090711 6 7 0 2.125524 10.941219 5.939061 7 7 0 2.681282 12.651149 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199791 11.972320 10 6 0 3.039741 11.827499 5.584276 11 6 0 1.459768 12.231652 4.281605 12 6 0 -0.109700 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895680 5.810243 17 6 0 -2.183648 7.277662 8.054299 18 6 0 -0.864029 7.030404 7.772166 19 6 0 2.981167 4.681842 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362889 10.063664 22 6 0 0.820029 5.787038 10.912854 23 6 0 2.016334 5.273699 10.389925 24 6 0 2.265922 5.345690 9.012286 25 6 0 1.325497 5.920949 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974630 28 6 0 1.303024 9.709455 0.659611 29 6 0 0.339173 10.493153 0.044165 30 6 0 -0.779366 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997284 11.884483 6.084743 33 1 0 0.801803 12.632160 3.523084 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070019 8.960872 37 1 0 -1.020673 6.776272 10.485667 38 1 0 0.630844 5.739759 11.979822 39 1 0 3.190882 4.948676 8.607842 40 1 0 1.514001 5.969810 7.105385 41 1 0 1.960988 8.672033 2.421736 42 1 0 0.462294 10.806135 -0.986514 43 1 0 -1.565891 11.471805 0.357049 44 1 0 -0.941705 11.087869 4.836170 45 1 0 -0.251745 10.115180 6.146550 46 1 0 -0.490044 6.497025 3.635561 47 1 0 -2.265124 6.519465 3.637551 48 1 0 -1.371475 7.427377 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852444 0.000000 6 N 5.938700 5.186195 6.195534 3.086659 1.350503 7 N 7.633025 5.326152 5.677847 4.515761 2.192192 8 N 2.556052 5.270885 7.406098 2.760510 4.384989 9 N 9.349224 12.699490 13.141439 9.011226 10.179112 10 C 7.218944 5.844677 6.183134 4.074169 2.083204 11 C 6.596123 4.018627 5.280930 3.827114 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977103 5.927558 18 C 2.543225 6.358971 8.775469 4.072176 5.347670 19 C 8.188863 11.582969 12.242062 7.976604 9.179392 20 C 3.982864 7.642705 9.471928 4.748864 6.060383 21 C 4.699270 8.734471 10.829027 6.071513 7.054134 22 C 6.073827 9.959785 11.624420 6.958448 7.964908 23 C 6.764675 10.225737 11.204115 6.763244 8.012184 24 C 6.297186 9.316362 9.898622 5.606799 7.152359 25 C 4.981853 7.997027 8.962257 4.468929 6.128799 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919653 6.823299 4.796608 3.125399 33 H 6.777014 3.412370 5.102601 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746292 11.360550 6.574122 7.303930 38 H 6.770109 10.822129 12.673216 7.979479 8.812692 39 H 7.122449 9.755102 9.735489 5.794980 7.480481 40 H 4.926403 7.377019 7.952412 3.621980 5.632816 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150764 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651708 5.471312 2.630699 5.189939 47 H 3.463535 4.388896 6.572885 3.945793 5.962632 48 H 4.611346 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194518 11.289937 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975815 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434925 3.603325 3.376464 10.049171 3.473873 13 C 3.297990 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172182 10.364935 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038613 8.044449 2.306737 7.760532 7.354306 18 C 5.252826 7.378638 1.378670 6.862467 6.560366 19 C 8.261213 10.413673 6.486658 1.163213 9.127024 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555425 8.807143 3.732662 4.832392 7.736367 22 C 7.280695 9.532489 4.877858 3.510305 8.355120 23 C 7.207142 9.422955 5.089863 2.592214 8.191088 24 C 6.385481 8.562451 4.252120 3.510837 7.373187 25 C 5.552380 7.754980 2.871219 4.833496 6.672480 26 C 4.023524 4.382583 4.427012 11.345338 4.659436 27 C 4.397582 4.502674 5.181882 11.508990 4.787744 28 C 5.483278 5.080318 6.531366 12.821912 5.635124 29 C 6.175890 5.530414 7.208053 13.915185 6.306059 30 C 5.916256 5.428603 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365997 12.571947 5.434542 32 H 2.101061 2.151171 6.370654 9.683564 1.081944 33 H 3.232408 2.149318 6.169879 12.299698 3.147119 34 H 3.262192 5.057381 1.907183 8.163212 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908761 8.932598 3.350793 7.717427 8.207879 37 H 6.922207 9.125034 4.073556 5.635898 8.125606 38 H 8.110489 10.341315 5.835951 3.493214 9.152396 39 H 6.645897 8.713654 4.891959 3.494514 7.515517 40 H 5.142877 7.242480 2.525493 5.647372 6.241328 41 H 4.189016 4.576919 4.923686 10.699238 4.595904 42 H 7.123775 6.257281 8.281066 14.916149 7.131739 43 H 6.713190 6.094336 7.452678 14.704720 6.975834 44 H 3.262785 3.955136 4.085947 10.978862 4.118085 45 H 2.525233 4.187278 2.767063 9.223664 3.752608 46 H 5.647847 6.985374 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086693 6.954837 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346680 19 C 10.394367 8.972016 8.927986 8.919926 9.263364 20 C 7.400314 5.369021 5.282776 4.933532 5.478279 21 C 8.386928 6.411910 6.528316 6.146298 6.769050 22 C 9.269076 7.492020 7.594898 7.344595 7.885183 23 C 9.275476 7.683389 7.628970 7.543356 7.934261 24 C 8.393193 6.839677 6.597866 6.599029 6.872937 25 C 7.414698 5.641187 5.342656 5.237058 5.562504 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664302 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643416 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877007 4.951738 5.671655 37 H 8.625783 6.564969 6.820681 6.312892 7.046764 38 H 10.104173 8.352780 8.556452 8.275306 8.863554 39 H 8.646087 7.296832 6.938989 7.074720 7.214818 40 H 6.869304 5.155134 4.627022 4.613641 4.791252 41 H 4.047372 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346495 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236117 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730873 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956499 7.074027 8.928410 7.173690 33 H 5.731542 7.623351 7.225605 11.307120 8.092887 34 H 2.423350 4.173124 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130781 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139694 5.008905 9.885336 6.130771 45 H 2.556636 3.927246 3.540249 8.132815 4.485817 46 H 2.766988 4.796137 4.187584 8.573779 5.083939 47 H 2.690421 4.482094 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922390 6.712240 27 C 8.698119 9.605304 9.359043 8.136728 7.052731 28 C 10.081368 10.988523 10.717451 9.472950 8.413586 29 C 10.846737 11.853571 11.708558 10.518362 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131641 31 C 8.978980 10.109975 10.189790 9.146829 7.884955 32 H 7.949486 8.401455 8.133955 7.370478 6.859927 33 H 9.105788 10.072970 10.137827 9.239460 8.180863 34 H 5.103130 5.998762 5.846267 4.729818 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534536 10.415735 43 H 11.065140 12.224329 12.325074 11.274981 10.012228 44 H 7.095273 8.254005 8.567308 7.791112 6.554743 45 H 5.426177 6.526804 6.825713 6.107301 4.917468 46 H 6.440690 7.428281 7.307523 6.150617 4.920043 47 H 6.779492 7.936287 8.091809 7.127124 5.814765 48 H 7.831951 8.934989 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197650 7.207269 33 H 3.174600 3.708361 4.122244 4.110019 3.623806 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312429 9.600721 10.033391 9.220720 37 H 8.340722 9.143865 10.514490 11.166438 10.527538 38 H 10.055671 10.629299 12.014886 12.850670 12.390308 39 H 8.144531 8.173836 9.455337 10.592924 10.578242 40 H 5.893345 6.117177 7.455029 8.467684 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463043 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041090 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761236 8.544457 5.215892 5.207856 37 H 9.150462 8.404870 9.278491 5.631481 6.818169 38 H 11.044728 9.156555 10.911041 7.022248 8.942662 39 H 9.441061 7.424401 9.518318 5.019091 8.084063 40 H 7.126745 6.495519 7.597829 2.752048 5.630495 41 H 3.369655 5.280527 4.270747 3.172617 4.523839 42 H 3.390749 7.978826 4.877100 6.933497 6.066688 43 H 2.136509 7.995355 4.120215 6.556890 4.579169 44 H 2.813193 5.156272 2.673733 3.644925 2.556439 45 H 4.109456 4.603097 3.785198 2.558547 3.022971 46 H 4.246879 7.426932 6.270678 2.645811 3.063032 47 H 4.426061 8.601739 6.839896 3.874000 2.512152 48 H 3.062202 7.887414 5.749554 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085857 7.324202 5.425714 42 H 11.096141 12.249487 13.922013 11.567484 9.485513 43 H 9.734762 11.177396 13.144232 11.543556 9.235676 44 H 6.030592 7.107244 9.061288 8.306231 6.113457 45 H 4.832621 5.528787 7.345089 6.678503 4.606660 46 H 5.807055 6.876299 8.453196 6.377318 4.041513 47 H 5.372202 6.965005 8.864990 7.545805 5.158466 48 H 6.702993 8.111928 9.924021 8.087212 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869958 5.981329 4.904941 4.824721 48 H 3.557342 5.128178 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661405486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000017 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3144 1530. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000012 0.000000728 0.000000307 2 9 0.000000312 0.000001097 0.000000676 3 9 -0.000000458 0.000000345 -0.000000133 4 8 -0.000000147 -0.000000053 -0.000000188 5 7 0.000000685 -0.000000046 0.000000238 6 7 0.000000905 -0.000000692 0.000000311 7 7 0.000000891 -0.000000577 0.000000364 8 7 -0.000000253 0.000000079 -0.000000117 9 7 -0.000000381 -0.000002086 -0.000001126 10 6 0.000000925 -0.000000791 0.000000192 11 6 0.000000994 0.000000003 0.000000474 12 6 0.000000457 0.000000064 0.000000362 13 6 0.000000088 0.000000389 0.000000124 14 6 -0.000000187 0.000000623 0.000000216 15 6 -0.000000629 0.000000808 -0.000000013 16 6 -0.000000091 0.000000480 0.000000057 17 6 -0.000000024 0.000000315 0.000000063 18 6 -0.000000147 -0.000000106 0.000000047 19 6 -0.000000543 -0.000001609 -0.000001136 20 6 -0.000000187 -0.000000470 -0.000000284 21 6 -0.000000021 -0.000000633 -0.000000325 22 6 0.000000086 -0.000001105 -0.000000593 23 6 -0.000000295 -0.000001319 -0.000000674 24 6 -0.000000509 -0.000001154 -0.000000658 25 6 -0.000000351 -0.000000782 -0.000000529 26 6 -0.000000010 0.000000536 0.000000219 27 6 -0.000000210 0.000000346 -0.000000000 28 6 -0.000000271 0.000000497 0.000000143 29 6 -0.000000109 0.000000919 0.000000300 30 6 0.000000083 0.000001101 0.000000502 31 6 0.000000111 0.000000911 0.000000515 32 1 0.000001031 -0.000001146 0.000000103 33 1 0.000000938 0.000000170 0.000000670 34 1 -0.000000195 -0.000000157 -0.000000087 35 1 -0.000000039 0.000000959 0.000000387 36 1 0.000000057 0.000000272 0.000000165 37 1 0.000000128 -0.000000416 -0.000000125 38 1 0.000000029 -0.000001146 -0.000000524 39 1 -0.000000655 -0.000001350 -0.000000959 40 1 -0.000000544 -0.000000623 -0.000000603 41 1 -0.000000348 0.000000060 -0.000000191 42 1 -0.000000159 0.000001038 0.000000364 43 1 0.000000186 0.000001394 0.000000732 44 1 0.000000652 0.000000477 0.000000550 45 1 0.000000533 0.000000068 0.000000392 46 1 -0.000000814 0.000000545 -0.000000241 47 1 -0.000000806 0.000001039 -0.000000008 48 1 -0.000000695 0.000001001 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 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 0.000000220 RMS 0.000000046 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= 3.50D-11 DEPred=-9.54D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00193 0.00265 0.00302 0.00400 0.00478 Eigenvalues --- 0.00811 0.00948 0.01222 0.01434 0.01628 Eigenvalues --- 0.01798 0.01922 0.02044 0.02068 0.02074 Eigenvalues --- 0.02128 0.02143 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02251 0.02255 0.02268 0.02298 0.02400 Eigenvalues --- 0.02485 0.02497 0.03101 0.04632 0.04642 Eigenvalues --- 0.04904 0.05116 0.05450 0.05539 0.05583 Eigenvalues --- 0.05717 0.06053 0.06613 0.06703 0.07151 Eigenvalues --- 0.07398 0.08478 0.08550 0.09899 0.12613 Eigenvalues --- 0.15018 0.15561 0.15830 0.15899 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16019 0.16110 0.16188 0.16878 0.18530 Eigenvalues --- 0.18969 0.19271 0.20766 0.22015 0.22150 Eigenvalues --- 0.22540 0.22970 0.23073 0.23362 0.23860 Eigenvalues --- 0.23968 0.24578 0.24787 0.24847 0.24974 Eigenvalues --- 0.25077 0.25126 0.25804 0.26237 0.26587 Eigenvalues --- 0.27461 0.29342 0.29461 0.29489 0.31156 Eigenvalues --- 0.32534 0.33497 0.34433 0.34478 0.34521 Eigenvalues --- 0.34593 0.34697 0.34803 0.35316 0.35360 Eigenvalues --- 0.35415 0.35443 0.35474 0.35491 0.35612 Eigenvalues --- 0.35690 0.35962 0.36073 0.36355 0.37085 Eigenvalues --- 0.39661 0.40452 0.40949 0.41805 0.42343 Eigenvalues --- 0.42892 0.44308 0.45358 0.45825 0.46549 Eigenvalues --- 0.46723 0.46822 0.47489 0.47510 0.47854 Eigenvalues --- 0.48011 0.48526 0.49112 0.50727 0.51448 Eigenvalues --- 0.52363 0.53669 0.54101 0.56060 0.59238 Eigenvalues --- 0.63638 0.67551 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.10727127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92667705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92007 D8 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03877 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00002 0.00002 2.58236 D16 0.54387 0.00000 0.00000 0.00002 0.00002 0.54389 D17 1.55453 0.00000 0.00000 0.00002 0.00002 1.55455 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59162 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63009 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13853 0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09013 -0.00000 0.00000 0.00001 0.00001 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05804 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11579 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02638 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10325 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13131 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05347 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36269 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34383 -0.00000 0.00000 -0.00001 -0.00001 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86769 0.00000 0.00000 -0.00001 -0.00001 -2.86769 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86930 -0.00000 0.00000 -0.00004 -0.00004 2.86926 D74 -0.27337 -0.00000 0.00000 -0.00004 -0.00004 -0.27342 D75 -0.28804 -0.00000 0.00000 -0.00004 -0.00004 -0.28808 D76 2.85247 -0.00000 0.00000 -0.00004 -0.00004 2.85243 D77 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13056 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.827131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979478 6.699242 2 9 0 -1.993318 10.817159 2.790034 3 9 0 2.391346 9.345254 -0.041470 4 8 0 1.083786 8.428252 4.480560 5 7 0 1.110892 11.214550 5.090710 6 7 0 2.125526 10.941226 5.939044 7 7 0 2.681246 12.651186 4.565571 8 7 0 -0.489324 7.380094 6.492304 9 7 0 3.766271 4.199767 11.972319 10 6 0 3.039728 11.827523 5.584264 11 6 0 1.459735 12.231678 4.281618 12 6 0 -0.109702 10.439038 5.114165 13 6 0 -0.053190 9.196320 4.182570 14 6 0 -1.352521 8.344507 4.379675 15 6 0 -1.369730 7.119381 3.455920 16 6 0 -1.475303 7.895673 5.810240 17 6 0 -2.183642 7.277670 8.054300 18 6 0 -0.864026 7.030403 7.772166 19 6 0 2.981157 4.681822 11.262191 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110553 6.362938 10.063670 22 6 0 0.820050 5.787081 10.912861 23 6 0 2.016328 5.273685 10.389925 24 6 0 2.265892 5.345626 9.012278 25 6 0 1.325471 5.920891 8.171937 26 6 0 0.071831 9.645959 2.730735 27 6 0 1.188365 9.284807 1.974633 28 6 0 1.303034 9.709464 0.659616 29 6 0 0.339180 10.493158 0.044168 30 6 0 -0.779362 10.860556 0.785696 31 6 0 -0.891910 10.436113 2.099971 32 1 0 3.997276 11.884512 6.084720 33 1 0 0.801755 12.632190 3.523111 34 1 0 0.898484 7.980575 5.330079 35 1 0 -2.210872 8.979430 4.143981 36 1 0 -2.733836 7.070032 8.960875 37 1 0 -1.020626 6.776367 10.485676 38 1 0 0.630884 5.739843 11.979833 39 1 0 3.190832 4.948569 8.607830 40 1 0 1.513956 5.969714 7.105372 41 1 0 1.961000 8.672042 2.421740 42 1 0 0.462303 10.806143 -0.986510 43 1 0 -1.565889 11.471801 0.357050 44 1 0 -0.941714 11.087857 4.836175 45 1 0 -0.251743 10.115172 6.146552 46 1 0 -0.490028 6.497018 3.635564 47 1 0 -2.265107 6.519453 3.637545 48 1 0 -1.371455 7.427367 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927416 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795765 0.000000 5 N 5.447001 3.884218 5.610090 2.852450 0.000000 6 N 5.938698 5.186187 6.195509 3.086654 1.350503 7 N 7.633011 5.326137 5.677856 4.515781 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384998 9 N 9.349222 12.699492 13.141446 9.011230 10.179133 10 C 7.218939 5.844665 6.183117 4.074177 2.083204 11 C 6.596104 4.018614 5.280949 3.827135 1.345687 12 C 4.088684 3.015389 5.833711 2.422628 1.446312 13 C 4.036798 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715549 3.808652 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346393 9.526118 4.977102 5.927549 18 C 2.543225 6.358966 8.775471 4.072176 5.347671 19 C 8.188862 11.582970 12.242068 7.976607 9.179411 20 C 3.982864 7.642703 9.471931 4.748865 6.060389 21 C 4.699272 8.734453 10.829015 6.071498 7.054105 22 C 6.073827 9.959771 11.624411 6.958436 7.964888 23 C 6.764673 10.225737 11.204120 6.763247 8.012200 24 C 6.297183 9.316377 9.898643 5.606820 7.152411 25 C 4.981850 7.997042 8.962277 4.468952 6.128852 26 C 5.267963 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595400 4.078187 1.344839 4.035987 4.683674 29 C 7.844064 3.617362 2.352956 4.949732 5.155922 30 C 6.931790 2.343703 3.610226 4.799942 4.715031 31 C 5.611418 1.354431 4.068847 3.688101 3.682622 32 H 8.006673 6.919640 6.823273 4.796612 3.125399 33 H 6.776987 3.412356 5.102644 4.320803 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249771 35 H 2.845819 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257314 10.605958 6.040879 6.851068 37 H 4.423460 8.746258 11.360526 6.574092 7.303868 38 H 6.770111 10.822106 12.673198 7.979459 8.812652 39 H 7.122446 9.755128 9.735524 5.795015 7.480561 40 H 4.926397 7.377048 7.952449 3.622029 5.632905 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877526 4.504718 2.597788 5.994119 6.125363 43 H 7.374182 2.555516 4.510069 5.769515 5.444159 44 H 4.150740 2.316429 6.159333 3.361936 2.072204 45 H 3.497284 3.846048 6.772763 2.721188 2.044555 46 H 4.208521 4.651711 5.471320 2.630698 5.189942 47 H 3.463549 4.388897 6.572889 3.945792 5.962633 48 H 4.611354 3.467523 4.882062 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452550 6.445869 0.000000 9 N 9.194548 11.289981 7.632505 0.000000 10 C 1.321801 1.358184 5.749641 9.975860 0.000000 11 C 2.203544 1.322386 5.676604 11.356874 2.087248 12 C 2.434926 3.603324 3.376465 10.049176 3.473873 13 C 3.297985 4.422661 2.970481 10.011694 4.295826 14 C 4.612093 5.903670 2.477580 10.051326 5.733611 15 C 5.743624 6.945689 3.172178 10.364926 6.792626 16 C 4.717834 6.437468 1.305063 8.894102 5.991328 17 C 6.038616 8.044442 2.306737 7.760530 7.354307 18 C 5.252836 7.378645 1.378670 6.862466 6.560378 19 C 8.261242 10.413713 6.486657 1.163213 9.127066 20 C 5.643493 7.883099 2.462904 5.393120 6.869697 21 C 6.555403 8.807116 3.732657 4.832392 7.736346 22 C 7.280682 9.532475 4.877855 3.510305 8.355110 23 C 7.207168 9.422989 5.089862 2.592214 8.191124 24 C 6.385547 8.562531 4.252123 3.510836 7.373269 25 C 5.552446 7.755055 2.871223 4.833495 6.672559 26 C 4.023509 4.382585 4.427013 11.345341 4.659427 27 C 4.397562 4.502683 5.181885 11.508995 4.787732 28 C 5.483256 5.080323 6.531368 12.821917 5.635108 29 C 6.175869 5.530410 7.208054 13.915190 6.306040 30 C 5.916239 5.428592 6.690524 13.790193 6.208601 31 C 4.909027 4.873723 5.365997 12.571950 5.434528 32 H 2.101061 2.151171 6.370674 9.683620 1.081944 33 H 3.232408 2.149318 6.169887 12.299725 3.147119 34 H 3.262197 5.057403 1.907185 8.163214 4.410051 35 H 5.086772 6.131260 3.322082 10.947799 6.144498 36 H 6.908763 8.932586 3.350793 7.717422 8.207878 37 H 6.922152 9.124966 4.073547 5.635899 8.125546 38 H 8.110455 10.341273 5.835946 3.493214 9.152360 39 H 6.645994 8.713773 4.891965 3.494513 7.515637 40 H 5.142982 7.242597 2.525501 5.647372 6.241448 41 H 4.188997 4.576936 4.923689 10.699244 4.595897 42 H 7.123753 6.257275 8.281067 14.916154 7.131718 43 H 6.713174 6.094321 7.452677 14.704723 6.975815 44 H 3.262788 3.955131 4.085942 10.978864 4.118085 45 H 2.525239 4.187277 2.767064 9.223666 3.752611 46 H 5.647843 6.985389 2.990116 9.638202 6.683628 47 H 6.642788 7.932577 3.470412 10.546417 7.752844 48 H 6.086685 6.954843 4.179215 11.326914 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392956 1.554159 0.000000 14 C 4.798802 2.543843 1.566109 0.000000 15 C 5.901121 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522577 1.504342 2.481249 17 C 7.214535 4.789558 4.817711 3.915581 4.672538 18 C 6.681096 4.387796 4.270110 3.670762 4.346680 19 C 10.394395 8.972021 8.927988 8.919924 9.263356 20 C 7.400323 5.369018 5.282776 4.933532 5.478276 21 C 8.386897 6.411879 6.528298 6.146292 6.769054 22 C 9.269056 7.491996 7.594884 7.344590 7.885183 23 C 9.275498 7.683392 7.628972 7.543354 7.934254 24 C 8.393256 6.839706 6.597884 6.599032 6.872923 25 C 7.414759 5.641218 5.342676 5.237061 5.562491 26 C 3.319255 2.518466 1.525002 2.538023 2.997931 27 C 3.752315 3.588020 2.534615 3.622774 3.664305 28 C 4.416448 4.729811 3.809707 4.770107 4.655268 29 C 4.715302 5.090117 4.354551 5.125932 5.093408 30 C 4.372070 4.400201 3.851722 4.424443 4.634115 31 C 3.676122 3.114037 2.564714 3.127943 3.614917 32 H 3.132222 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601530 4.874304 5.925447 34 H 4.414312 2.665914 1.923667 2.470372 3.065766 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131671 5.747474 5.877003 4.951739 5.671662 37 H 8.625714 6.564912 6.820649 6.312881 7.046772 38 H 10.104130 8.352742 8.556430 8.275299 8.863559 39 H 8.646184 7.296881 6.939020 7.074726 7.214799 40 H 6.869404 5.155194 4.627062 4.613649 4.791229 41 H 4.047396 3.828738 2.726234 3.862669 3.817597 42 H 5.547990 6.138420 5.438442 6.176502 6.056711 43 H 5.013386 5.081065 4.701136 5.099706 5.346498 44 H 2.717134 1.091095 2.189655 2.811250 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091410 4.227343 2.788597 2.170440 1.092467 47 H 6.849729 4.710554 3.515002 2.171264 1.092978 48 H 5.882965 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028531 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452348 2.424897 23 C 6.327703 5.206807 4.270264 1.429001 2.800907 24 C 5.545479 4.944580 3.764670 2.452416 2.425327 25 C 4.161937 3.764115 2.486912 3.718367 1.402650 26 C 3.865291 6.247904 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529472 7.903283 11.853602 8.745244 29 C 6.579275 8.992565 8.553381 12.907196 9.546559 30 C 5.875449 8.224456 7.967935 12.730875 9.097428 31 C 4.534344 6.862825 6.616149 11.491683 7.770010 32 H 6.777558 7.956506 7.074044 8.928462 7.173717 33 H 5.731539 7.623330 7.225601 11.307143 8.092891 34 H 2.423351 4.173123 3.158014 7.099947 3.772027 35 H 2.119436 4.264661 4.333177 9.802832 5.702965 36 H 3.491718 1.080604 2.216030 6.607627 2.940739 37 H 4.829004 2.741441 2.729871 4.583051 2.163400 38 H 6.866404 5.069149 4.648093 2.675481 3.408060 39 H 6.187468 5.883543 4.634031 2.675957 3.408617 40 H 3.784489 4.035275 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643360 10.059195 9.629629 13.924173 10.616586 43 H 6.521823 8.787492 8.671941 13.627235 9.876278 44 H 3.379875 5.139673 5.008893 9.885336 6.130763 45 H 2.556635 3.927233 3.540241 8.132815 4.485811 46 H 2.766988 4.796142 4.187583 8.573768 5.083934 47 H 2.690423 4.482104 4.395359 9.435857 5.582049 48 H 3.436362 5.706852 5.403190 10.241504 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036381 9.077331 9.031114 7.922408 6.712259 27 C 8.698105 9.605293 9.359047 8.136748 7.052752 28 C 10.081355 10.988512 10.717455 9.472970 8.413606 29 C 10.846723 11.853560 11.708561 10.518380 9.377581 30 C 10.332312 11.439306 11.457321 10.361693 9.131657 31 C 8.978963 10.109962 10.189791 9.146845 7.884972 32 H 7.949471 8.401451 8.134001 7.370571 6.860014 33 H 9.105753 10.072946 10.137845 9.239517 8.180917 34 H 5.103116 5.998751 5.846269 4.729837 3.535643 35 H 6.804417 8.074362 8.403189 7.546276 6.171290 36 H 2.932192 4.252800 5.275708 5.288998 4.291960 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247569 9.040127 8.662786 7.388721 6.406052 42 H 11.923788 12.919520 12.745444 11.534555 10.415752 43 H 11.065123 12.224315 12.325075 11.274996 10.012244 44 H 7.095237 8.253977 8.567306 7.791136 6.554768 45 H 5.426141 6.526776 6.825712 6.107327 4.917498 46 H 6.440693 7.428282 7.307513 6.150598 4.920025 47 H 6.779504 7.936295 8.091801 7.127102 5.814743 48 H 7.831953 8.934988 8.934997 7.822196 6.539982 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616161 6.435956 7.197624 7.207247 33 H 3.174622 3.708398 4.122282 4.110045 3.623818 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302179 8.312429 9.600721 10.033389 9.220715 37 H 8.340691 9.143838 10.514463 11.166410 10.527508 38 H 10.055650 10.629280 12.014866 12.850650 12.390286 39 H 8.144562 8.173870 9.455370 10.592955 10.578271 40 H 5.893382 6.117216 7.455065 8.467718 8.313720 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324188 3.653418 4.731928 5.436437 5.219762 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666401 3.192202 3.926326 4.232115 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471494 0.000000 33 H 3.117143 4.163198 0.000000 34 H 4.434950 5.041104 4.991193 0.000000 35 H 2.835412 7.123698 4.775359 3.474570 0.000000 36 H 7.860992 8.761241 8.544430 5.215891 5.207856 37 H 9.150430 8.404814 9.278419 5.631455 6.818158 38 H 11.044706 9.156523 10.910994 7.022231 8.942656 39 H 9.441089 7.424537 9.518408 5.019121 8.084071 40 H 7.126777 6.495648 7.597921 2.752096 5.630504 41 H 3.369655 5.280512 4.270788 3.172618 4.523839 42 H 3.390749 7.978798 4.877125 6.933497 6.066686 43 H 2.136509 7.995332 4.120216 6.556890 4.579166 44 H 2.813195 5.156272 2.673722 3.644924 2.556435 45 H 4.109457 4.603102 3.785192 2.558546 3.022977 46 H 4.246884 7.426934 6.270700 2.645805 3.063032 47 H 4.426062 8.601742 6.839904 3.873997 2.512151 48 H 3.062206 7.887408 5.749570 3.741657 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712202 2.456496 0.000000 39 H 6.302931 4.960195 4.306954 0.000000 40 H 4.764171 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804019 10.085839 7.324238 5.425757 42 H 11.096139 12.249458 13.921992 11.567515 9.485546 43 H 9.734756 11.177365 13.144209 11.543584 9.235705 44 H 6.030570 7.107182 9.061246 8.306274 6.113506 45 H 4.832606 5.528725 7.345046 6.678548 4.606718 46 H 5.807062 6.876308 8.453200 6.377292 4.041481 47 H 5.372214 6.965029 8.865005 7.545773 5.158426 48 H 6.703000 8.111933 9.924023 8.087195 5.702644 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494515 6.390544 6.054304 4.766686 4.410542 47 H 4.896101 6.869961 5.981330 4.904936 4.824722 48 H 3.557341 5.128182 4.538688 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657908286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000020 0.000000697 0.000000409 2 9 0.000000358 0.000001090 0.000000648 3 9 -0.000000415 0.000000316 -0.000000146 4 8 -0.000000087 -0.000000061 -0.000000205 5 7 0.000000752 -0.000000228 0.000000476 6 7 0.000000604 -0.000000474 0.000000116 7 7 0.000001275 -0.000000461 0.000000348 8 7 -0.000000173 0.000000078 -0.000000131 9 7 -0.000000442 -0.000002052 -0.000001179 10 6 0.000000913 -0.000000837 0.000000222 11 6 0.000000726 -0.000000283 0.000000540 12 6 0.000000641 0.000000238 0.000000318 13 6 -0.000000015 0.000000407 0.000000188 14 6 -0.000000190 0.000000550 0.000000146 15 6 -0.000000688 0.000000870 -0.000000004 16 6 -0.000000165 0.000000445 0.000000207 17 6 -0.000000049 0.000000339 0.000000047 18 6 -0.000000110 -0.000000063 -0.000000092 19 6 -0.000000256 -0.000001757 -0.000000882 20 6 -0.000000186 -0.000000459 -0.000000428 21 6 -0.000000067 -0.000000652 -0.000000297 22 6 -0.000000166 -0.000001030 -0.000000498 23 6 -0.000000280 -0.000001326 -0.000000745 24 6 -0.000000461 -0.000001109 -0.000000828 25 6 -0.000000418 -0.000000685 -0.000000582 26 6 -0.000000003 0.000000497 0.000000217 27 6 -0.000000203 0.000000311 0.000000041 28 6 -0.000000356 0.000000582 0.000000057 29 6 -0.000000079 0.000000880 0.000000326 30 6 0.000000074 0.000001080 0.000000598 31 6 0.000000045 0.000000964 0.000000422 32 1 0.000001050 -0.000001137 0.000000104 33 1 0.000000922 0.000000240 0.000000593 34 1 -0.000000192 -0.000000170 -0.000000065 35 1 -0.000000023 0.000000971 0.000000401 36 1 -0.000000007 0.000000286 0.000000133 37 1 0.000000130 -0.000000496 -0.000000111 38 1 0.000000009 -0.000001192 -0.000000493 39 1 -0.000000602 -0.000001320 -0.000000959 40 1 -0.000000497 -0.000000607 -0.000000546 41 1 -0.000000349 0.000000040 -0.000000159 42 1 -0.000000163 0.000001040 0.000000370 43 1 0.000000201 0.000001392 0.000000725 44 1 0.000000655 0.000000462 0.000000628 45 1 0.000000535 0.000000063 0.000000304 46 1 -0.000000787 0.000000544 -0.000000227 47 1 -0.000000790 0.000001033 -0.000000021 48 1 -0.000000694 0.000000986 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000044 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= -1.00D-11 DEPred=-1.83D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00193 0.00253 0.00307 0.00403 0.00510 Eigenvalues --- 0.00804 0.00944 0.01201 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02268 0.02298 0.02397 Eigenvalues --- 0.02485 0.02497 0.03093 0.04621 0.04641 Eigenvalues --- 0.04859 0.05113 0.05460 0.05543 0.05581 Eigenvalues --- 0.05751 0.06037 0.06585 0.06700 0.07157 Eigenvalues --- 0.07398 0.08474 0.08551 0.09879 0.12618 Eigenvalues --- 0.15044 0.15544 0.15824 0.15906 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16111 0.16193 0.16898 0.18510 Eigenvalues --- 0.18935 0.19266 0.20753 0.22010 0.22088 Eigenvalues --- 0.22468 0.22971 0.23041 0.23374 0.23857 Eigenvalues --- 0.23970 0.24561 0.24782 0.24846 0.24975 Eigenvalues --- 0.25075 0.25129 0.25808 0.26231 0.26598 Eigenvalues --- 0.27465 0.29349 0.29469 0.29495 0.31158 Eigenvalues --- 0.32528 0.33509 0.34405 0.34467 0.34518 Eigenvalues --- 0.34571 0.34691 0.34801 0.35311 0.35353 Eigenvalues --- 0.35414 0.35441 0.35475 0.35491 0.35605 Eigenvalues --- 0.35689 0.35962 0.36067 0.36338 0.37096 Eigenvalues --- 0.39656 0.40415 0.40976 0.41816 0.42335 Eigenvalues --- 0.42867 0.44287 0.45359 0.45658 0.46529 Eigenvalues --- 0.46729 0.46823 0.47489 0.47523 0.47849 Eigenvalues --- 0.48010 0.48553 0.49041 0.50730 0.51352 Eigenvalues --- 0.52275 0.53660 0.54090 0.56087 0.59235 Eigenvalues --- 0.63658 0.67402 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.37724845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92746804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.003762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979473 6.699243 2 9 0 -1.993319 10.817168 2.790035 3 9 0 2.391332 9.345238 -0.041477 4 8 0 1.083779 8.428253 4.480559 5 7 0 1.110903 11.214542 5.090711 6 7 0 2.125523 10.941220 5.939063 7 7 0 2.681283 12.651147 4.565566 8 7 0 -0.489327 7.380104 6.492308 9 7 0 3.766284 4.199792 11.972320 10 6 0 3.039741 11.827499 5.584278 11 6 0 1.459770 12.231651 4.281604 12 6 0 -0.109700 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119390 3.455923 16 6 0 -1.475308 7.895680 5.810243 17 6 0 -2.183647 7.277662 8.054299 18 6 0 -0.864029 7.030404 7.772166 19 6 0 2.981167 4.681842 11.262191 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362888 10.063664 22 6 0 0.820028 5.787037 10.912854 23 6 0 2.016334 5.273699 10.389925 24 6 0 2.265922 5.345691 9.012286 25 6 0 1.325497 5.920950 8.171944 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303023 9.709455 0.659611 29 6 0 0.339173 10.493153 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997283 11.884483 6.084746 33 1 0 0.801806 12.632158 3.523082 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210878 8.979443 4.143988 36 1 0 -2.733843 7.070020 8.960872 37 1 0 -1.020674 6.776270 10.485666 38 1 0 0.630842 5.739757 11.979821 39 1 0 3.190883 4.948679 8.607842 40 1 0 1.514002 5.969812 7.105385 41 1 0 1.960988 8.672032 2.421736 42 1 0 0.462294 10.806135 -0.986514 43 1 0 -1.565891 11.471805 0.357049 44 1 0 -0.941705 11.087870 4.836170 45 1 0 -0.251746 10.115180 6.146550 46 1 0 -0.490044 6.497025 3.635562 47 1 0 -2.265124 6.519465 3.637552 48 1 0 -1.371475 7.427377 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447013 3.884226 5.610094 2.852443 0.000000 6 N 5.938698 5.186196 6.195536 3.086660 1.350503 7 N 7.633025 5.326152 5.677847 4.515760 2.192192 8 N 2.556052 5.270885 7.406098 2.760510 4.384989 9 N 9.349224 12.699490 13.141439 9.011226 10.179112 10 C 7.218943 5.844678 6.183136 4.074169 2.083204 11 C 6.596123 4.018627 5.280929 3.827112 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268613 17 C 1.714637 6.346401 9.526116 4.977103 5.927558 18 C 2.543225 6.358971 8.775469 4.072176 5.347670 19 C 8.188863 11.582969 12.242062 7.976604 9.179391 20 C 3.982864 7.642706 9.471928 4.748864 6.060382 21 C 4.699270 8.734472 10.829027 6.071514 7.054135 22 C 6.073827 9.959786 11.624420 6.958449 7.964909 23 C 6.764675 10.225737 11.204115 6.763245 8.012184 24 C 6.297186 9.316362 9.898622 5.606799 7.152358 25 C 4.981853 7.997027 8.962256 4.468928 6.128798 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006672 6.919653 6.823302 4.796608 3.125399 33 H 6.777015 3.412370 5.102598 4.320775 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249760 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746293 11.360551 6.574123 7.303932 38 H 6.770109 10.822130 12.673217 7.979480 8.812693 39 H 7.122449 9.755101 9.735488 5.794980 7.480479 40 H 4.926403 7.377019 7.952411 3.621979 5.632814 41 H 6.561006 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555517 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846044 6.772764 2.721191 2.044554 46 H 4.208513 4.651708 5.471312 2.630700 5.189939 47 H 3.463535 4.388896 6.572885 3.945793 5.962632 48 H 4.611346 3.467519 4.882060 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194517 11.289936 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975814 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434925 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172182 10.364935 6.792625 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038612 8.044449 2.306737 7.760532 7.354305 18 C 5.252825 7.378637 1.378670 6.862467 6.560365 19 C 8.261213 10.413671 6.486658 1.163213 9.127022 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555425 8.807143 3.732662 4.832392 7.736367 22 C 7.280695 9.532489 4.877859 3.510305 8.355120 23 C 7.207142 9.422954 5.089863 2.592214 8.191086 24 C 6.385480 8.562449 4.252120 3.510837 7.373185 25 C 5.552379 7.754978 2.871219 4.833496 6.672478 26 C 4.023525 4.382584 4.427012 11.345338 4.659437 27 C 4.397583 4.502674 5.181882 11.508990 4.787745 28 C 5.483280 5.080319 6.531366 12.821912 5.635126 29 C 6.175892 5.530415 7.208053 13.915185 6.306061 30 C 5.916257 5.428604 6.690524 13.790189 6.208620 31 C 4.909042 4.873732 5.365997 12.571947 5.434543 32 H 2.101061 2.151171 6.370653 9.683562 1.081944 33 H 3.232408 2.149318 6.169878 12.299697 3.147119 34 H 3.262192 5.057380 1.907183 8.163212 4.410036 35 H 5.086770 6.131263 3.322081 10.947799 6.144498 36 H 6.908759 8.932598 3.350793 7.717427 8.207878 37 H 6.922208 9.125035 4.073556 5.635898 8.125607 38 H 8.110490 10.341316 5.835951 3.493214 9.152396 39 H 6.645895 8.713651 4.891959 3.494514 7.515514 40 H 5.142875 7.242477 2.525493 5.647371 6.241325 41 H 4.189018 4.576919 4.923685 10.699238 4.595906 42 H 7.123777 6.257282 8.281066 14.916149 7.131741 43 H 6.713191 6.094338 7.452678 14.704720 6.975836 44 H 3.262785 3.955137 4.085948 10.978862 4.118085 45 H 2.525232 4.187278 2.767063 9.223664 3.752608 46 H 5.647847 6.985374 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752841 48 H 6.086694 6.954837 4.179219 11.326923 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214549 4.789572 4.817715 3.915581 4.672532 18 C 6.681095 4.387804 4.270113 3.670762 4.346680 19 C 10.394366 8.972017 8.927986 8.919926 9.263364 20 C 7.400313 5.369021 5.282777 4.933532 5.478278 21 C 8.386929 6.411911 6.528316 6.146298 6.769050 22 C 9.269077 7.492021 7.594898 7.344595 7.885182 23 C 9.275475 7.683390 7.628971 7.543356 7.934261 24 C 8.393192 6.839677 6.597865 6.599029 6.872937 25 C 7.414696 5.641187 5.342656 5.237058 5.562504 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752296 3.588021 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601515 4.874299 5.925433 34 H 4.414291 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747489 5.877007 4.951738 5.671655 37 H 8.625785 6.564971 6.820682 6.312893 7.046764 38 H 10.104175 8.352782 8.556453 8.275306 8.863554 39 H 8.646084 7.296831 6.938989 7.074720 7.214818 40 H 6.869301 5.155133 4.627021 4.613641 4.791253 41 H 4.047371 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346495 44 H 2.717141 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236117 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730873 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777548 7.956497 7.074025 8.928408 7.173688 33 H 5.731543 7.623352 7.225606 11.307120 8.092887 34 H 2.423350 4.173124 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130781 6.269192 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876280 44 H 3.379886 5.139695 5.008906 9.885336 6.130772 45 H 2.556636 3.927246 3.540250 8.132815 4.485817 46 H 2.766988 4.796137 4.187584 8.573779 5.083938 47 H 2.690421 4.482093 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077345 9.031112 7.922390 6.712240 27 C 8.698119 9.605305 9.359043 8.136728 7.052731 28 C 10.081368 10.988523 10.717451 9.472950 8.413586 29 C 10.846738 11.853572 11.708558 10.518361 9.377563 30 C 10.332329 11.439319 11.457320 10.361676 9.131640 31 C 8.978981 10.109976 10.189790 9.146829 7.884955 32 H 7.949486 8.401454 8.133953 7.370475 6.859925 33 H 9.105789 10.072971 10.137827 9.239459 8.180861 34 H 5.103130 5.998763 5.846267 4.729818 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388699 6.406029 42 H 11.923802 12.919531 12.745441 11.534536 10.415734 43 H 11.065141 12.224329 12.325075 11.274981 10.012228 44 H 7.095274 8.254007 8.567309 7.791112 6.554743 45 H 5.426178 6.526805 6.825714 6.107301 4.917468 46 H 6.440690 7.428281 7.307523 6.150617 4.920043 47 H 6.779491 7.936286 8.091809 7.127124 5.814766 48 H 7.831951 8.934989 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616181 6.435983 7.197652 7.207271 33 H 3.174598 3.708359 4.122242 4.110017 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312429 9.600721 10.033391 9.220720 37 H 8.340723 9.143866 10.514491 11.166439 10.527539 38 H 10.055672 10.629300 12.014886 12.850671 12.390309 39 H 8.144530 8.173836 9.455336 10.592923 10.578241 40 H 5.893344 6.117176 7.455028 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060096 45 H 3.463043 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192201 3.926324 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041090 4.991170 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761234 8.544458 5.215892 5.207856 37 H 9.150463 8.404870 9.278494 5.631481 6.818170 38 H 11.044729 9.156555 10.911043 7.022249 8.942663 39 H 9.441060 7.424398 9.518316 5.019091 8.084063 40 H 7.126744 6.495516 7.597827 2.752047 5.630495 41 H 3.369655 5.280529 4.270745 3.172617 4.523839 42 H 3.390749 7.978829 4.877098 6.933497 6.066688 43 H 2.136509 7.995356 4.120215 6.556890 4.579169 44 H 2.813193 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022971 46 H 4.246879 7.426932 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839896 3.874000 2.512152 48 H 3.062202 7.887415 5.749553 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324201 5.425713 42 H 11.096141 12.249487 13.922013 11.567484 9.485512 43 H 9.734763 11.177397 13.144232 11.543555 9.235676 44 H 6.030593 7.107246 9.061290 8.306231 6.113456 45 H 4.832621 5.528789 7.345090 6.678502 4.606659 46 H 5.807055 6.876299 8.453195 6.377318 4.041513 47 H 5.372202 6.965004 8.864989 7.545805 5.158467 48 H 6.702993 8.111928 9.924021 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869959 5.981329 4.904941 4.824721 48 H 3.557341 5.128178 4.538683 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661561764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000079 0.000000727 0.000000302 2 9 0.000000310 0.000001098 0.000000672 3 9 -0.000000457 0.000000345 -0.000000139 4 8 -0.000000159 -0.000000055 -0.000000216 5 7 0.000000733 0.000000005 0.000000229 6 7 0.000000901 -0.000000671 0.000000281 7 7 0.000000861 -0.000000487 0.000000237 8 7 -0.000000333 0.000000075 -0.000000079 9 7 -0.000000439 -0.000002051 -0.000001180 10 6 0.000000881 -0.000000923 0.000000311 11 6 0.000000969 -0.000000060 0.000000527 12 6 0.000000488 0.000000032 0.000000364 13 6 0.000000126 0.000000454 0.000000126 14 6 -0.000000207 0.000000606 0.000000207 15 6 -0.000000608 0.000000806 -0.000000007 16 6 0.000000015 0.000000458 0.000000072 17 6 0.000000013 0.000000313 0.000000073 18 6 -0.000000108 -0.000000102 -0.000000000 19 6 -0.000000327 -0.000001744 -0.000000943 20 6 -0.000000208 -0.000000464 -0.000000273 21 6 -0.000000011 -0.000000629 -0.000000388 22 6 0.000000012 -0.000001073 -0.000000572 23 6 -0.000000409 -0.000001249 -0.000000752 24 6 -0.000000514 -0.000001134 -0.000000778 25 6 -0.000000380 -0.000000776 -0.000000503 26 6 -0.000000005 0.000000526 0.000000238 27 6 -0.000000206 0.000000344 -0.000000005 28 6 -0.000000276 0.000000488 0.000000159 29 6 -0.000000110 0.000000926 0.000000292 30 6 0.000000084 0.000001101 0.000000495 31 6 0.000000104 0.000000914 0.000000517 32 1 0.000001048 -0.000001126 0.000000097 33 1 0.000000956 0.000000172 0.000000673 34 1 -0.000000195 -0.000000165 -0.000000064 35 1 -0.000000049 0.000000963 0.000000385 36 1 0.000000059 0.000000266 0.000000172 37 1 0.000000126 -0.000000426 -0.000000120 38 1 0.000000038 -0.000001169 -0.000000504 39 1 -0.000000627 -0.000001349 -0.000000941 40 1 -0.000000536 -0.000000614 -0.000000597 41 1 -0.000000348 0.000000061 -0.000000194 42 1 -0.000000158 0.000001035 0.000000367 43 1 0.000000186 0.000001394 0.000000734 44 1 0.000000647 0.000000483 0.000000538 45 1 0.000000526 0.000000078 0.000000391 46 1 -0.000000822 0.000000551 -0.000000243 47 1 -0.000000815 0.000001036 -0.000000006 48 1 -0.000000697 0.000001006 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 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 0.000000198 RMS 0.000000038 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= 4.09D-12 DEPred=-2.00D-11 R=-2.04D-01 Trust test=-2.04D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00260 0.00304 0.00402 0.00488 Eigenvalues --- 0.00810 0.00947 0.01213 0.01436 0.01628 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02268 0.02298 0.02399 Eigenvalues --- 0.02485 0.02497 0.03097 0.04627 0.04642 Eigenvalues --- 0.04902 0.05116 0.05455 0.05540 0.05582 Eigenvalues --- 0.05726 0.06044 0.06606 0.06701 0.07161 Eigenvalues --- 0.07392 0.08479 0.08554 0.09890 0.12617 Eigenvalues --- 0.15034 0.15561 0.15828 0.15904 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16110 0.16189 0.16882 0.18522 Eigenvalues --- 0.18964 0.19267 0.20778 0.22014 0.22137 Eigenvalues --- 0.22515 0.22971 0.23066 0.23367 0.23860 Eigenvalues --- 0.23969 0.24569 0.24786 0.24849 0.24972 Eigenvalues --- 0.25078 0.25128 0.25806 0.26228 0.26600 Eigenvalues --- 0.27466 0.29347 0.29467 0.29484 0.31156 Eigenvalues --- 0.32526 0.33497 0.34424 0.34469 0.34519 Eigenvalues --- 0.34577 0.34694 0.34803 0.35316 0.35362 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35614 Eigenvalues --- 0.35691 0.35962 0.36063 0.36338 0.37098 Eigenvalues --- 0.39649 0.40433 0.40983 0.41811 0.42340 Eigenvalues --- 0.42884 0.44301 0.45359 0.45769 0.46538 Eigenvalues --- 0.46733 0.46822 0.47489 0.47522 0.47860 Eigenvalues --- 0.48015 0.48544 0.49065 0.50751 0.51428 Eigenvalues --- 0.52338 0.53680 0.54102 0.56066 0.59241 Eigenvalues --- 0.63638 0.67448 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.29370900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96965196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 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0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.444257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939047 7 7 0 2.681257 12.651175 4.565567 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766275 4.199775 11.972320 10 6 0 3.039733 11.827515 5.584265 11 6 0 1.459744 12.231670 4.281614 12 6 0 -0.109701 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369735 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110562 6.362921 10.063668 22 6 0 0.820042 5.787066 10.912859 23 6 0 2.016329 5.273690 10.389925 24 6 0 2.265902 5.345648 9.012282 25 6 0 1.325480 5.920910 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303031 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997281 11.884502 6.084723 33 1 0 0.801768 12.632182 3.523104 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979434 4.143983 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020643 6.776334 10.485673 38 1 0 0.630869 5.739814 11.979829 39 1 0 3.190849 4.948605 8.607835 40 1 0 1.513972 5.969747 7.105377 41 1 0 1.960996 8.672039 2.421738 42 1 0 0.462299 10.806141 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836174 45 1 0 -0.251742 10.115174 6.146552 46 1 0 -0.490033 6.497021 3.635562 47 1 0 -2.265113 6.519457 3.637547 48 1 0 -1.371462 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447006 3.884220 5.610091 2.852449 0.000000 6 N 5.938701 5.186189 6.195515 3.086656 1.350503 7 N 7.633017 5.326140 5.677853 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141445 9.011229 10.179127 10 C 7.218943 5.844668 6.183120 4.074175 2.083204 11 C 6.596110 4.018617 5.280945 3.827130 1.345686 12 C 4.088689 3.015389 5.833711 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715546 3.808651 5.597493 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346395 9.526118 4.977103 5.927553 18 C 2.543225 6.358967 8.775470 4.072176 5.347671 19 C 8.188862 11.582969 12.242067 7.976606 9.179405 20 C 3.982864 7.642703 9.471930 4.748865 6.060388 21 C 4.699271 8.734459 10.829020 6.071503 7.054115 22 C 6.073827 9.959775 11.624415 6.958440 7.964895 23 C 6.764674 10.225737 11.204119 6.763246 8.012196 24 C 6.297184 9.316371 9.898637 5.606813 7.152394 25 C 4.981851 7.997037 8.962271 4.468944 6.128835 26 C 5.267964 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931792 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006676 6.919643 6.823278 4.796611 3.125399 33 H 6.776995 3.412359 5.102634 4.320797 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851073 37 H 4.423459 8.746269 11.360535 6.574103 7.303890 38 H 6.770110 10.822114 12.673205 7.979466 8.812667 39 H 7.122447 9.755119 9.735513 5.795003 7.480535 40 H 4.926399 7.377038 7.952437 3.622012 5.632875 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150748 2.316429 6.159332 3.361936 2.072204 45 H 3.497289 3.846047 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463544 4.388897 6.572887 3.945792 5.962633 48 H 4.611351 3.467521 4.882061 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289969 7.632505 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612092 5.903669 2.477581 10.051326 5.733610 15 C 5.743625 6.945686 3.172180 10.364930 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038617 8.044446 2.306737 7.760530 7.354309 18 C 5.252835 7.378644 1.378670 6.862466 6.560376 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643489 7.883095 2.462904 5.393121 6.869692 21 C 6.555413 8.807127 3.732658 4.832392 7.736356 22 C 7.280688 9.532482 4.877856 3.510305 8.355116 23 C 7.207161 9.422980 5.089862 2.592214 8.191115 24 C 6.385525 8.562506 4.252122 3.510836 7.373243 25 C 5.552425 7.755031 2.871222 4.833495 6.672534 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502680 5.181884 11.508994 4.787734 28 C 5.483261 5.080321 6.531368 12.821916 5.635111 29 C 6.175874 5.530410 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370669 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163213 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932592 3.350793 7.717423 8.207882 37 H 6.922174 9.124991 4.073550 5.635899 8.125570 38 H 8.110469 10.341290 5.835947 3.493214 9.152376 39 H 6.645961 8.713735 4.891963 3.494513 7.515598 40 H 5.142947 7.242559 2.525499 5.647372 6.241409 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123759 6.257276 8.281067 14.916153 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223664 3.752611 46 H 5.647843 6.985385 2.990118 9.638206 6.683626 47 H 6.642788 7.932575 3.470413 10.546421 7.752843 48 H 6.086687 6.954841 4.179216 11.326917 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789563 4.817712 3.915581 4.672535 18 C 6.681096 4.387799 4.270111 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263359 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386908 6.411889 6.528304 6.146294 6.769053 22 C 9.269064 7.492004 7.594889 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934257 24 C 8.393236 6.839696 6.597877 6.599031 6.872928 25 C 7.414739 5.641207 5.342669 5.237060 5.562496 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664304 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090118 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131678 5.747479 5.877005 4.951738 5.671659 37 H 8.625738 6.564931 6.820660 6.312885 7.046769 38 H 10.104146 8.352755 8.556438 8.275302 8.863557 39 H 8.646152 7.296864 6.939009 7.074724 7.214806 40 H 6.869372 5.155173 4.627048 4.613647 4.791238 41 H 4.047390 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777556 7.956507 7.074041 8.928449 7.173711 33 H 5.731540 7.623336 7.225602 11.307137 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675957 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139680 5.008896 9.885335 6.130765 45 H 2.556636 3.927238 3.540244 8.132814 4.485813 46 H 2.766988 4.796141 4.187584 8.573772 5.083936 47 H 2.690422 4.482100 4.395359 9.435860 5.582049 48 H 3.436362 5.706850 5.403191 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922402 6.712253 27 C 8.698110 9.605298 9.359046 8.136742 7.052746 28 C 10.081359 10.988516 10.717454 9.472964 8.413600 29 C 10.846728 11.853564 11.708560 10.518374 9.377575 30 C 10.332317 11.439310 11.457321 10.361687 9.131652 31 C 8.978969 10.109966 10.189791 9.146839 7.884966 32 H 7.949480 8.401456 8.133989 7.370542 6.859987 33 H 9.105765 10.072955 10.137840 9.239499 8.180899 34 H 5.103121 5.998755 5.846269 4.729830 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252799 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662785 7.388715 6.406045 42 H 11.923793 12.919524 12.745444 11.534549 10.415747 43 H 11.065129 12.224319 12.325075 11.274991 10.012238 44 H 7.095248 8.253986 8.567306 7.791127 6.554758 45 H 5.426153 6.526785 6.825712 6.107317 4.917487 46 H 6.440693 7.428282 7.307517 6.150605 4.920031 47 H 6.779500 7.936292 8.091804 7.127110 5.814751 48 H 7.831952 8.934989 8.935000 7.822201 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197630 7.207252 33 H 3.174616 3.708389 4.122273 4.110039 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340702 9.143848 10.514472 11.166419 10.527518 38 H 10.055657 10.629287 12.014873 12.850657 12.390294 39 H 8.144551 8.173859 9.455360 10.592945 10.578261 40 H 5.893369 6.117204 7.455053 8.467707 8.313710 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926326 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041099 4.991188 0.000000 35 H 2.835412 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761244 8.544439 5.215891 5.207856 37 H 9.150440 8.404838 9.278443 5.631464 6.818162 38 H 11.044714 9.156539 10.911010 7.022237 8.942658 39 H 9.441079 7.424493 9.518379 5.019111 8.084069 40 H 7.126766 6.495606 7.597891 2.752080 5.630501 41 H 3.369655 5.280515 4.270778 3.172618 4.523839 42 H 3.390749 7.978804 4.877119 6.933497 6.066686 43 H 2.136509 7.995337 4.120215 6.556890 4.579166 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426933 6.270694 2.645807 3.063032 47 H 4.426062 8.601741 6.839902 3.873998 2.512152 48 H 3.062204 7.887409 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804028 10.085846 7.324226 5.425743 42 H 11.096140 12.249468 13.922000 11.567506 9.485535 43 H 9.734758 11.177375 13.144217 11.543574 9.235696 44 H 6.030577 7.107202 9.061259 8.306258 6.113489 45 H 4.832612 5.528746 7.345060 6.678532 4.606697 46 H 5.807060 6.876305 8.453199 6.377302 4.041493 47 H 5.372209 6.965021 8.865000 7.545784 5.158440 48 H 6.702997 8.111931 9.924023 8.087202 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557341 5.128180 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658872198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000059 0.000000698 0.000000379 2 9 0.000000326 0.000001107 0.000000668 3 9 -0.000000445 0.000000327 -0.000000125 4 8 -0.000000100 -0.000000057 -0.000000143 5 7 0.000000621 -0.000000308 0.000000441 6 7 0.000000700 -0.000000501 0.000000147 7 7 0.000001252 -0.000000569 0.000000498 8 7 -0.000000143 0.000000089 -0.000000178 9 7 -0.000000433 -0.000002048 -0.000001173 10 6 0.000000963 -0.000000687 0.000000117 11 6 0.000000899 -0.000000153 0.000000504 12 6 0.000000538 0.000000228 0.000000353 13 6 -0.000000029 0.000000325 0.000000177 14 6 -0.000000185 0.000000635 0.000000174 15 6 -0.000000676 0.000000843 -0.000000011 16 6 -0.000000180 0.000000451 0.000000151 17 6 -0.000000098 0.000000312 0.000000103 18 6 -0.000000165 -0.000000043 -0.000000087 19 6 -0.000000319 -0.000001741 -0.000000931 20 6 -0.000000165 -0.000000488 -0.000000353 21 6 -0.000000070 -0.000000650 -0.000000279 22 6 -0.000000152 -0.000001039 -0.000000498 23 6 -0.000000264 -0.000001327 -0.000000743 24 6 -0.000000434 -0.000001133 -0.000000791 25 6 -0.000000408 -0.000000695 -0.000000593 26 6 -0.000000025 0.000000523 0.000000215 27 6 -0.000000213 0.000000327 0.000000027 28 6 -0.000000302 0.000000560 0.000000046 29 6 -0.000000103 0.000000887 0.000000341 30 6 0.000000082 0.000001086 0.000000559 31 6 0.000000097 0.000000930 0.000000437 32 1 0.000001000 -0.000001154 0.000000088 33 1 0.000000884 0.000000221 0.000000574 34 1 -0.000000175 -0.000000155 -0.000000123 35 1 -0.000000023 0.000000949 0.000000402 36 1 0.000000017 0.000000296 0.000000120 37 1 0.000000142 -0.000000479 -0.000000118 38 1 0.000000019 -0.000001182 -0.000000493 39 1 -0.000000607 -0.000001328 -0.000000960 40 1 -0.000000506 -0.000000608 -0.000000562 41 1 -0.000000336 0.000000037 -0.000000165 42 1 -0.000000162 0.000001040 0.000000370 43 1 0.000000201 0.000001392 0.000000729 44 1 0.000000652 0.000000468 0.000000612 45 1 0.000000543 0.000000048 0.000000321 46 1 -0.000000793 0.000000537 -0.000000231 47 1 -0.000000789 0.000001042 -0.000000015 48 1 -0.000000694 0.000000990 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000031 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= -3.05D-11 DEPred=-9.44D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00253 0.00307 0.00403 0.00509 Eigenvalues --- 0.00805 0.00945 0.01202 0.01440 0.01627 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02252 0.02254 0.02268 0.02298 0.02398 Eigenvalues --- 0.02485 0.02497 0.03094 0.04620 0.04643 Eigenvalues --- 0.04878 0.05115 0.05464 0.05543 0.05581 Eigenvalues --- 0.05749 0.06033 0.06585 0.06700 0.07165 Eigenvalues --- 0.07403 0.08477 0.08551 0.09882 0.12621 Eigenvalues --- 0.15052 0.15547 0.15825 0.15906 0.15956 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16110 0.16191 0.16893 0.18503 Eigenvalues --- 0.18939 0.19267 0.20781 0.22011 0.22103 Eigenvalues --- 0.22481 0.22972 0.23041 0.23377 0.23862 Eigenvalues --- 0.23971 0.24565 0.24785 0.24847 0.24973 Eigenvalues --- 0.25075 0.25130 0.25809 0.26225 0.26602 Eigenvalues --- 0.27467 0.29351 0.29465 0.29490 0.31163 Eigenvalues --- 0.32529 0.33508 0.34403 0.34466 0.34518 Eigenvalues --- 0.34570 0.34694 0.34802 0.35312 0.35353 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35604 Eigenvalues --- 0.35688 0.35963 0.36071 0.36338 0.37104 Eigenvalues --- 0.39649 0.40432 0.40987 0.41816 0.42337 Eigenvalues --- 0.42874 0.44300 0.45359 0.45683 0.46538 Eigenvalues --- 0.46722 0.46822 0.47470 0.47520 0.47854 Eigenvalues --- 0.48011 0.48560 0.49055 0.50761 0.51383 Eigenvalues --- 0.52300 0.53672 0.54093 0.56081 0.59226 Eigenvalues --- 0.63665 0.67416 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.80794628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97376531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 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0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 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0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.352330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391332 9.345239 -0.041476 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110903 11.214542 5.090711 6 7 0 2.125524 10.941219 5.939062 7 7 0 2.681282 12.651149 4.565566 8 7 0 -0.489327 7.380104 6.492307 9 7 0 3.766284 4.199791 11.972320 10 6 0 3.039741 11.827499 5.584277 11 6 0 1.459768 12.231652 4.281605 12 6 0 -0.109700 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895680 5.810243 17 6 0 -2.183648 7.277662 8.054299 18 6 0 -0.864029 7.030404 7.772166 19 6 0 2.981167 4.681842 11.262191 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362890 10.063664 22 6 0 0.820029 5.787038 10.912854 23 6 0 2.016334 5.273699 10.389925 24 6 0 2.265922 5.345690 9.012286 25 6 0 1.325496 5.920948 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709455 0.659611 29 6 0 0.339173 10.493153 0.044165 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997284 11.884484 6.084744 33 1 0 0.801804 12.632159 3.523084 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070019 8.960872 37 1 0 -1.020672 6.776273 10.485667 38 1 0 0.630844 5.739760 11.979822 39 1 0 3.190882 4.948676 8.607842 40 1 0 1.514000 5.969809 7.105385 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462294 10.806136 -0.986514 43 1 0 -1.565891 11.471805 0.357049 44 1 0 -0.941705 11.087869 4.836170 45 1 0 -0.251745 10.115180 6.146550 46 1 0 -0.490044 6.497025 3.635561 47 1 0 -2.265124 6.519465 3.637551 48 1 0 -1.371475 7.427377 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852444 0.000000 6 N 5.938699 5.186195 6.195534 3.086659 1.350503 7 N 7.633025 5.326152 5.677847 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699490 13.141439 9.011226 10.179112 10 C 7.218944 5.844677 6.183134 4.074170 2.083204 11 C 6.596123 4.018627 5.280930 3.827114 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268613 17 C 1.714637 6.346401 9.526117 4.977103 5.927558 18 C 2.543225 6.358971 8.775469 4.072176 5.347670 19 C 8.188863 11.582969 12.242062 7.976604 9.179392 20 C 3.982864 7.642705 9.471928 4.748864 6.060382 21 C 4.699270 8.734471 10.829027 6.071513 7.054134 22 C 6.073827 9.959785 11.624420 6.958448 7.964908 23 C 6.764675 10.225737 11.204115 6.763245 8.012184 24 C 6.297186 9.316362 9.898623 5.606799 7.152359 25 C 4.981853 7.997027 8.962257 4.468929 6.128800 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006673 6.919653 6.823300 4.796609 3.125399 33 H 6.777014 3.412370 5.102601 4.320776 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746292 11.360550 6.574122 7.303930 38 H 6.770109 10.822129 12.673216 7.979479 8.812692 39 H 7.122449 9.755102 9.735490 5.794981 7.480482 40 H 4.926403 7.377019 7.952412 3.621980 5.632816 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150764 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651708 5.471312 2.630699 5.189939 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194518 11.289937 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975815 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434925 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172182 10.364935 6.792625 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038612 8.044449 2.306737 7.760532 7.354306 18 C 5.252826 7.378638 1.378670 6.862467 6.560366 19 C 8.261213 10.413673 6.486658 1.163213 9.127024 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555425 8.807143 3.732662 4.832392 7.736366 22 C 7.280694 9.532489 4.877858 3.510305 8.355120 23 C 7.207142 9.422955 5.089863 2.592214 8.191088 24 C 6.385481 8.562452 4.252120 3.510837 7.373188 25 C 5.552381 7.754980 2.871219 4.833496 6.672481 26 C 4.023524 4.382584 4.427012 11.345338 4.659437 27 C 4.397582 4.502674 5.181883 11.508990 4.787744 28 C 5.483279 5.080319 6.531367 12.821912 5.635124 29 C 6.175890 5.530415 7.208053 13.915185 6.306060 30 C 5.916256 5.428603 6.690524 13.790189 6.208619 31 C 4.909041 4.873732 5.365997 12.571947 5.434542 32 H 2.101061 2.151171 6.370654 9.683564 1.081944 33 H 3.232408 2.149318 6.169879 12.299698 3.147119 34 H 3.262192 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144498 36 H 6.908760 8.932598 3.350793 7.717427 8.207879 37 H 6.922207 9.125033 4.073556 5.635898 8.125605 38 H 8.110489 10.341314 5.835951 3.493214 9.152396 39 H 6.645898 8.713655 4.891959 3.494514 7.515517 40 H 5.142877 7.242480 2.525493 5.647371 6.241328 41 H 4.189016 4.576919 4.923686 10.699238 4.595904 42 H 7.123776 6.257281 8.281066 14.916149 7.131739 43 H 6.713190 6.094337 7.452678 14.704720 6.975835 44 H 3.262785 3.955136 4.085947 10.978862 4.118085 45 H 2.525233 4.187278 2.767063 9.223664 3.752608 46 H 5.647847 6.985375 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546428 7.752842 48 H 6.086693 6.954838 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346680 19 C 10.394367 8.972016 8.927986 8.919926 9.263364 20 C 7.400313 5.369021 5.282777 4.933532 5.478279 21 C 8.386928 6.411910 6.528316 6.146298 6.769050 22 C 9.269076 7.492020 7.594898 7.344595 7.885182 23 C 9.275476 7.683389 7.628971 7.543356 7.934261 24 C 8.393193 6.839677 6.597866 6.599029 6.872937 25 C 7.414698 5.641187 5.342656 5.237058 5.562504 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414292 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877007 4.951738 5.671655 37 H 8.625783 6.564968 6.820681 6.312892 7.046764 38 H 10.104173 8.352780 8.556452 8.275306 8.863554 39 H 8.646087 7.296832 6.938989 7.074720 7.214818 40 H 6.869304 5.155135 4.627022 4.613641 4.791252 41 H 4.047372 3.828738 2.726234 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346495 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236117 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956499 7.074026 8.928410 7.173689 33 H 5.731542 7.623351 7.225605 11.307120 8.092887 34 H 2.423350 4.173124 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675481 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139694 5.008905 9.885336 6.130771 45 H 2.556636 3.927246 3.540249 8.132815 4.485817 46 H 2.766988 4.796137 4.187584 8.573779 5.083939 47 H 2.690421 4.482094 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922391 6.712240 27 C 8.698119 9.605304 9.359043 8.136729 7.052732 28 C 10.081368 10.988523 10.717451 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131641 31 C 8.978980 10.109975 10.189790 9.146829 7.884956 32 H 7.949486 8.401455 8.133955 7.370478 6.859928 33 H 9.105788 10.072970 10.137827 9.239460 8.180863 34 H 5.103130 5.998762 5.846267 4.729819 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065140 12.224328 12.325074 11.274981 10.012228 44 H 7.095273 8.254005 8.567308 7.791113 6.554744 45 H 5.426177 6.526804 6.825713 6.107301 4.917468 46 H 6.440690 7.428281 7.307523 6.150617 4.920043 47 H 6.779492 7.936287 8.091809 7.127124 5.814765 48 H 7.831952 8.934989 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197651 7.207270 33 H 3.174600 3.708361 4.122244 4.110018 3.623806 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312430 9.600721 10.033391 9.220720 37 H 8.340722 9.143865 10.514490 11.166438 10.527538 38 H 10.055671 10.629299 12.014885 12.850670 12.390308 39 H 8.144531 8.173837 9.455337 10.592924 10.578242 40 H 5.893345 6.117178 7.455029 8.467685 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463043 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041090 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761235 8.544457 5.215892 5.207856 37 H 9.150461 8.404869 9.278491 5.631481 6.818169 38 H 11.044728 9.156554 10.911041 7.022248 8.942662 39 H 9.441061 7.424402 9.518319 5.019091 8.084063 40 H 7.126745 6.495520 7.597830 2.752048 5.630495 41 H 3.369655 5.280527 4.270747 3.172617 4.523839 42 H 3.390749 7.978827 4.877100 6.933497 6.066688 43 H 2.136509 7.995355 4.120215 6.556890 4.579169 44 H 2.813193 5.156272 2.673733 3.644925 2.556439 45 H 4.109455 4.603097 3.785198 2.558547 3.022971 46 H 4.246879 7.426932 6.270678 2.645811 3.063032 47 H 4.426061 8.601740 6.839896 3.874000 2.512152 48 H 3.062202 7.887414 5.749554 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085857 7.324202 5.425714 42 H 11.096141 12.249486 13.922013 11.567485 9.485513 43 H 9.734762 11.177396 13.144232 11.543556 9.235676 44 H 6.030592 7.107244 9.061288 8.306231 6.113457 45 H 4.832620 5.528787 7.345088 6.678503 4.606660 46 H 5.807055 6.876299 8.453196 6.377317 4.041513 47 H 5.372202 6.965005 8.864990 7.545805 5.158466 48 H 6.702993 8.111928 9.924021 8.087212 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869959 5.981329 4.904941 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661373163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000016 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2997 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000057 0.000000734 0.000000318 2 9 0.000000309 0.000001100 0.000000676 3 9 -0.000000460 0.000000343 -0.000000129 4 8 -0.000000147 -0.000000053 -0.000000180 5 7 0.000000715 -0.000000031 0.000000238 6 7 0.000000884 -0.000000695 0.000000299 7 7 0.000000888 -0.000000554 0.000000340 8 7 -0.000000248 0.000000043 -0.000000046 9 7 -0.000000466 -0.000002033 -0.000001202 10 6 0.000000922 -0.000000817 0.000000218 11 6 0.000000961 -0.000000023 0.000000475 12 6 0.000000472 0.000000081 0.000000361 13 6 0.000000095 0.000000389 0.000000142 14 6 -0.000000191 0.000000624 0.000000195 15 6 -0.000000630 0.000000811 -0.000000014 16 6 -0.000000070 0.000000472 0.000000081 17 6 0.000000022 0.000000300 0.000000058 18 6 -0.000000118 -0.000000092 0.000000007 19 6 -0.000000106 -0.000001877 -0.000000744 20 6 -0.000000200 -0.000000467 -0.000000285 21 6 -0.000000039 -0.000000608 -0.000000440 22 6 -0.000000176 -0.000000992 -0.000000497 23 6 -0.000000451 -0.000001224 -0.000000817 24 6 -0.000000473 -0.000001128 -0.000000954 25 6 -0.000000456 -0.000000732 -0.000000529 26 6 -0.000000012 0.000000532 0.000000230 27 6 -0.000000200 0.000000342 -0.000000008 28 6 -0.000000276 0.000000506 0.000000131 29 6 -0.000000111 0.000000915 0.000000310 30 6 0.000000091 0.000001098 0.000000497 31 6 0.000000103 0.000000917 0.000000501 32 1 0.000001042 -0.000001146 0.000000106 33 1 0.000000943 0.000000172 0.000000673 34 1 -0.000000197 -0.000000152 -0.000000102 35 1 -0.000000045 0.000000959 0.000000386 36 1 0.000000054 0.000000276 0.000000154 37 1 0.000000152 -0.000000431 -0.000000116 38 1 0.000000057 -0.000001168 -0.000000471 39 1 -0.000000602 -0.000001376 -0.000000937 40 1 -0.000000529 -0.000000631 -0.000000575 41 1 -0.000000347 0.000000056 -0.000000187 42 1 -0.000000160 0.000001037 0.000000368 43 1 0.000000188 0.000001393 0.000000734 44 1 0.000000650 0.000000474 0.000000555 45 1 0.000000533 0.000000068 0.000000385 46 1 -0.000000811 0.000000545 -0.000000238 47 1 -0.000000808 0.000001040 -0.000000006 48 1 -0.000000695 0.000001002 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000045 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= -7.73D-12 DEPred=-8.35D-12 R= 9.26D-01 Trust test= 9.26D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00303 0.00402 0.00481 Eigenvalues --- 0.00812 0.00948 0.01218 0.01436 0.01627 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02143 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02298 0.02399 Eigenvalues --- 0.02485 0.02499 0.03099 0.04622 0.04642 Eigenvalues --- 0.04910 0.05112 0.05456 0.05538 0.05583 Eigenvalues --- 0.05718 0.06051 0.06618 0.06708 0.07161 Eigenvalues --- 0.07412 0.08480 0.08554 0.09892 0.12609 Eigenvalues --- 0.14992 0.15561 0.15831 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16019 0.16108 0.16191 0.16878 0.18524 Eigenvalues --- 0.18983 0.19266 0.20750 0.22015 0.22136 Eigenvalues --- 0.22535 0.22972 0.23064 0.23368 0.23863 Eigenvalues --- 0.23969 0.24577 0.24785 0.24847 0.24972 Eigenvalues --- 0.25078 0.25128 0.25807 0.26230 0.26596 Eigenvalues --- 0.27471 0.29357 0.29454 0.29485 0.31157 Eigenvalues --- 0.32531 0.33503 0.34426 0.34471 0.34520 Eigenvalues --- 0.34585 0.34693 0.34804 0.35317 0.35361 Eigenvalues --- 0.35415 0.35439 0.35476 0.35491 0.35615 Eigenvalues --- 0.35691 0.35963 0.36065 0.36343 0.37117 Eigenvalues --- 0.39648 0.40420 0.41078 0.41844 0.42337 Eigenvalues --- 0.42877 0.44317 0.45361 0.45667 0.46533 Eigenvalues --- 0.46724 0.46821 0.47471 0.47515 0.47854 Eigenvalues --- 0.48011 0.48577 0.49045 0.50753 0.51435 Eigenvalues --- 0.52361 0.53691 0.54102 0.56067 0.59218 Eigenvalues --- 0.63617 0.67448 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.72392904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97069276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03877 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00002 0.00002 2.58236 D16 0.54387 0.00000 0.00000 0.00002 0.00002 0.54389 D17 1.55453 0.00000 0.00000 0.00002 0.00002 1.55455 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59162 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63009 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 0.00000 0.00000 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0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01524 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.645457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979477 6.699242 2 9 0 -1.993318 10.817160 2.790034 3 9 0 2.391345 9.345253 -0.041471 4 8 0 1.083785 8.428252 4.480560 5 7 0 1.110893 11.214549 5.090710 6 7 0 2.125527 10.941225 5.939044 7 7 0 2.681248 12.651184 4.565570 8 7 0 -0.489324 7.380095 6.492305 9 7 0 3.766272 4.199769 11.972320 10 6 0 3.039729 11.827522 5.584263 11 6 0 1.459736 12.231677 4.281617 12 6 0 -0.109702 10.439038 5.114165 13 6 0 -0.053190 9.196320 4.182570 14 6 0 -1.352522 8.344507 4.379675 15 6 0 -1.369731 7.119382 3.455920 16 6 0 -1.475304 7.895674 5.810240 17 6 0 -2.183643 7.277669 8.054300 18 6 0 -0.864026 7.030403 7.772166 19 6 0 2.981157 4.681824 11.262192 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110555 6.362935 10.063670 22 6 0 0.820048 5.787079 10.912860 23 6 0 2.016328 5.273686 10.389925 24 6 0 2.265894 5.345630 9.012279 25 6 0 1.325473 5.920894 8.171937 26 6 0 0.071831 9.645959 2.730735 27 6 0 1.188364 9.284807 1.974633 28 6 0 1.303033 9.709464 0.659615 29 6 0 0.339180 10.493158 0.044168 30 6 0 -0.779362 10.860556 0.785697 31 6 0 -0.891910 10.436113 2.099971 32 1 0 3.997277 11.884510 6.084719 33 1 0 0.801757 12.632189 3.523110 34 1 0 0.898484 7.980574 5.330079 35 1 0 -2.210873 8.979431 4.143981 36 1 0 -2.733836 7.070030 8.960875 37 1 0 -1.020629 6.776361 10.485675 38 1 0 0.630881 5.739838 11.979833 39 1 0 3.190835 4.948575 8.607831 40 1 0 1.513959 5.969720 7.105373 41 1 0 1.960999 8.672042 2.421740 42 1 0 0.462302 10.806143 -0.986510 43 1 0 -1.565889 11.471802 0.357051 44 1 0 -0.941713 11.087858 4.836176 45 1 0 -0.251742 10.115172 6.146553 46 1 0 -0.490029 6.497019 3.635563 47 1 0 -2.265108 6.519454 3.637546 48 1 0 -1.371456 7.427368 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927416 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447003 3.884219 5.610090 2.852450 0.000000 6 N 5.938699 5.186187 6.195509 3.086654 1.350503 7 N 7.633012 5.326137 5.677855 4.515780 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384997 9 N 9.349223 12.699492 13.141446 9.011230 10.179132 10 C 7.218940 5.844665 6.183117 4.074176 2.083204 11 C 6.596105 4.018614 5.280949 3.827135 1.345686 12 C 4.088685 3.015389 5.833711 2.422628 1.446312 13 C 4.036799 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715548 3.808652 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346393 9.526118 4.977102 5.927550 18 C 2.543225 6.358967 8.775471 4.072176 5.347671 19 C 8.188862 11.582970 12.242068 7.976608 9.179410 20 C 3.982864 7.642703 9.471931 4.748865 6.060389 21 C 4.699272 8.734454 10.829016 6.071498 7.054107 22 C 6.073827 9.959771 11.624412 6.958437 7.964889 23 C 6.764674 10.225737 11.204120 6.763247 8.012200 24 C 6.297183 9.316376 9.898642 5.606818 7.152408 25 C 4.981850 7.997041 8.962276 4.468951 6.128849 26 C 5.267963 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595400 4.078187 1.344839 4.035987 4.683674 29 C 7.844064 3.617362 2.352956 4.949732 5.155922 30 C 6.931791 2.343703 3.610226 4.799942 4.715031 31 C 5.611419 1.354431 4.068847 3.688101 3.682622 32 H 8.006675 6.919640 6.823272 4.796612 3.125399 33 H 6.776988 3.412356 5.102644 4.320803 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249770 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257315 10.605958 6.040879 6.851069 37 H 4.423459 8.746260 11.360527 6.574094 7.303872 38 H 6.770111 10.822107 12.673200 7.979460 8.812655 39 H 7.122446 9.755126 9.735522 5.795013 7.480557 40 H 4.926398 7.377046 7.952447 3.622026 5.632900 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877526 4.504718 2.597788 5.994119 6.125363 43 H 7.374182 2.555516 4.510069 5.769515 5.444159 44 H 4.150741 2.316429 6.159333 3.361936 2.072204 45 H 3.497285 3.846048 6.772763 2.721188 2.044555 46 H 4.208521 4.651711 5.471319 2.630698 5.189942 47 H 3.463548 4.388897 6.572888 3.945792 5.962633 48 H 4.611353 3.467523 4.882061 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452549 6.445868 0.000000 9 N 9.194547 11.289980 7.632506 0.000000 10 C 1.321801 1.358184 5.749640 9.975858 0.000000 11 C 2.203544 1.322386 5.676603 11.356873 2.087248 12 C 2.434926 3.603324 3.376465 10.049176 3.473873 13 C 3.297985 4.422661 2.970481 10.011694 4.295825 14 C 4.612093 5.903670 2.477580 10.051326 5.733610 15 C 5.743624 6.945688 3.172179 10.364928 6.792625 16 C 4.717834 6.437469 1.305063 8.894102 5.991328 17 C 6.038617 8.044443 2.306737 7.760530 7.354309 18 C 5.252836 7.378645 1.378670 6.862467 6.560379 19 C 8.261241 10.413712 6.486658 1.163213 9.127064 20 C 5.643493 7.883098 2.462904 5.393121 6.869697 21 C 6.555405 8.807119 3.732657 4.832393 7.736348 22 C 7.280683 9.532476 4.877855 3.510305 8.355111 23 C 7.207167 9.422988 5.089862 2.592215 8.191123 24 C 6.385543 8.562527 4.252123 3.510837 7.373265 25 C 5.552443 7.755051 2.871223 4.833496 6.672555 26 C 4.023509 4.382585 4.427013 11.345341 4.659426 27 C 4.397562 4.502682 5.181885 11.508995 4.787732 28 C 5.483256 5.080322 6.531368 12.821918 5.635107 29 C 6.175869 5.530409 7.208054 13.915190 6.306040 30 C 5.916239 5.428592 6.690524 13.790193 6.208600 31 C 4.909027 4.873723 5.365997 12.571950 5.434528 32 H 2.101061 2.151171 6.370673 9.683618 1.081944 33 H 3.232408 2.149318 6.169887 12.299724 3.147119 34 H 3.262196 5.057402 1.907185 8.163214 4.410050 35 H 5.086772 6.131260 3.322082 10.947800 6.144497 36 H 6.908764 8.932587 3.350793 7.717422 8.207880 37 H 6.922156 9.124970 4.073548 5.635900 8.125551 38 H 8.110458 10.341277 5.835946 3.493214 9.152363 39 H 6.645988 8.713767 4.891964 3.494513 7.515631 40 H 5.142976 7.242591 2.525501 5.647372 6.241441 41 H 4.188997 4.576936 4.923689 10.699244 4.595897 42 H 7.123753 6.257275 8.281067 14.916155 7.131718 43 H 6.713174 6.094320 7.452677 14.704723 6.975815 44 H 3.262788 3.955131 4.085942 10.978864 4.118085 45 H 2.525239 4.187277 2.767063 9.223665 3.752611 46 H 5.647842 6.985389 2.990116 9.638203 6.683628 47 H 6.642788 7.932577 3.470412 10.546419 7.752844 48 H 6.086685 6.954842 4.179215 11.326915 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392956 1.554159 0.000000 14 C 4.798802 2.543843 1.566109 0.000000 15 C 5.901120 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522577 1.504342 2.481249 17 C 7.214537 4.789559 4.817711 3.915581 4.672537 18 C 6.681096 4.387797 4.270111 3.670762 4.346680 19 C 10.394394 8.972021 8.927989 8.919925 9.263357 20 C 7.400322 5.369018 5.282776 4.933532 5.478276 21 C 8.386899 6.411880 6.528299 6.146292 6.769054 22 C 9.269058 7.491997 7.594885 7.344591 7.885184 23 C 9.275497 7.683391 7.628972 7.543354 7.934255 24 C 8.393253 6.839704 6.597882 6.599032 6.872924 25 C 7.414755 5.641216 5.342675 5.237061 5.562492 26 C 3.319255 2.518466 1.525002 2.538023 2.997930 27 C 3.752314 3.588020 2.534615 3.622774 3.664305 28 C 4.416448 4.729811 3.809707 4.770107 4.655267 29 C 4.715301 5.090118 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634115 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220232 6.637706 7.643416 33 H 1.081055 2.858693 3.601530 4.874303 5.925447 34 H 4.414312 2.665914 1.923667 2.470372 3.065766 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131672 5.747475 5.877003 4.951739 5.671661 37 H 8.625718 6.564915 6.820650 6.312882 7.046772 38 H 10.104133 8.352744 8.556432 8.275300 8.863559 39 H 8.646178 7.296878 6.939018 7.074726 7.214801 40 H 6.869399 5.155190 4.627059 4.613649 4.791231 41 H 4.047396 3.828738 2.726234 3.862668 3.817597 42 H 5.547990 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717134 1.091095 2.189655 2.811250 4.223400 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091410 4.227343 2.788597 2.170440 1.092467 47 H 6.849729 4.710554 3.515002 2.171264 1.092978 48 H 5.882964 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028531 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452349 2.424897 23 C 6.327703 5.206807 4.270264 1.429002 2.800907 24 C 5.545479 4.944580 3.764670 2.452417 2.425327 25 C 4.161936 3.764115 2.486912 3.718368 1.402650 26 C 3.865291 6.247904 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519521 7.365489 28 C 6.126820 8.529472 7.903283 11.853602 8.745244 29 C 6.579275 8.992565 8.553381 12.907196 9.546559 30 C 5.875449 8.224456 7.967935 12.730876 9.097428 31 C 4.534344 6.862826 6.616149 11.491684 7.770010 32 H 6.777558 7.956507 7.074044 8.928461 7.173717 33 H 5.731539 7.623331 7.225601 11.307143 8.092891 34 H 2.423351 4.173123 3.158014 7.099947 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607627 2.940739 37 H 4.829004 2.741440 2.729871 4.583051 2.163400 38 H 6.866405 5.069149 4.648093 2.675482 3.408060 39 H 6.187468 5.883543 4.634031 2.675958 3.408617 40 H 3.784489 4.035276 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643360 10.059195 9.629629 13.924174 10.616586 43 H 6.521823 8.787492 8.671941 13.627235 9.876278 44 H 3.379876 5.139674 5.008893 9.885336 6.130763 45 H 2.556635 3.927234 3.540242 8.132815 4.485811 46 H 2.766988 4.796142 4.187583 8.573770 5.083935 47 H 2.690423 4.482103 4.395359 9.435858 5.582049 48 H 3.436362 5.706852 5.403190 10.241505 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036382 9.077332 9.031114 7.922407 6.712258 27 C 8.698106 9.605294 9.359047 8.136747 7.052751 28 C 10.081355 10.988513 10.717455 9.472969 8.413605 29 C 10.846724 11.853560 11.708561 10.518379 9.377580 30 C 10.332313 11.439307 11.457321 10.361692 9.131656 31 C 8.978964 10.109963 10.189791 9.146844 7.884971 32 H 7.949473 8.401452 8.134000 7.370566 6.860010 33 H 9.105755 10.072948 10.137845 9.239514 8.180914 34 H 5.103117 5.998752 5.846269 4.729835 3.535642 35 H 6.804417 8.074362 8.403189 7.546275 6.171290 36 H 2.932191 4.252800 5.275708 5.288998 4.291960 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148252 40 H 3.397820 3.874510 3.394867 2.142705 1.084191 41 H 8.247570 9.040128 8.662786 7.388720 6.406050 42 H 11.923788 12.919520 12.745444 11.534554 10.415751 43 H 11.065124 12.224316 12.325075 11.274995 10.012243 44 H 7.095239 8.253978 8.567306 7.791134 6.554766 45 H 5.426143 6.526777 6.825712 6.107325 4.917495 46 H 6.440693 7.428282 7.307515 6.150600 4.920026 47 H 6.779504 7.936295 8.091802 7.127104 5.814745 48 H 7.831953 8.934988 8.934998 7.822197 6.539983 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616160 6.435956 7.197624 7.207247 33 H 3.174621 3.708398 4.122282 4.110045 3.623818 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302179 8.312429 9.600721 10.033389 9.220716 37 H 8.340693 9.143839 10.514464 11.166411 10.527509 38 H 10.055651 10.629281 12.014867 12.850651 12.390288 39 H 8.144560 8.173868 9.455368 10.592954 10.578269 40 H 5.893380 6.117214 7.455063 8.467716 8.313718 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324188 3.653417 4.731928 5.436436 5.219762 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192202 3.926326 4.232114 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471493 0.000000 33 H 3.117143 4.163198 0.000000 34 H 4.434950 5.041103 4.991193 0.000000 35 H 2.835412 7.123698 4.775359 3.474570 0.000000 36 H 7.860993 8.761243 8.544432 5.215891 5.207856 37 H 9.150431 8.404819 9.278422 5.631456 6.818158 38 H 11.044708 9.156527 10.910997 7.022232 8.942656 39 H 9.441087 7.424529 9.518403 5.019119 8.084071 40 H 7.126775 6.495641 7.597916 2.752093 5.630504 41 H 3.369655 5.280512 4.270788 3.172618 4.523839 42 H 3.390749 7.978797 4.877125 6.933497 6.066686 43 H 2.136509 7.995332 4.120216 6.556890 4.579166 44 H 2.813195 5.156272 2.673722 3.644924 2.556435 45 H 4.109457 4.603102 3.785193 2.558546 3.022977 46 H 4.246884 7.426934 6.270699 2.645806 3.063032 47 H 4.426062 8.601742 6.839904 3.873997 2.512151 48 H 3.062205 7.887407 5.749570 3.741658 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312215 0.000000 38 H 4.712201 2.456496 0.000000 39 H 6.302931 4.960195 4.306954 0.000000 40 H 4.764172 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804020 10.085840 7.324236 5.425754 42 H 11.096139 12.249460 13.921994 11.567514 9.485544 43 H 9.734757 11.177366 13.144211 11.543582 9.235704 44 H 6.030571 7.107185 9.061247 8.306271 6.113503 45 H 4.832607 5.528728 7.345048 6.678544 4.606714 46 H 5.807061 6.876308 8.453200 6.377294 4.041484 47 H 5.372213 6.965028 8.865005 7.545775 5.158429 48 H 6.702999 8.111933 9.924023 8.087197 5.702645 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494514 6.390543 6.054303 4.766686 4.410542 47 H 4.896101 6.869960 5.981330 4.904936 4.824723 48 H 3.557341 5.128181 4.538688 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657779410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000023 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2764 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000052 0.000000694 0.000000393 2 9 0.000000360 0.000001089 0.000000651 3 9 -0.000000417 0.000000318 -0.000000146 4 8 -0.000000092 -0.000000060 -0.000000196 5 7 0.000000727 -0.000000244 0.000000478 6 7 0.000000625 -0.000000486 0.000000116 7 7 0.000001273 -0.000000490 0.000000368 8 7 -0.000000185 0.000000100 -0.000000169 9 7 -0.000000416 -0.000002070 -0.000001155 10 6 0.000000912 -0.000000795 0.000000207 11 6 0.000000768 -0.000000250 0.000000534 12 6 0.000000618 0.000000231 0.000000324 13 6 -0.000000023 0.000000388 0.000000177 14 6 -0.000000185 0.000000567 0.000000158 15 6 -0.000000687 0.000000863 -0.000000005 16 6 -0.000000175 0.000000452 0.000000177 17 6 -0.000000076 0.000000339 0.000000071 18 6 -0.000000123 -0.000000064 -0.000000089 19 6 -0.000000460 -0.000001631 -0.000001064 20 6 -0.000000169 -0.000000469 -0.000000408 21 6 -0.000000031 -0.000000675 -0.000000255 22 6 -0.000000025 -0.000001093 -0.000000539 23 6 -0.000000256 -0.000001340 -0.000000729 24 6 -0.000000466 -0.000001132 -0.000000661 25 6 -0.000000381 -0.000000706 -0.000000553 26 6 -0.000000006 0.000000505 0.000000207 27 6 -0.000000217 0.000000317 0.000000051 28 6 -0.000000338 0.000000571 0.000000060 29 6 -0.000000082 0.000000884 0.000000320 30 6 0.000000064 0.000001083 0.000000601 31 6 0.000000060 0.000000951 0.000000437 32 1 0.000001040 -0.000001139 0.000000103 33 1 0.000000916 0.000000235 0.000000590 34 1 -0.000000189 -0.000000167 -0.000000069 35 1 -0.000000019 0.000000967 0.000000403 36 1 -0.000000010 0.000000286 0.000000139 37 1 0.000000118 -0.000000487 -0.000000108 38 1 0.000000010 -0.000001186 -0.000000521 39 1 -0.000000628 -0.000001310 -0.000000957 40 1 -0.000000497 -0.000000608 -0.000000565 41 1 -0.000000348 0.000000041 -0.000000163 42 1 -0.000000162 0.000001041 0.000000366 43 1 0.000000201 0.000001393 0.000000723 44 1 0.000000656 0.000000464 0.000000625 45 1 0.000000536 0.000000059 0.000000307 46 1 -0.000000790 0.000000544 -0.000000229 47 1 -0.000000788 0.000001034 -0.000000021 48 1 -0.000000694 0.000000985 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000041 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= 6.05D-11 DEPred=-1.65D-11 R=-3.68D+00 Trust test=-3.68D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00254 0.00307 0.00405 0.00510 Eigenvalues --- 0.00805 0.00945 0.01202 0.01442 0.01627 Eigenvalues --- 0.01798 0.01922 0.02044 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02268 0.02298 0.02398 Eigenvalues --- 0.02485 0.02498 0.03094 0.04618 0.04643 Eigenvalues --- 0.04880 0.05115 0.05464 0.05544 0.05581 Eigenvalues --- 0.05749 0.06037 0.06587 0.06705 0.07167 Eigenvalues --- 0.07411 0.08478 0.08555 0.09882 0.12621 Eigenvalues --- 0.15064 0.15543 0.15830 0.15912 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16017 Eigenvalues --- 0.16020 0.16111 0.16192 0.16898 0.18517 Eigenvalues --- 0.18942 0.19261 0.20777 0.22011 0.22097 Eigenvalues --- 0.22479 0.22973 0.23043 0.23379 0.23861 Eigenvalues --- 0.23972 0.24560 0.24786 0.24847 0.24974 Eigenvalues --- 0.25076 0.25130 0.25811 0.26233 0.26599 Eigenvalues --- 0.27471 0.29360 0.29462 0.29493 0.31166 Eigenvalues --- 0.32542 0.33515 0.34403 0.34467 0.34518 Eigenvalues --- 0.34571 0.34694 0.34803 0.35312 0.35353 Eigenvalues --- 0.35415 0.35443 0.35475 0.35491 0.35604 Eigenvalues --- 0.35689 0.35963 0.36067 0.36337 0.37129 Eigenvalues --- 0.39646 0.40424 0.41002 0.41826 0.42335 Eigenvalues --- 0.42872 0.44304 0.45359 0.45684 0.46538 Eigenvalues --- 0.46730 0.46823 0.47477 0.47525 0.47852 Eigenvalues --- 0.48011 0.48587 0.49055 0.50765 0.51371 Eigenvalues --- 0.52297 0.53676 0.54094 0.56093 0.59232 Eigenvalues --- 0.63671 0.67404 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.75289656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97197811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.749897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817168 2.790035 3 9 0 2.391332 9.345239 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110903 11.214542 5.090712 6 7 0 2.125523 10.941219 5.939063 7 7 0 2.681283 12.651148 4.565566 8 7 0 -0.489327 7.380104 6.492307 9 7 0 3.766284 4.199792 11.972320 10 6 0 3.039741 11.827499 5.584278 11 6 0 1.459770 12.231651 4.281605 12 6 0 -0.109700 10.439043 5.114162 13 6 0 -0.053195 9.196323 4.182569 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369745 7.119390 3.455923 16 6 0 -1.475308 7.895680 5.810243 17 6 0 -2.183647 7.277662 8.054299 18 6 0 -0.864029 7.030404 7.772166 19 6 0 2.981167 4.681842 11.262192 20 6 0 0.123641 6.433672 8.681927 21 6 0 -0.110577 6.362889 10.063664 22 6 0 0.820028 5.787038 10.912854 23 6 0 2.016334 5.273699 10.389925 24 6 0 2.265922 5.345690 9.012286 25 6 0 1.325497 5.920949 8.171944 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303023 9.709455 0.659611 29 6 0 0.339172 10.493153 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997283 11.884483 6.084746 33 1 0 0.801805 12.632159 3.523083 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070020 8.960872 37 1 0 -1.020673 6.776271 10.485667 38 1 0 0.630843 5.739759 11.979821 39 1 0 3.190883 4.948677 8.607842 40 1 0 1.514001 5.969811 7.105385 41 1 0 1.960988 8.672033 2.421736 42 1 0 0.462294 10.806135 -0.986514 43 1 0 -1.565891 11.471805 0.357049 44 1 0 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6.346401 9.526117 4.977103 5.927557 18 C 2.543225 6.358971 8.775469 4.072176 5.347669 19 C 8.188863 11.582969 12.242062 7.976604 9.179391 20 C 3.982864 7.642705 9.471928 4.748865 6.060382 21 C 4.699270 8.734471 10.829027 6.071513 7.054134 22 C 6.073827 9.959785 11.624421 6.958448 7.964908 23 C 6.764675 10.225737 11.204115 6.763245 8.012184 24 C 6.297186 9.316362 9.898623 5.606799 7.152359 25 C 4.981853 7.997027 8.962257 4.468929 6.128799 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006672 6.919654 6.823302 4.796609 3.125399 33 H 6.777015 3.412371 5.102599 4.320775 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746292 11.360551 6.574122 7.303931 38 H 6.770109 10.822130 12.673216 7.979479 8.812692 39 H 7.122449 9.755102 9.735489 5.794980 7.480481 40 H 4.926403 7.377019 7.952412 3.621980 5.632815 41 H 6.561006 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125371 43 H 7.374189 2.555517 4.510069 5.769515 5.444169 44 H 4.150764 2.316429 6.159329 3.361936 2.072205 45 H 3.497295 3.846044 6.772764 2.721191 2.044554 46 H 4.208513 4.651708 5.471312 2.630700 5.189939 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467519 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194517 11.289936 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975814 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434925 3.603325 3.376464 10.049171 3.473873 13 C 3.297991 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172182 10.364935 6.792625 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038611 8.044449 2.306737 7.760532 7.354305 18 C 5.252825 7.378637 1.378670 6.862467 6.560365 19 C 8.261213 10.413671 6.486659 1.163213 9.127022 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555424 8.807142 3.732662 4.832392 7.736366 22 C 7.280694 9.532488 4.877859 3.510305 8.355119 23 C 7.207142 9.422954 5.089863 2.592214 8.191086 24 C 6.385480 8.562450 4.252120 3.510837 7.373186 25 C 5.552379 7.754979 2.871219 4.833496 6.672479 26 C 4.023525 4.382584 4.427012 11.345338 4.659437 27 C 4.397583 4.502675 5.181882 11.508990 4.787745 28 C 5.483280 5.080319 6.531366 12.821912 5.635126 29 C 6.175892 5.530416 7.208053 13.915186 6.306061 30 C 5.916257 5.428604 6.690524 13.790190 6.208620 31 C 4.909042 4.873732 5.365997 12.571947 5.434543 32 H 2.101061 2.151171 6.370653 9.683562 1.081944 33 H 3.232408 2.149318 6.169878 12.299698 3.147119 34 H 3.262192 5.057380 1.907183 8.163212 4.410036 35 H 5.086770 6.131263 3.322081 10.947799 6.144498 36 H 6.908759 8.932597 3.350793 7.717427 8.207878 37 H 6.922207 9.125033 4.073556 5.635898 8.125605 38 H 8.110489 10.341314 5.835951 3.493214 9.152395 39 H 6.645896 8.713653 4.891959 3.494514 7.515515 40 H 5.142876 7.242478 2.525493 5.647372 6.241326 41 H 4.189018 4.576919 4.923686 10.699238 4.595906 42 H 7.123777 6.257283 8.281066 14.916150 7.131741 43 H 6.713191 6.094338 7.452678 14.704720 6.975836 44 H 3.262785 3.955136 4.085948 10.978863 4.118085 45 H 2.525232 4.187278 2.767063 9.223665 3.752608 46 H 5.647847 6.985374 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086694 6.954838 4.179219 11.326923 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346680 19 C 10.394367 8.972017 8.927986 8.919926 9.263364 20 C 7.400313 5.369021 5.282777 4.933532 5.478278 21 C 8.386928 6.411910 6.528316 6.146298 6.769050 22 C 9.269076 7.492021 7.594898 7.344595 7.885182 23 C 9.275475 7.683389 7.628971 7.543356 7.934261 24 C 8.393192 6.839677 6.597866 6.599029 6.872937 25 C 7.414697 5.641187 5.342656 5.237058 5.562504 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752297 3.588021 2.534615 3.622773 3.664302 28 C 4.416434 4.729812 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414291 2.665913 1.923667 2.470373 3.065770 35 H 4.906063 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877007 4.951738 5.671655 37 H 8.625784 6.564970 6.820681 6.312892 7.046764 38 H 10.104173 8.352781 8.556453 8.275306 8.863554 39 H 8.646085 7.296832 6.938989 7.074720 7.214818 40 H 6.869303 5.155134 4.627022 4.613642 4.791253 41 H 4.047372 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346495 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179013 46 H 6.091394 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236117 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730873 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777548 7.956497 7.074025 8.928408 7.173688 33 H 5.731543 7.623351 7.225605 11.307120 8.092887 34 H 2.423350 4.173124 3.158014 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130781 6.269193 9.752746 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627233 9.876279 44 H 3.379886 5.139695 5.008906 9.885336 6.130772 45 H 2.556636 3.927246 3.540249 8.132815 4.485817 46 H 2.766988 4.796137 4.187584 8.573779 5.083938 47 H 2.690421 4.482093 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031113 7.922390 6.712240 27 C 8.698119 9.605305 9.359043 8.136728 7.052731 28 C 10.081368 10.988523 10.717451 9.472951 8.413586 29 C 10.846738 11.853572 11.708558 10.518362 9.377563 30 C 10.332328 11.439319 11.457320 10.361676 9.131641 31 C 8.978980 10.109976 10.189790 9.146829 7.884955 32 H 7.949485 8.401453 8.133953 7.370476 6.859926 33 H 9.105788 10.072970 10.137827 9.239459 8.180862 34 H 5.103130 5.998763 5.846267 4.729819 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065140 12.224329 12.325075 11.274981 10.012228 44 H 7.095274 8.254006 8.567309 7.791113 6.554744 45 H 5.426177 6.526804 6.825714 6.107301 4.917468 46 H 6.440690 7.428281 7.307523 6.150617 4.920043 47 H 6.779491 7.936286 8.091809 7.127124 5.814765 48 H 7.831951 8.934989 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616181 6.435983 7.197653 7.207271 33 H 3.174599 3.708360 4.122243 4.110018 3.623806 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312429 9.600721 10.033391 9.220720 37 H 8.340722 9.143866 10.514490 11.166439 10.527539 38 H 10.055672 10.629300 12.014886 12.850671 12.390308 39 H 8.144531 8.173836 9.455337 10.592924 10.578242 40 H 5.893345 6.117177 7.455029 8.467685 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324184 3.653411 4.731921 5.436430 5.219757 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471512 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041090 4.991170 0.000000 35 H 2.835414 7.123697 4.775366 3.474570 0.000000 36 H 7.860998 8.761234 8.544457 5.215892 5.207856 37 H 9.150462 8.404868 9.278492 5.631481 6.818170 38 H 11.044729 9.156553 10.911042 7.022249 8.942663 39 H 9.441061 7.424399 9.518317 5.019091 8.084063 40 H 7.126745 6.495517 7.597828 2.752048 5.630495 41 H 3.369655 5.280529 4.270745 3.172617 4.523839 42 H 3.390749 7.978829 4.877099 6.933497 6.066688 43 H 2.136509 7.995357 4.120216 6.556890 4.579169 44 H 2.813193 5.156272 2.673734 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022970 46 H 4.246879 7.426932 6.270677 2.645811 3.063032 47 H 4.426061 8.601740 6.839896 3.874000 2.512152 48 H 3.062202 7.887415 5.749554 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085857 7.324202 5.425714 42 H 11.096141 12.249487 13.922013 11.567484 9.485513 43 H 9.734762 11.177396 13.144232 11.543556 9.235676 44 H 6.030593 7.107245 9.061289 8.306231 6.113457 45 H 4.832620 5.528788 7.345089 6.678503 4.606660 46 H 5.807055 6.876299 8.453196 6.377318 4.041513 47 H 5.372202 6.965005 8.864989 7.545805 5.158466 48 H 6.702993 8.111928 9.924021 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896098 6.869959 5.981329 4.904941 4.824721 48 H 3.557341 5.128179 4.538683 4.413868 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661371210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000024 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3205 2745. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000090 0.000000735 0.000000308 2 9 0.000000309 0.000001101 0.000000671 3 9 -0.000000454 0.000000343 -0.000000138 4 8 -0.000000155 -0.000000049 -0.000000212 5 7 0.000000751 0.000000007 0.000000234 6 7 0.000000875 -0.000000663 0.000000261 7 7 0.000000878 -0.000000475 0.000000237 8 7 -0.000000323 0.000000065 -0.000000064 9 7 -0.000000444 -0.000002050 -0.000001181 10 6 0.000000889 -0.000000930 0.000000324 11 6 0.000000935 -0.000000087 0.000000526 12 6 0.000000497 0.000000048 0.000000364 13 6 0.000000118 0.000000450 0.000000130 14 6 -0.000000210 0.000000607 0.000000202 15 6 -0.000000607 0.000000811 -0.000000006 16 6 0.000000019 0.000000445 0.000000096 17 6 0.000000017 0.000000303 0.000000067 18 6 -0.000000100 -0.000000087 -0.000000022 19 6 -0.000000253 -0.000001784 -0.000000880 20 6 -0.000000209 -0.000000465 -0.000000279 21 6 -0.000000030 -0.000000617 -0.000000403 22 6 -0.000000060 -0.000001045 -0.000000539 23 6 -0.000000408 -0.000001252 -0.000000754 24 6 -0.000000496 -0.000001131 -0.000000855 25 6 -0.000000403 -0.000000763 -0.000000522 26 6 -0.000000007 0.000000521 0.000000248 27 6 -0.000000202 0.000000343 -0.000000007 28 6 -0.000000284 0.000000497 0.000000155 29 6 -0.000000110 0.000000923 0.000000298 30 6 0.000000089 0.000001099 0.000000494 31 6 0.000000103 0.000000919 0.000000512 32 1 0.000001055 -0.000001127 0.000000098 33 1 0.000000955 0.000000174 0.000000670 34 1 -0.000000194 -0.000000166 -0.000000073 35 1 -0.000000051 0.000000961 0.000000385 36 1 0.000000057 0.000000268 0.000000167 37 1 0.000000131 -0.000000430 -0.000000123 38 1 0.000000040 -0.000001171 -0.000000496 39 1 -0.000000620 -0.000001351 -0.000000939 40 1 -0.000000536 -0.000000612 -0.000000588 41 1 -0.000000345 0.000000057 -0.000000193 42 1 -0.000000159 0.000001035 0.000000369 43 1 0.000000189 0.000001392 0.000000734 44 1 0.000000645 0.000000481 0.000000543 45 1 0.000000529 0.000000079 0.000000384 46 1 -0.000000822 0.000000550 -0.000000242 47 1 -0.000000816 0.000001036 -0.000000005 48 1 -0.000000697 0.000001007 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 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 0.000000171 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= -4.14D-11 DEPred=-1.75D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00305 0.00406 0.00491 Eigenvalues --- 0.00810 0.00948 0.01213 0.01439 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02498 0.03098 0.04625 0.04642 Eigenvalues --- 0.04905 0.05112 0.05459 0.05539 0.05582 Eigenvalues --- 0.05725 0.06045 0.06609 0.06705 0.07166 Eigenvalues --- 0.07410 0.08480 0.08561 0.09892 0.12612 Eigenvalues --- 0.14998 0.15564 0.15830 0.15911 0.15957 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16017 Eigenvalues --- 0.16020 0.16109 0.16193 0.16880 0.18531 Eigenvalues --- 0.18970 0.19262 0.20746 0.22015 0.22127 Eigenvalues --- 0.22516 0.22973 0.23058 0.23371 0.23861 Eigenvalues --- 0.23969 0.24569 0.24784 0.24848 0.24972 Eigenvalues --- 0.25078 0.25128 0.25809 0.26239 0.26598 Eigenvalues --- 0.27474 0.29359 0.29467 0.29488 0.31165 Eigenvalues --- 0.32516 0.33494 0.34425 0.34470 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35316 0.35361 Eigenvalues --- 0.35415 0.35441 0.35476 0.35491 0.35613 Eigenvalues --- 0.35690 0.35962 0.36064 0.36340 0.37101 Eigenvalues --- 0.39644 0.40390 0.41044 0.41834 0.42337 Eigenvalues --- 0.42874 0.44312 0.45359 0.45691 0.46533 Eigenvalues --- 0.46724 0.46821 0.47483 0.47522 0.47853 Eigenvalues --- 0.48012 0.48565 0.49037 0.50743 0.51420 Eigenvalues --- 0.52341 0.53696 0.54105 0.56082 0.59239 Eigenvalues --- 0.63647 0.67413 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.96717829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97235124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.936736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090711 6 7 0 2.125527 10.941222 5.939048 7 7 0 2.681259 12.651173 4.565567 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584265 11 6 0 1.459746 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820041 5.787064 10.912858 23 6 0 2.016330 5.273690 10.389925 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997281 11.884501 6.084724 33 1 0 0.801771 12.632180 3.523103 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020645 6.776329 10.485672 38 1 0 0.630867 5.739809 11.979829 39 1 0 3.190852 4.948611 8.607836 40 1 0 1.513974 5.969752 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635562 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884221 5.610091 2.852449 0.000000 6 N 5.938701 5.186190 6.195516 3.086656 1.350503 7 N 7.633017 5.326141 5.677852 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141444 9.011229 10.179126 10 C 7.218943 5.844668 6.183121 4.074174 2.083204 11 C 6.596111 4.018618 5.280944 3.827129 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439832 3.848522 15 C 3.715545 3.808651 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268614 17 C 1.714637 6.346396 9.526117 4.977103 5.927554 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582969 12.242067 7.976607 9.179404 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624415 6.958441 7.964896 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316371 9.898636 5.606812 7.152391 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006676 6.919644 6.823279 4.796611 3.125399 33 H 6.776997 3.412360 5.102632 4.320796 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746271 11.360536 6.574104 7.303893 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755117 9.735511 5.795001 7.480530 40 H 4.926400 7.377036 7.952435 3.622009 5.632870 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150749 2.316429 6.159331 3.361936 2.072204 45 H 3.497290 3.846047 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388897 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975845 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038617 8.044446 2.306737 7.760531 7.354309 18 C 5.252834 7.378643 1.378670 6.862467 6.560376 19 C 8.261232 10.413700 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555414 8.807129 3.732659 4.832393 7.736357 22 C 7.280689 9.532483 4.877856 3.510305 8.355117 23 C 7.207160 9.422978 5.089862 2.592214 8.191112 24 C 6.385522 8.562502 4.252122 3.510837 7.373239 25 C 5.552421 7.755027 2.871222 4.833496 6.672529 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635112 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365997 12.571949 5.434532 32 H 2.101061 2.151171 6.370668 9.683602 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262194 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932592 3.350793 7.717424 8.207882 37 H 6.922177 9.124994 4.073550 5.635899 8.125573 38 H 8.110471 10.341292 5.835948 3.493214 9.152378 39 H 6.645956 8.713729 4.891963 3.494513 7.515591 40 H 5.142941 7.242553 2.525498 5.647372 6.241402 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257276 8.281067 14.916153 7.131724 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223664 3.752611 46 H 5.647843 6.985384 2.990119 9.638207 6.683626 47 H 6.642788 7.932575 3.470413 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681096 4.387799 4.270111 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386910 6.411891 6.528305 6.146294 6.769053 22 C 9.269065 7.492005 7.594889 7.344592 7.885183 23 C 9.275491 7.683390 7.628971 7.543355 7.934258 24 C 8.393233 6.839694 6.597876 6.599031 6.872929 25 C 7.414736 5.641205 5.342668 5.237060 5.562496 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655266 29 C 4.715300 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601526 4.874302 5.925443 34 H 4.414306 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951738 5.671659 37 H 8.625742 6.564934 6.820661 6.312886 7.046769 38 H 10.104148 8.352757 8.556439 8.275302 8.863557 39 H 8.646147 7.296861 6.939008 7.074724 7.214807 40 H 6.869366 5.155170 4.627046 4.613646 4.791239 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872033 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777556 7.956506 7.074040 8.928446 7.173710 33 H 5.731540 7.623337 7.225602 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139681 5.008897 9.885335 6.130765 45 H 2.556636 3.927239 3.540244 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573773 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582049 48 H 3.436362 5.706850 5.403191 10.241508 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853564 11.708560 10.518373 9.377574 30 C 10.332318 11.439311 11.457321 10.361686 9.131651 31 C 8.978970 10.109967 10.189791 9.146838 7.884966 32 H 7.949481 8.401457 8.133987 7.370537 6.859982 33 H 9.105767 10.072956 10.137839 9.239496 8.180896 34 H 5.103121 5.998756 5.846269 4.729829 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406043 42 H 11.923793 12.919524 12.745443 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012238 44 H 7.095250 8.253987 8.567306 7.791125 6.554757 45 H 5.426155 6.526786 6.825712 6.107315 4.917485 46 H 6.440693 7.428282 7.307518 6.150606 4.920033 47 H 6.779499 7.936292 8.091805 7.127111 5.814752 48 H 7.831952 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174615 3.708387 4.122271 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143849 10.514474 11.166421 10.527519 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893367 6.117202 7.455051 8.467705 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761243 8.544440 5.215892 5.207856 37 H 9.150442 8.404841 9.278446 5.631465 6.818162 38 H 11.044715 9.156541 10.911013 7.022238 8.942658 39 H 9.441078 7.424485 9.518374 5.019109 8.084068 40 H 7.126765 6.495599 7.597886 2.752077 5.630501 41 H 3.369655 5.280515 4.270776 3.172618 4.523839 42 H 3.390749 7.978805 4.877118 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324224 5.425740 42 H 11.096140 12.249469 13.922001 11.567504 9.485533 43 H 9.734759 11.177376 13.144218 11.543573 9.235694 44 H 6.030578 7.107205 9.061261 8.306256 6.113486 45 H 4.832612 5.528749 7.345062 6.678529 4.606694 46 H 5.807059 6.876305 8.453199 6.377303 4.041495 47 H 5.372209 6.965019 8.864999 7.545786 5.158442 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557341 5.128180 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658999175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000062 0.000000701 0.000000373 2 9 0.000000325 0.000001105 0.000000670 3 9 -0.000000447 0.000000329 -0.000000124 4 8 -0.000000105 -0.000000061 -0.000000138 5 7 0.000000610 -0.000000297 0.000000428 6 7 0.000000724 -0.000000514 0.000000168 7 7 0.000001224 -0.000000575 0.000000499 8 7 -0.000000143 0.000000090 -0.000000171 9 7 -0.000000421 -0.000002055 -0.000001162 10 6 0.000000960 -0.000000685 0.000000107 11 6 0.000000927 -0.000000133 0.000000496 12 6 0.000000527 0.000000214 0.000000354 13 6 -0.000000018 0.000000322 0.000000177 14 6 -0.000000183 0.000000637 0.000000175 15 6 -0.000000675 0.000000840 -0.000000013 16 6 -0.000000188 0.000000461 0.000000129 17 6 -0.000000094 0.000000309 0.000000104 18 6 -0.000000173 -0.000000049 -0.000000070 19 6 -0.000000397 -0.000001695 -0.000001001 20 6 -0.000000168 -0.000000486 -0.000000348 21 6 -0.000000057 -0.000000655 -0.000000267 22 6 -0.000000086 -0.000001066 -0.000000524 23 6 -0.000000255 -0.000001332 -0.000000730 24 6 -0.000000447 -0.000001138 -0.000000722 25 6 -0.000000391 -0.000000709 -0.000000583 26 6 -0.000000025 0.000000526 0.000000211 27 6 -0.000000212 0.000000327 0.000000024 28 6 -0.000000296 0.000000554 0.000000051 29 6 -0.000000104 0.000000889 0.000000338 30 6 0.000000082 0.000001087 0.000000556 31 6 0.000000097 0.000000929 0.000000442 32 1 0.000000996 -0.000001154 0.000000088 33 1 0.000000887 0.000000216 0.000000580 34 1 -0.000000177 -0.000000149 -0.000000127 35 1 -0.000000025 0.000000951 0.000000400 36 1 0.000000020 0.000000294 0.000000123 37 1 0.000000136 -0.000000473 -0.000000119 38 1 0.000000016 -0.000001178 -0.000000502 39 1 -0.000000616 -0.000001326 -0.000000962 40 1 -0.000000508 -0.000000607 -0.000000571 41 1 -0.000000338 0.000000039 -0.000000167 42 1 -0.000000161 0.000001040 0.000000369 43 1 0.000000200 0.000001392 0.000000729 44 1 0.000000652 0.000000470 0.000000607 45 1 0.000000540 0.000000047 0.000000329 46 1 -0.000000793 0.000000537 -0.000000231 47 1 -0.000000790 0.000001042 -0.000000014 48 1 -0.000000694 0.000000990 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000027 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= 1.55D-11 DEPred=-7.94D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00263 0.00308 0.00409 0.00514 Eigenvalues --- 0.00806 0.00946 0.01203 0.01441 0.01627 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02073 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02268 0.02297 0.02398 Eigenvalues --- 0.02485 0.02498 0.03094 0.04621 0.04642 Eigenvalues --- 0.04889 0.05112 0.05461 0.05539 0.05581 Eigenvalues --- 0.05740 0.06040 0.06603 0.06705 0.07167 Eigenvalues --- 0.07408 0.08478 0.08557 0.09885 0.12616 Eigenvalues --- 0.15013 0.15552 0.15826 0.15908 0.15956 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16017 Eigenvalues --- 0.16020 0.16109 0.16192 0.16886 0.18511 Eigenvalues --- 0.18951 0.19265 0.20759 0.22012 0.22105 Eigenvalues --- 0.22490 0.22973 0.23048 0.23381 0.23863 Eigenvalues --- 0.23971 0.24565 0.24785 0.24846 0.24973 Eigenvalues --- 0.25076 0.25130 0.25810 0.26234 0.26599 Eigenvalues --- 0.27472 0.29360 0.29465 0.29489 0.31165 Eigenvalues --- 0.32518 0.33502 0.34408 0.34467 0.34518 Eigenvalues --- 0.34571 0.34694 0.34803 0.35313 0.35355 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35608 Eigenvalues --- 0.35689 0.35963 0.36069 0.36340 0.37098 Eigenvalues --- 0.39645 0.40394 0.41020 0.41830 0.42336 Eigenvalues --- 0.42870 0.44307 0.45358 0.45669 0.46538 Eigenvalues --- 0.46723 0.46821 0.47482 0.47515 0.47846 Eigenvalues --- 0.48007 0.48562 0.49036 0.50764 0.51392 Eigenvalues --- 0.52318 0.53685 0.54095 0.56081 0.59228 Eigenvalues --- 0.63657 0.67369 1.26045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.38552139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97055228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00001 -0.00001 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00001 -0.00001 -2.63011 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00000 -0.00000 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00000 -0.00000 -1.13853 D37 0.97598 -0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09014 -0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10324 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 -0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00000 0.00000 -0.80737 D65 -1.76928 0.00000 0.00000 0.00001 0.00001 -1.76927 D66 1.34383 0.00000 0.00000 0.00000 0.00000 1.34383 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00000 0.00000 -2.86769 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00002 0.00002 2.86930 D74 -0.27340 0.00000 0.00000 0.00002 0.00002 -0.27338 D75 -0.28806 0.00000 0.00000 0.00002 0.00002 -0.28804 D76 2.85244 0.00000 0.00000 0.00002 0.00002 2.85247 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 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D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.929812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391333 9.345241 -0.041476 4 8 0 1.083780 8.428251 4.480559 5 7 0 1.110902 11.214543 5.090711 6 7 0 2.125524 10.941219 5.939060 7 7 0 2.681279 12.651151 4.565566 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766283 4.199790 11.972320 10 6 0 3.039740 11.827500 5.584275 11 6 0 1.459766 12.231654 4.281607 12 6 0 -0.109700 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369744 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183647 7.277662 8.054299 18 6 0 -0.864029 7.030404 7.772166 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110576 6.362893 10.063664 22 6 0 0.820030 5.787042 10.912855 23 6 0 2.016334 5.273698 10.389925 24 6 0 2.265920 5.345685 9.012285 25 6 0 1.325495 5.920944 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284802 1.974630 28 6 0 1.303025 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860557 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997284 11.884485 6.084741 33 1 0 0.801800 12.632162 3.523086 34 1 0 0.898479 7.980578 5.330079 35 1 0 -2.210877 8.979442 4.143987 36 1 0 -2.733842 7.070019 8.960872 37 1 0 -1.020669 6.776280 10.485667 38 1 0 0.630846 5.739766 11.979823 39 1 0 3.190878 4.948669 8.607842 40 1 0 1.513997 5.969803 7.105384 41 1 0 1.960989 8.672034 2.421736 42 1 0 0.462295 10.806136 -0.986514 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941705 11.087868 4.836171 45 1 0 -0.251745 10.115179 6.146550 46 1 0 -0.490043 6.497024 3.635561 47 1 0 -2.265123 6.519464 3.637551 48 1 0 -1.371473 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447013 3.884226 5.610093 2.852445 0.000000 6 N 5.938700 5.186195 6.195532 3.086659 1.350503 7 N 7.633024 5.326151 5.677847 4.515763 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384989 9 N 9.349224 12.699490 13.141440 9.011226 10.179113 10 C 7.218944 5.844676 6.183132 4.074170 2.083204 11 C 6.596122 4.018626 5.280932 3.827116 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715541 3.808649 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346400 9.526117 4.977103 5.927557 18 C 2.543225 6.358970 8.775469 4.072176 5.347670 19 C 8.188863 11.582969 12.242063 7.976604 9.179393 20 C 3.982864 7.642705 9.471928 4.748865 6.060383 21 C 4.699271 8.734470 10.829026 6.071512 7.054131 22 C 6.073827 9.959784 11.624420 6.958447 7.964906 23 C 6.764675 10.225737 11.204116 6.763245 8.012185 24 C 6.297186 9.316363 9.898624 5.606801 7.152363 25 C 4.981852 7.997028 8.962259 4.468931 6.128803 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006674 6.919652 6.823297 4.796609 3.125399 33 H 6.777012 3.412369 5.102605 4.320779 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448618 7.257322 10.605957 6.040881 6.851078 37 H 4.423457 8.746289 11.360549 6.574120 7.303925 38 H 6.770109 10.822127 12.673215 7.979478 8.812689 39 H 7.122449 9.755104 9.735493 5.794983 7.480487 40 H 4.926403 7.377021 7.952415 3.621984 5.632822 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374188 2.555516 4.510069 5.769515 5.444167 44 H 4.150763 2.316429 6.159329 3.361936 2.072205 45 H 3.497295 3.846045 6.772764 2.721191 2.044554 46 H 4.208514 4.651708 5.471313 2.630699 5.189939 47 H 3.463536 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194519 11.289940 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975818 0.000000 11 C 2.203544 1.322387 5.676593 11.356845 2.087248 12 C 2.434926 3.603325 3.376464 10.049171 3.473873 13 C 3.297990 4.422655 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172182 10.364935 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038613 8.044449 2.306737 7.760532 7.354306 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261215 10.413675 6.486658 1.163213 9.127026 20 C 5.643478 7.883083 2.462904 5.393122 6.869677 21 C 6.555423 8.807141 3.732661 4.832392 7.736365 22 C 7.280693 9.532488 4.877858 3.510305 8.355119 23 C 7.207144 9.422958 5.089863 2.592214 8.191090 24 C 6.385485 8.562457 4.252120 3.510837 7.373193 25 C 5.552385 7.754985 2.871219 4.833496 6.672486 26 C 4.023523 4.382584 4.427012 11.345338 4.659436 27 C 4.397580 4.502675 5.181883 11.508991 4.787743 28 C 5.483277 5.080319 6.531367 12.821913 5.635123 29 C 6.175888 5.530414 7.208054 13.915186 6.306058 30 C 5.916254 5.428602 6.690524 13.790190 6.208617 31 C 4.909040 4.873731 5.365996 12.571947 5.434541 32 H 2.101061 2.151171 6.370655 9.683568 1.081944 33 H 3.232408 2.149318 6.169879 12.299700 3.147119 34 H 3.262192 5.057382 1.907183 8.163212 4.410037 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908761 8.932597 3.350793 7.717426 8.207879 37 H 6.922203 9.125028 4.073555 5.635898 8.125601 38 H 8.110486 10.341311 5.835950 3.493214 9.152393 39 H 6.645904 8.713663 4.891960 3.494514 7.515525 40 H 5.142884 7.242489 2.525494 5.647372 6.241337 41 H 4.189014 4.576920 4.923686 10.699239 4.595903 42 H 7.123774 6.257281 8.281066 14.916150 7.131737 43 H 6.713189 6.094335 7.452678 14.704720 6.975833 44 H 3.262785 3.955136 4.085947 10.978862 4.118085 45 H 2.525234 4.187278 2.767062 9.223664 3.752609 46 H 5.647846 6.985376 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470416 10.546427 7.752842 48 H 6.086693 6.954838 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214548 4.789570 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346680 19 C 10.394369 8.972016 8.927986 8.919926 9.263364 20 C 7.400314 5.369020 5.282776 4.933532 5.478279 21 C 8.386925 6.411907 6.528314 6.146297 6.769051 22 C 9.269074 7.492018 7.594897 7.344595 7.885183 23 C 9.275477 7.683389 7.628971 7.543356 7.934261 24 C 8.393198 6.839679 6.597867 6.599029 6.872936 25 C 7.414702 5.641189 5.342658 5.237058 5.562503 26 C 3.319248 2.518466 1.525002 2.538023 2.997929 27 C 3.752299 3.588020 2.534615 3.622773 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925435 34 H 4.414293 2.665913 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131688 5.747487 5.877007 4.951738 5.671655 37 H 8.625777 6.564964 6.820679 6.312891 7.046765 38 H 10.104170 8.352777 8.556451 8.275306 8.863555 39 H 8.646094 7.296835 6.938991 7.074721 7.214817 40 H 6.869311 5.155139 4.627025 4.613642 4.791251 41 H 4.047374 3.828738 2.726234 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056708 43 H 5.013394 5.081065 4.701136 5.099707 5.346495 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788596 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944584 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224460 7.967937 12.730873 9.097429 31 C 4.534346 6.862830 6.616152 11.491681 7.770011 32 H 6.777550 7.956500 7.074028 8.928414 7.173691 33 H 5.731542 7.623349 7.225605 11.307122 8.092887 34 H 2.423350 4.173124 3.158014 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035283 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616585 43 H 6.521825 8.787497 8.671944 13.627233 9.876279 44 H 3.379885 5.139693 5.008904 9.885335 6.130771 45 H 2.556636 3.927245 3.540248 8.132814 4.485816 46 H 2.766988 4.796138 4.187584 8.573779 5.083939 47 H 2.690421 4.482094 4.395358 9.435865 5.582050 48 H 3.436362 5.706847 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036396 9.077343 9.031112 7.922392 6.712242 27 C 8.698118 9.605304 9.359044 8.136730 7.052733 28 C 10.081367 10.988522 10.717452 9.472952 8.413588 29 C 10.846736 11.853570 11.708558 10.518363 9.377565 30 C 10.332327 11.439318 11.457320 10.361678 9.131642 31 C 8.978979 10.109974 10.189790 9.146830 7.884957 32 H 7.949485 8.401454 8.133958 7.370484 6.859934 33 H 9.105785 10.072968 10.137828 9.239464 8.180867 34 H 5.103129 5.998761 5.846267 4.729820 3.535623 35 H 6.804422 8.074366 8.403189 7.546272 6.171285 36 H 2.932185 4.252797 5.275712 5.289007 4.291969 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247580 9.040136 8.662782 7.388702 6.406031 42 H 11.923801 12.919530 12.745441 11.534538 10.415736 43 H 11.065139 12.224327 12.325074 11.274982 10.012229 44 H 7.095270 8.254003 8.567308 7.791114 6.554745 45 H 5.426174 6.526801 6.825713 6.107302 4.917470 46 H 6.440691 7.428282 7.307523 6.150616 4.920042 47 H 6.779493 7.936288 8.091808 7.127122 5.814764 48 H 7.831952 8.934989 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435978 7.197648 7.207268 33 H 3.174602 3.708365 4.122248 4.110021 3.623808 34 H 3.195848 3.611658 4.996594 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312430 9.600721 10.033391 9.220720 37 H 8.340720 9.143864 10.514488 11.166436 10.527536 38 H 10.055670 10.629298 12.014884 12.850669 12.390306 39 H 8.144533 8.173839 9.455340 10.592927 10.578244 40 H 5.893348 6.117181 7.455032 8.467687 8.313691 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463043 4.490917 5.717379 6.142569 5.438082 46 H 3.324184 3.653412 4.731922 5.436430 5.219757 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041091 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761237 8.544455 5.215892 5.207856 37 H 9.150459 8.404866 9.278485 5.631479 6.818168 38 H 11.044727 9.156552 10.911037 7.022247 8.942662 39 H 9.441063 7.424411 9.518325 5.019093 8.084064 40 H 7.126748 6.495529 7.597836 2.752051 5.630496 41 H 3.369655 5.280525 4.270751 3.172617 4.523839 42 H 3.390749 7.978824 4.877102 6.933497 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673732 3.644925 2.556438 45 H 4.109456 4.603098 3.785198 2.558547 3.022971 46 H 4.246879 7.426932 6.270680 2.645811 3.063032 47 H 4.426061 8.601740 6.839897 3.874000 2.512152 48 H 3.062202 7.887414 5.749556 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302942 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804042 10.085856 7.324205 5.425718 42 H 11.096141 12.249484 13.922011 11.567487 9.485516 43 H 9.734762 11.177393 13.144230 11.543558 9.235679 44 H 6.030591 7.107239 9.061285 8.306234 6.113461 45 H 4.832620 5.528782 7.345085 6.678506 4.606664 46 H 5.807056 6.876300 8.453197 6.377316 4.041511 47 H 5.372203 6.965007 8.864991 7.545803 5.158463 48 H 6.702993 8.111929 9.924022 8.087211 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766688 4.410544 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661055738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000013 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000735 0.000000312 2 9 0.000000311 0.000001103 0.000000675 3 9 -0.000000458 0.000000340 -0.000000126 4 8 -0.000000151 -0.000000046 -0.000000154 5 7 0.000000730 -0.000000045 0.000000269 6 7 0.000000842 -0.000000677 0.000000251 7 7 0.000000926 -0.000000531 0.000000352 8 7 -0.000000223 0.000000056 -0.000000091 9 7 -0.000000379 -0.000002085 -0.000001123 10 6 0.000000936 -0.000000818 0.000000235 11 6 0.000000932 -0.000000068 0.000000465 12 6 0.000000475 0.000000119 0.000000370 13 6 0.000000073 0.000000367 0.000000143 14 6 -0.000000194 0.000000640 0.000000199 15 6 -0.000000634 0.000000811 -0.000000016 16 6 -0.000000098 0.000000466 0.000000097 17 6 -0.000000019 0.000000300 0.000000071 18 6 -0.000000135 -0.000000070 -0.000000028 19 6 -0.000000524 -0.000001622 -0.000001121 20 6 -0.000000193 -0.000000470 -0.000000303 21 6 -0.000000025 -0.000000635 -0.000000312 22 6 0.000000049 -0.000001098 -0.000000568 23 6 -0.000000287 -0.000001319 -0.000000691 24 6 -0.000000491 -0.000001154 -0.000000675 25 6 -0.000000361 -0.000000773 -0.000000539 26 6 -0.000000016 0.000000532 0.000000230 27 6 -0.000000211 0.000000344 0.000000003 28 6 -0.000000270 0.000000511 0.000000117 29 6 -0.000000117 0.000000912 0.000000317 30 6 0.000000087 0.000001099 0.000000504 31 6 0.000000116 0.000000910 0.000000498 32 1 0.000001046 -0.000001145 0.000000108 33 1 0.000000940 0.000000175 0.000000664 34 1 -0.000000183 -0.000000150 -0.000000125 35 1 -0.000000041 0.000000948 0.000000391 36 1 0.000000044 0.000000278 0.000000160 37 1 0.000000128 -0.000000425 -0.000000124 38 1 0.000000026 -0.000001151 -0.000000521 39 1 -0.000000651 -0.000001344 -0.000000959 40 1 -0.000000538 -0.000000618 -0.000000594 41 1 -0.000000343 0.000000052 -0.000000186 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000192 0.000001392 0.000000733 44 1 0.000000652 0.000000469 0.000000566 45 1 0.000000538 0.000000064 0.000000368 46 1 -0.000000811 0.000000542 -0.000000238 47 1 -0.000000804 0.000001041 -0.000000007 48 1 -0.000000695 0.000001001 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000033 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -1.05D-11 DEPred=-5.93D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.22724937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.991712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979475 6.699242 2 9 0 -1.993318 10.817161 2.790035 3 9 0 2.391343 9.345252 -0.041471 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110894 11.214547 5.090711 6 7 0 2.125527 10.941222 5.939046 7 7 0 2.681253 12.651178 4.565569 8 7 0 -0.489325 7.380096 6.492305 9 7 0 3.766274 4.199775 11.972320 10 6 0 3.039732 11.827516 5.584264 11 6 0 1.459741 12.231672 4.281616 12 6 0 -0.109701 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344508 4.379675 15 6 0 -1.369734 7.119383 3.455920 16 6 0 -1.475305 7.895674 5.810240 17 6 0 -2.183644 7.277667 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681828 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110558 6.362928 10.063669 22 6 0 0.820045 5.787073 10.912859 23 6 0 2.016329 5.273689 10.389925 24 6 0 2.265899 5.345640 9.012280 25 6 0 1.325476 5.920903 8.171939 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188363 9.284806 1.974632 28 6 0 1.303032 9.709463 0.659615 29 6 0 0.339179 10.493158 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997279 11.884504 6.084722 33 1 0 0.801763 12.632185 3.523108 34 1 0 0.898482 7.980574 5.330079 35 1 0 -2.210874 8.979433 4.143982 36 1 0 -2.733838 7.070027 8.960874 37 1 0 -1.020636 6.776348 10.485674 38 1 0 0.630875 5.739827 11.979831 39 1 0 3.190843 4.948592 8.607833 40 1 0 1.513965 5.969734 7.105375 41 1 0 1.960998 8.672040 2.421739 42 1 0 0.462301 10.806143 -0.986510 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941712 11.087859 4.836175 45 1 0 -0.251743 10.115173 6.146552 46 1 0 -0.490032 6.497020 3.635562 47 1 0 -2.265111 6.519456 3.637546 48 1 0 -1.371460 7.427370 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927418 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447005 3.884220 5.610090 2.852450 0.000000 6 N 5.938700 5.186189 6.195511 3.086655 1.350503 7 N 7.633015 5.326139 5.677853 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699491 13.141444 9.011228 10.179127 10 C 7.218942 5.844667 6.183117 4.074175 2.083204 11 C 6.596108 4.018616 5.280946 3.827132 1.345686 12 C 4.088688 3.015389 5.833710 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715547 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346394 9.526118 4.977102 5.927551 18 C 2.543225 6.358967 8.775470 4.072176 5.347670 19 C 8.188862 11.582969 12.242066 7.976606 9.179405 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699271 8.734456 10.829017 6.071500 7.054110 22 C 6.073827 9.959773 11.624413 6.958438 7.964891 23 C 6.764674 10.225736 11.204119 6.763246 8.012196 24 C 6.297184 9.316373 9.898639 5.606815 7.152399 25 C 4.981850 7.997039 8.962273 4.468947 6.128840 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006676 6.919642 6.823274 4.796611 3.125399 33 H 6.776992 3.412358 5.102638 4.320800 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257316 10.605958 6.040880 6.851071 37 H 4.423459 8.746265 11.360531 6.574098 7.303880 38 H 6.770110 10.822110 12.673202 7.979462 8.812659 39 H 7.122446 9.755122 9.735517 5.795007 7.480544 40 H 4.926399 7.377042 7.952441 3.622018 5.632886 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374183 2.555516 4.510069 5.769515 5.444161 44 H 4.150745 2.316429 6.159332 3.361936 2.072204 45 H 3.497288 3.846048 6.772763 2.721189 2.044555 46 H 4.208519 4.651710 5.471318 2.630698 5.189941 47 H 3.463546 4.388897 6.572888 3.945792 5.962633 48 H 4.611352 3.467522 4.882062 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445865 0.000000 9 N 9.194540 11.289971 7.632505 0.000000 10 C 1.321801 1.358184 5.749637 9.975849 0.000000 11 C 2.203544 1.322386 5.676601 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297985 4.422659 2.970481 10.011692 4.295825 14 C 4.612092 5.903669 2.477581 10.051326 5.733610 15 C 5.743624 6.945687 3.172180 10.364929 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038617 8.044444 2.306737 7.760530 7.354309 18 C 5.252835 7.378643 1.378670 6.862466 6.560377 19 C 8.261234 10.413704 6.486658 1.163213 9.127056 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555408 8.807122 3.732658 4.832392 7.736350 22 C 7.280684 9.532477 4.877856 3.510305 8.355111 23 C 7.207162 9.422981 5.089862 2.592214 8.191116 24 C 6.385532 8.562514 4.252122 3.510836 7.373251 25 C 5.552432 7.755039 2.871223 4.833495 6.672542 26 C 4.023511 4.382584 4.427012 11.345340 4.659427 27 C 4.397563 4.502680 5.181884 11.508993 4.787732 28 C 5.483258 5.080320 6.531368 12.821916 5.635108 29 C 6.175871 5.530409 7.208054 13.915188 6.306041 30 C 5.916241 5.428593 6.690524 13.790191 6.208602 31 C 4.909029 4.873723 5.365996 12.571948 5.434529 32 H 2.101061 2.151171 6.370670 9.683607 1.081944 33 H 3.232408 2.149318 6.169885 12.299718 3.147119 34 H 3.262195 5.057399 1.907185 8.163213 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908764 8.932589 3.350793 7.717423 8.207880 37 H 6.922164 9.124980 4.073549 5.635899 8.125559 38 H 8.110461 10.341281 5.835947 3.493214 9.152367 39 H 6.645972 8.713748 4.891964 3.494513 7.515611 40 H 5.142959 7.242573 2.525500 5.647372 6.241423 41 H 4.188998 4.576932 4.923688 10.699242 4.595896 42 H 7.123756 6.257275 8.281067 14.916153 7.131720 43 H 6.713176 6.094322 7.452677 14.704721 6.975817 44 H 3.262788 3.955132 4.085942 10.978861 4.118085 45 H 2.525239 4.187277 2.767062 9.223663 3.752611 46 H 5.647842 6.985386 2.990118 9.638206 6.683627 47 H 6.642788 7.932576 3.470413 10.546421 7.752843 48 H 6.086685 6.954841 4.179216 11.326917 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522577 1.504342 2.481249 17 C 7.214538 4.789561 4.817712 3.915581 4.672536 18 C 6.681096 4.387797 4.270111 3.670762 4.346681 19 C 10.394388 8.972018 8.927987 8.919924 9.263359 20 C 7.400320 5.369017 5.282776 4.933532 5.478277 21 C 8.386902 6.411884 6.528301 6.146293 6.769054 22 C 9.269059 7.491999 7.594886 7.344591 7.885184 23 C 9.275492 7.683389 7.628971 7.543354 7.934257 24 C 8.393242 6.839699 6.597879 6.599031 6.872927 25 C 7.414746 5.641211 5.342672 5.237061 5.562494 26 C 3.319253 2.518466 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220232 6.637706 7.643416 33 H 1.081055 2.858693 3.601528 4.874303 5.925445 34 H 4.414309 2.665914 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131675 5.747477 5.877004 4.951739 5.671661 37 H 8.625728 6.564922 6.820655 6.312884 7.046771 38 H 10.104137 8.352748 8.556434 8.275301 8.863558 39 H 8.646163 7.296869 6.939013 7.074725 7.214804 40 H 6.869384 5.155181 4.627053 4.613648 4.791235 41 H 4.047392 3.828738 2.726234 3.862669 3.817597 42 H 5.547988 6.138419 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944581 3.764671 2.452416 2.425327 25 C 4.161936 3.764116 2.486913 3.718367 1.402650 26 C 3.865291 6.247904 5.756126 10.290410 6.763000 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992565 8.553381 12.907194 9.546559 30 C 5.875449 8.224457 7.967936 12.730874 9.097428 31 C 4.534345 6.862827 6.616150 11.491682 7.770010 32 H 6.777557 7.956506 7.074042 8.928451 7.173712 33 H 5.731540 7.623334 7.225601 11.307137 8.092889 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741439 2.729872 4.583051 2.163400 38 H 6.866405 5.069149 4.648093 2.675481 3.408060 39 H 6.187467 5.883544 4.634031 2.675957 3.408617 40 H 3.784489 4.035277 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521823 8.787493 8.671942 13.627233 9.876278 44 H 3.379877 5.139677 5.008894 9.885334 6.130763 45 H 2.556635 3.927236 3.540242 8.132813 4.485811 46 H 2.766988 4.796142 4.187584 8.573772 5.083936 47 H 2.690422 4.482102 4.395360 9.435860 5.582050 48 H 3.436362 5.706851 5.403191 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036384 9.077334 9.031113 7.922404 6.712255 27 C 8.698108 9.605295 9.359046 8.136744 7.052748 28 C 10.081357 10.988514 10.717454 9.472966 8.413602 29 C 10.846726 11.853562 11.708560 10.518376 9.377577 30 C 10.332315 11.439308 11.457320 10.361689 9.131654 31 C 8.978966 10.109964 10.189790 9.146841 7.884968 32 H 7.949475 8.401452 8.133991 7.370551 6.859996 33 H 9.105759 10.072950 10.137840 9.239504 8.180905 34 H 5.103118 5.998753 5.846268 4.729832 3.535638 35 H 6.804418 8.074362 8.403189 7.546275 6.171289 36 H 2.932190 4.252799 5.275709 5.289000 4.291962 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247571 9.040129 8.662785 7.388717 6.406047 42 H 11.923790 12.919521 12.745443 11.534551 10.415749 43 H 11.065126 12.224317 12.325075 11.274993 10.012240 44 H 7.095243 8.253981 8.567305 7.791129 6.554761 45 H 5.426147 6.526780 6.825710 6.107320 4.917490 46 H 6.440694 7.428283 7.307517 6.150604 4.920030 47 H 6.779503 7.936294 8.091804 7.127108 5.814749 48 H 7.831953 8.934989 8.934999 7.822200 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197626 7.207249 33 H 3.174618 3.708393 4.122276 4.110041 3.623816 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340697 9.143843 10.514468 11.166415 10.527513 38 H 10.055654 10.629283 12.014870 12.850653 12.390290 39 H 8.144555 8.173863 9.455363 10.592949 10.578265 40 H 5.893374 6.117209 7.455058 8.467711 8.313714 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745765 3.997079 4.937864 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041100 4.991190 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761243 8.544435 5.215891 5.207856 37 H 9.150436 8.404827 9.278432 5.631460 6.818160 38 H 11.044710 9.156530 10.911002 7.022234 8.942657 39 H 9.441083 7.424507 9.518389 5.019114 8.084070 40 H 7.126771 6.495621 7.597902 2.752086 5.630502 41 H 3.369655 5.280512 4.270782 3.172618 4.523839 42 H 3.390749 7.978800 4.877122 6.933497 6.066687 43 H 2.136509 7.995334 4.120216 6.556890 4.579166 44 H 2.813195 5.156272 2.673723 3.644924 2.556436 45 H 4.109457 4.603102 3.785193 2.558546 3.022976 46 H 4.246883 7.426933 6.270696 2.645807 3.063032 47 H 4.426062 8.601741 6.839903 3.873998 2.512152 48 H 3.062205 7.887408 5.749568 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712200 2.456496 0.000000 39 H 6.302933 4.960194 4.306954 0.000000 40 H 4.764174 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804024 10.085842 7.324230 5.425748 42 H 11.096140 12.249464 13.921996 11.567509 9.485539 43 H 9.734758 11.177370 13.144213 11.543578 9.235699 44 H 6.030574 7.107193 9.061252 8.306263 6.113495 45 H 4.832609 5.528736 7.345053 6.678537 4.606705 46 H 5.807061 6.876307 8.453200 6.377299 4.041489 47 H 5.372212 6.965025 8.865003 7.545781 5.158435 48 H 6.702998 8.111932 9.924024 8.087200 5.702649 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981329 4.904937 4.824723 48 H 3.557342 5.128181 4.538687 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659178992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000019 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3466 3391. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2723 2658. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000055 0.000000715 0.000000365 2 9 0.000000339 0.000001101 0.000000665 3 9 -0.000000443 0.000000326 -0.000000126 4 8 -0.000000139 -0.000000061 -0.000000115 5 7 0.000000754 -0.000000290 0.000000420 6 7 0.000000616 -0.000000477 0.000000170 7 7 0.000001210 -0.000000521 0.000000382 8 7 -0.000000153 0.000000067 -0.000000106 9 7 -0.000000432 -0.000002057 -0.000001171 10 6 0.000000945 -0.000000787 0.000000167 11 6 0.000000811 -0.000000149 0.000000536 12 6 0.000000579 0.000000239 0.000000347 13 6 -0.000000010 0.000000308 0.000000191 14 6 -0.000000158 0.000000627 0.000000165 15 6 -0.000000688 0.000000845 -0.000000018 16 6 -0.000000212 0.000000450 0.000000164 17 6 -0.000000044 0.000000294 0.000000101 18 6 -0.000000131 -0.000000041 -0.000000116 19 6 -0.000000268 -0.000001760 -0.000000887 20 6 -0.000000187 -0.000000468 -0.000000390 21 6 -0.000000053 -0.000000655 -0.000000275 22 6 -0.000000198 -0.000001010 -0.000000495 23 6 -0.000000273 -0.000001322 -0.000000765 24 6 -0.000000452 -0.000001121 -0.000000832 25 6 -0.000000414 -0.000000697 -0.000000585 26 6 -0.000000013 0.000000519 0.000000197 27 6 -0.000000222 0.000000322 0.000000044 28 6 -0.000000291 0.000000554 0.000000036 29 6 -0.000000100 0.000000890 0.000000329 30 6 0.000000064 0.000001089 0.000000585 31 6 0.000000092 0.000000928 0.000000433 32 1 0.000001035 -0.000001146 0.000000104 33 1 0.000000921 0.000000219 0.000000598 34 1 -0.000000177 -0.000000131 -0.000000157 35 1 -0.000000021 0.000000958 0.000000397 36 1 -0.000000002 0.000000291 0.000000132 37 1 0.000000135 -0.000000485 -0.000000117 38 1 0.000000015 -0.000001188 -0.000000491 39 1 -0.000000602 -0.000001327 -0.000000962 40 1 -0.000000501 -0.000000608 -0.000000554 41 1 -0.000000346 0.000000044 -0.000000166 42 1 -0.000000160 0.000001042 0.000000364 43 1 0.000000201 0.000001393 0.000000725 44 1 0.000000655 0.000000465 0.000000620 45 1 0.000000537 0.000000049 0.000000311 46 1 -0.000000791 0.000000540 -0.000000228 47 1 -0.000000788 0.000001039 -0.000000015 48 1 -0.000000693 0.000000984 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000032 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=-9.99D-12 R=-4.55D-01 Trust test=-4.55D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.35947092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.091882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391333 9.345241 -0.041476 4 8 0 1.083780 8.428251 4.480558 5 7 0 1.110903 11.214542 5.090712 6 7 0 2.125525 10.941218 5.939060 7 7 0 2.681281 12.651150 4.565566 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199792 11.972320 10 6 0 3.039741 11.827498 5.584275 11 6 0 1.459767 12.231653 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277662 8.054299 18 6 0 -0.864029 7.030404 7.772166 19 6 0 2.981167 4.681842 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362891 10.063664 22 6 0 0.820029 5.787040 10.912855 23 6 0 2.016334 5.273699 10.389925 24 6 0 2.265921 5.345688 9.012286 25 6 0 1.325496 5.920947 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974630 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860557 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997285 11.884483 6.084741 33 1 0 0.801800 12.632162 3.523087 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070019 8.960872 37 1 0 -1.020671 6.776276 10.485667 38 1 0 0.630845 5.739763 11.979822 39 1 0 3.190880 4.948673 8.607842 40 1 0 1.513999 5.969806 7.105384 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462295 10.806137 -0.986514 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941705 11.087868 4.836171 45 1 0 -0.251745 10.115179 6.146550 46 1 0 -0.490043 6.497025 3.635561 47 1 0 -2.265123 6.519464 3.637551 48 1 0 -1.371475 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447013 3.884226 5.610093 2.852445 0.000000 6 N 5.938700 5.186195 6.195532 3.086659 1.350503 7 N 7.633025 5.326151 5.677846 4.515762 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699490 13.141440 9.011226 10.179111 10 C 7.218944 5.844676 6.183131 4.074170 2.083204 11 C 6.596122 4.018627 5.280932 3.827116 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715541 3.808648 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268613 17 C 1.714637 6.346400 9.526117 4.977103 5.927557 18 C 2.543225 6.358970 8.775469 4.072176 5.347669 19 C 8.188863 11.582968 12.242063 7.976604 9.179391 20 C 3.982864 7.642705 9.471928 4.748864 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054132 22 C 6.073827 9.959784 11.624420 6.958447 7.964906 23 C 6.764675 10.225736 11.204116 6.763244 8.012184 24 C 6.297186 9.316362 9.898624 5.606800 7.152360 25 C 4.981853 7.997027 8.962258 4.468929 6.128800 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919652 6.823296 4.796608 3.125399 33 H 6.777013 3.412370 5.102605 4.320779 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746290 11.360550 6.574121 7.303927 38 H 6.770109 10.822128 12.673216 7.979478 8.812690 39 H 7.122449 9.755102 9.735491 5.794981 7.480483 40 H 4.926403 7.377020 7.952414 3.621982 5.632819 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150763 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208514 4.651707 5.471313 2.630699 5.189939 47 H 3.463536 4.388896 6.572886 3.945792 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194517 11.289938 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975815 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434925 3.603324 3.376464 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364935 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038613 8.044449 2.306737 7.760532 7.354307 18 C 5.252826 7.378638 1.378670 6.862467 6.560367 19 C 8.261213 10.413673 6.486658 1.163213 9.127024 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555424 8.807141 3.732661 4.832392 7.736366 22 C 7.280694 9.532488 4.877858 3.510305 8.355119 23 C 7.207142 9.422956 5.089863 2.592214 8.191088 24 C 6.385482 8.562453 4.252120 3.510837 7.373189 25 C 5.552382 7.754982 2.871219 4.833496 6.672483 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483277 5.080318 6.531367 12.821912 5.635122 29 C 6.175889 5.530414 7.208054 13.915185 6.306057 30 C 5.916255 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571947 5.434541 32 H 2.101061 2.151171 6.370654 9.683565 1.081944 33 H 3.232408 2.149318 6.169879 12.299698 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908761 8.932598 3.350793 7.717427 8.207880 37 H 6.922205 9.125031 4.073556 5.635898 8.125604 38 H 8.110487 10.341313 5.835950 3.493214 9.152394 39 H 6.645899 8.713658 4.891960 3.494514 7.515520 40 H 5.142880 7.242484 2.525493 5.647371 6.241332 41 H 4.189014 4.576919 4.923686 10.699238 4.595902 42 H 7.123774 6.257280 8.281066 14.916149 7.131737 43 H 6.713189 6.094335 7.452678 14.704720 6.975833 44 H 3.262785 3.955136 4.085946 10.978861 4.118085 45 H 2.525234 4.187278 2.767062 9.223663 3.752609 46 H 5.647846 6.985375 2.990122 9.638214 6.683623 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086693 6.954838 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214548 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387802 4.270113 3.670762 4.346681 19 C 10.394367 8.972015 8.927986 8.919926 9.263364 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386926 6.411908 6.528315 6.146297 6.769051 22 C 9.269075 7.492018 7.594897 7.344595 7.885183 23 C 9.275476 7.683388 7.628970 7.543355 7.934262 24 C 8.393195 6.839677 6.597866 6.599029 6.872937 25 C 7.414700 5.641187 5.342657 5.237058 5.562504 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131688 5.747488 5.877007 4.951738 5.671655 37 H 8.625780 6.564966 6.820680 6.312892 7.046765 38 H 10.104170 8.352778 8.556451 8.275306 8.863555 39 H 8.646090 7.296833 6.938990 7.074720 7.214818 40 H 6.869308 5.155136 4.627023 4.613642 4.791252 41 H 4.047374 3.828738 2.726233 3.862668 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056708 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862830 6.616152 11.491681 7.770011 32 H 6.777549 7.956500 7.074028 8.928411 7.173691 33 H 5.731542 7.623349 7.225605 11.307120 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408617 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787497 8.671944 13.627232 9.876279 44 H 3.379885 5.139693 5.008904 9.885334 6.130770 45 H 2.556636 3.927245 3.540248 8.132813 4.485816 46 H 2.766988 4.796138 4.187585 8.573779 5.083939 47 H 2.690421 4.482094 4.395358 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077343 9.031112 7.922391 6.712241 27 C 8.698118 9.605304 9.359043 8.136729 7.052732 28 C 10.081367 10.988522 10.717451 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131641 31 C 8.978979 10.109975 10.189790 9.146829 7.884956 32 H 7.949486 8.401455 8.133956 7.370480 6.859930 33 H 9.105786 10.072968 10.137827 9.239462 8.180864 34 H 5.103129 5.998761 5.846267 4.729819 3.535622 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932185 4.252797 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388701 6.406030 42 H 11.923801 12.919530 12.745441 11.534537 10.415735 43 H 11.065139 12.224327 12.325074 11.274981 10.012229 44 H 7.095271 8.254003 8.567307 7.791112 6.554743 45 H 5.426174 6.526802 6.825712 6.107301 4.917468 46 H 6.440691 7.428282 7.307523 6.150617 4.920043 47 H 6.779492 7.936287 8.091809 7.127123 5.814765 48 H 7.831952 8.934989 8.935004 7.822208 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435978 7.197647 7.207267 33 H 3.174602 3.708365 4.122248 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312430 9.600722 10.033391 9.220720 37 H 8.340721 9.143865 10.514489 11.166437 10.527537 38 H 10.055670 10.629299 12.014885 12.850669 12.390307 39 H 8.144532 8.173838 9.455339 10.592925 10.578243 40 H 5.893346 6.117179 7.455031 8.467686 8.313690 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653412 4.731922 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761237 8.544455 5.215892 5.207856 37 H 9.150460 8.404868 9.278487 5.631479 6.818169 38 H 11.044727 9.156554 10.911038 7.022247 8.942662 39 H 9.441061 7.424405 9.518321 5.019092 8.084063 40 H 7.126746 6.495523 7.597833 2.752049 5.630496 41 H 3.369655 5.280524 4.270751 3.172617 4.523839 42 H 3.390749 7.978823 4.877103 6.933497 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874000 2.512153 48 H 3.062202 7.887413 5.749556 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804043 10.085856 7.324203 5.425716 42 H 11.096141 12.249485 13.922012 11.567486 9.485515 43 H 9.734762 11.177395 13.144230 11.543557 9.235677 44 H 6.030591 7.107241 9.061285 8.306232 6.113458 45 H 4.832620 5.528784 7.345086 6.678504 4.606661 46 H 5.807056 6.876300 8.453197 6.377317 4.041512 47 H 5.372202 6.965006 8.864990 7.545804 5.158465 48 H 6.702993 8.111929 9.924022 8.087212 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661491377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3612 3446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 1521. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000735 0.000000288 2 9 0.000000288 0.000001115 0.000000688 3 9 -0.000000480 0.000000345 -0.000000107 4 8 -0.000000144 -0.000000038 -0.000000118 5 7 0.000000576 0.000000009 0.000000201 6 7 0.000000995 -0.000000767 0.000000320 7 7 0.000000809 -0.000000611 0.000000449 8 7 -0.000000179 0.000000034 -0.000000059 9 7 -0.000000429 -0.000002046 -0.000001168 10 6 0.000000970 -0.000000696 0.000000167 11 6 0.000001155 0.000000019 0.000000386 12 6 0.000000371 0.000000069 0.000000392 13 6 0.000000073 0.000000321 0.000000141 14 6 -0.000000207 0.000000684 0.000000201 15 6 -0.000000617 0.000000796 -0.000000021 16 6 -0.000000163 0.000000506 0.000000033 17 6 0.000000004 0.000000278 0.000000089 18 6 -0.000000169 -0.000000075 0.000000019 19 6 -0.000000233 -0.000001819 -0.000000857 20 6 -0.000000198 -0.000000481 -0.000000264 21 6 -0.000000029 -0.000000614 -0.000000385 22 6 -0.000000133 -0.000001017 -0.000000502 23 6 -0.000000410 -0.000001237 -0.000000806 24 6 -0.000000448 -0.000001152 -0.000000868 25 6 -0.000000431 -0.000000751 -0.000000533 26 6 -0.000000027 0.000000542 0.000000250 27 6 -0.000000195 0.000000350 -0.000000027 28 6 -0.000000247 0.000000506 0.000000108 29 6 -0.000000132 0.000000907 0.000000338 30 6 0.000000102 0.000001103 0.000000464 31 6 0.000000127 0.000000913 0.000000498 32 1 0.000001007 -0.000001160 0.000000099 33 1 0.000000926 0.000000143 0.000000678 34 1 -0.000000170 -0.000000149 -0.000000156 35 1 -0.000000049 0.000000931 0.000000396 36 1 0.000000063 0.000000287 0.000000140 37 1 0.000000152 -0.000000426 -0.000000124 38 1 0.000000053 -0.000001161 -0.000000484 39 1 -0.000000616 -0.000001368 -0.000000944 40 1 -0.000000533 -0.000000621 -0.000000591 41 1 -0.000000333 0.000000045 -0.000000187 42 1 -0.000000162 0.000001038 0.000000371 43 1 0.000000194 0.000001390 0.000000738 44 1 0.000000644 0.000000480 0.000000555 45 1 0.000000541 0.000000051 0.000000394 46 1 -0.000000814 0.000000536 -0.000000240 47 1 -0.000000806 0.000001049 -0.000000001 48 1 -0.000000696 0.000001006 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000045 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= 6.82D-12 DEPred=-1.09D-11 R=-6.25D-01 Trust test=-6.25D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.99098319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 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0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.755422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979478 6.699242 2 9 0 -1.993318 10.817159 2.790034 3 9 0 2.391347 9.345255 -0.041469 4 8 0 1.083786 8.428251 4.480560 5 7 0 1.110892 11.214550 5.090710 6 7 0 2.125527 10.941225 5.939043 7 7 0 2.681245 12.651186 4.565569 8 7 0 -0.489325 7.380094 6.492304 9 7 0 3.766272 4.199768 11.972319 10 6 0 3.039728 11.827523 5.584261 11 6 0 1.459734 12.231678 4.281617 12 6 0 -0.109702 10.439037 5.114166 13 6 0 -0.053190 9.196319 4.182570 14 6 0 -1.352521 8.344506 4.379675 15 6 0 -1.369730 7.119381 3.455920 16 6 0 -1.475304 7.895673 5.810240 17 6 0 -2.183642 7.277670 8.054300 18 6 0 -0.864026 7.030403 7.772166 19 6 0 2.981157 4.681823 11.262191 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110553 6.362938 10.063670 22 6 0 0.820050 5.787081 10.912861 23 6 0 2.016328 5.273685 10.389925 24 6 0 2.265892 5.345626 9.012278 25 6 0 1.325471 5.920890 8.171937 26 6 0 0.071832 9.645959 2.730735 27 6 0 1.188365 9.284808 1.974634 28 6 0 1.303035 9.709465 0.659616 29 6 0 0.339181 10.493159 0.044169 30 6 0 -0.779361 10.860556 0.785697 31 6 0 -0.891910 10.436113 2.099971 32 1 0 3.997277 11.884512 6.084717 33 1 0 0.801753 12.632190 3.523111 34 1 0 0.898484 7.980574 5.330079 35 1 0 -2.210873 8.979430 4.143981 36 1 0 -2.733836 7.070031 8.960875 37 1 0 -1.020626 6.776367 10.485676 38 1 0 0.630884 5.739843 11.979833 39 1 0 3.190832 4.948569 8.607830 40 1 0 1.513956 5.969714 7.105372 41 1 0 1.961000 8.672042 2.421741 42 1 0 0.462304 10.806144 -0.986509 43 1 0 -1.565888 11.471802 0.357051 44 1 0 -0.941714 11.087856 4.836176 45 1 0 -0.251742 10.115171 6.146553 46 1 0 -0.490028 6.497018 3.635563 47 1 0 -2.265108 6.519453 3.637545 48 1 0 -1.371456 7.427367 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927416 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795765 0.000000 5 N 5.447002 3.884218 5.610088 2.852451 0.000000 6 N 5.938700 5.186187 6.195507 3.086655 1.350503 7 N 7.633011 5.326136 5.677853 4.515781 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384998 9 N 9.349223 12.699492 13.141445 9.011229 10.179133 10 C 7.218940 5.844664 6.183114 4.074177 2.083204 11 C 6.596104 4.018613 5.280948 3.827136 1.345686 12 C 4.088684 3.015389 5.833710 2.422629 1.446312 13 C 4.036798 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715549 3.808651 5.597495 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346393 9.526118 4.977102 5.927550 18 C 2.543225 6.358966 8.775471 4.072176 5.347671 19 C 8.188862 11.582970 12.242067 7.976607 9.179411 20 C 3.982864 7.642703 9.471930 4.748865 6.060390 21 C 4.699272 8.734453 10.829015 6.071497 7.054105 22 C 6.073827 9.959770 11.624410 6.958435 7.964888 23 C 6.764674 10.225737 11.204120 6.763247 8.012200 24 C 6.297183 9.316376 9.898642 5.606819 7.152411 25 C 4.981850 7.997042 8.962277 4.468952 6.128852 26 C 5.267963 2.374883 3.627077 2.359820 3.018212 27 C 6.424967 3.624374 2.348508 2.650339 3.666039 28 C 7.595400 4.078187 1.344839 4.035987 4.683673 29 C 7.844064 3.617362 2.352956 4.949732 5.155921 30 C 6.931791 2.343703 3.610226 4.799942 4.715030 31 C 5.611419 1.354431 4.068847 3.688101 3.682621 32 H 8.006675 6.919639 6.823268 4.796613 3.125399 33 H 6.776986 3.412355 5.102644 4.320804 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249771 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257314 10.605958 6.040879 6.851069 37 H 4.423460 8.746258 11.360525 6.574092 7.303868 38 H 6.770111 10.822106 12.673198 7.979458 8.812652 39 H 7.122446 9.755127 9.735523 5.795014 7.480561 40 H 4.926397 7.377048 7.952448 3.622028 5.632905 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125362 43 H 7.374182 2.555516 4.510069 5.769515 5.444158 44 H 4.150739 2.316430 6.159333 3.361936 2.072204 45 H 3.497285 3.846049 6.772762 2.721188 2.044555 46 H 4.208521 4.651711 5.471320 2.630698 5.189942 47 H 3.463549 4.388897 6.572889 3.945791 5.962633 48 H 4.611354 3.467523 4.882062 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452551 6.445869 0.000000 9 N 9.194548 11.289982 7.632505 0.000000 10 C 1.321801 1.358184 5.749642 9.975861 0.000000 11 C 2.203544 1.322386 5.676604 11.356874 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297985 4.422661 2.970481 10.011693 4.295825 14 C 4.612093 5.903670 2.477580 10.051326 5.733611 15 C 5.743624 6.945688 3.172178 10.364927 6.792626 16 C 4.717835 6.437469 1.305063 8.894102 5.991329 17 C 6.038617 8.044442 2.306737 7.760530 7.354309 18 C 5.252838 7.378646 1.378670 6.862467 6.560380 19 C 8.261243 10.413714 6.486658 1.163213 9.127067 20 C 5.643494 7.883100 2.462904 5.393121 6.869699 21 C 6.555404 8.807117 3.732657 4.832393 7.736347 22 C 7.280683 9.532476 4.877855 3.510305 8.355111 23 C 7.207169 9.422990 5.089862 2.592215 8.191126 24 C 6.385547 8.562531 4.252123 3.510837 7.373270 25 C 5.552447 7.755056 2.871223 4.833496 6.672560 26 C 4.023508 4.382584 4.427013 11.345341 4.659425 27 C 4.397560 4.502681 5.181885 11.508994 4.787730 28 C 5.483254 5.080320 6.531368 12.821917 5.635104 29 C 6.175867 5.530407 7.208054 13.915189 6.306037 30 C 5.916237 5.428589 6.690524 13.790192 6.208598 31 C 4.909026 4.873721 5.365997 12.571950 5.434526 32 H 2.101061 2.151171 6.370675 9.683622 1.081944 33 H 3.232408 2.149318 6.169887 12.299725 3.147119 34 H 3.262197 5.057403 1.907185 8.163214 4.410052 35 H 5.086772 6.131259 3.322082 10.947799 6.144498 36 H 6.908765 8.932587 3.350793 7.717422 8.207880 37 H 6.922153 9.124967 4.073547 5.635899 8.125548 38 H 8.110456 10.341274 5.835946 3.493214 9.152362 39 H 6.645994 8.713774 4.891964 3.494513 7.515638 40 H 5.142983 7.242598 2.525501 5.647372 6.241449 41 H 4.188995 4.576935 4.923689 10.699243 4.595895 42 H 7.123751 6.257272 8.281067 14.916154 7.131715 43 H 6.713173 6.094318 7.452677 14.704723 6.975813 44 H 3.262788 3.955131 4.085941 10.978863 4.118085 45 H 2.525240 4.187277 2.767063 9.223664 3.752612 46 H 5.647843 6.985389 2.990116 9.638203 6.683628 47 H 6.642788 7.932577 3.470412 10.546419 7.752844 48 H 6.086684 6.954842 4.179215 11.326914 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392956 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901120 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969526 2.522577 1.504342 2.481249 17 C 7.214536 4.789558 4.817711 3.915581 4.672538 18 C 6.681096 4.387796 4.270110 3.670762 4.346680 19 C 10.394395 8.972020 8.927988 8.919925 9.263357 20 C 7.400323 5.369017 5.282776 4.933531 5.478276 21 C 8.386897 6.411878 6.528298 6.146292 6.769054 22 C 9.269057 7.491995 7.594884 7.344590 7.885184 23 C 9.275499 7.683391 7.628971 7.543354 7.934255 24 C 8.393256 6.839705 6.597883 6.599032 6.872923 25 C 7.414759 5.641217 5.342676 5.237061 5.562491 26 C 3.319254 2.518465 1.525002 2.538023 2.997931 27 C 3.752314 3.588020 2.534615 3.622774 3.664305 28 C 4.416447 4.729811 3.809707 4.770107 4.655268 29 C 4.715300 5.090117 4.354551 5.125932 5.093408 30 C 4.372068 4.400201 3.851722 4.424443 4.634115 31 C 3.676120 3.114037 2.564714 3.127943 3.614917 32 H 3.132222 4.460790 5.220232 6.637707 7.643416 33 H 1.081055 2.858693 3.601530 4.874303 5.925446 34 H 4.414313 2.665914 1.923667 2.470372 3.065766 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131671 5.747473 5.877003 4.951739 5.671662 37 H 8.625715 6.564911 6.820648 6.312881 7.046773 38 H 10.104130 8.352741 8.556430 8.275299 8.863559 39 H 8.646184 7.296880 6.939019 7.074726 7.214799 40 H 6.869405 5.155193 4.627061 4.613649 4.791229 41 H 4.047396 3.828738 2.726234 3.862669 3.817597 42 H 5.547988 6.138419 5.438442 6.176502 6.056711 43 H 5.013384 5.081065 4.701136 5.099706 5.346497 44 H 2.717134 1.091095 2.189655 2.811250 4.223399 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091410 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882964 4.241237 2.831574 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028531 2.502843 3.717697 1.403233 22 C 5.979259 4.406289 3.774377 2.452349 2.424897 23 C 6.327703 5.206807 4.270264 1.429002 2.800907 24 C 5.545479 4.944580 3.764670 2.452416 2.425327 25 C 4.161937 3.764115 2.486912 3.718368 1.402650 26 C 3.865291 6.247904 5.756125 10.290411 6.763000 27 C 4.872033 7.236117 6.550269 10.519520 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224456 7.967935 12.730875 9.097428 31 C 4.534344 6.862825 6.616149 11.491683 7.770010 32 H 6.777560 7.956508 7.074046 8.928465 7.173720 33 H 5.731539 7.623329 7.225600 11.307143 8.092891 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491718 1.080604 2.216030 6.607627 2.940739 37 H 4.829004 2.741441 2.729871 4.583051 2.163400 38 H 6.866405 5.069150 4.648093 2.675482 3.408060 39 H 6.187468 5.883543 4.634031 2.675958 3.408617 40 H 3.784489 4.035275 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521823 8.787492 8.671941 13.627234 9.876278 44 H 3.379874 5.139672 5.008892 9.885335 6.130762 45 H 2.556635 3.927233 3.540241 8.132814 4.485810 46 H 2.766988 4.796143 4.187584 8.573769 5.083935 47 H 2.690423 4.482104 4.395360 9.435858 5.582049 48 H 3.436362 5.706852 5.403191 10.241505 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036381 9.077331 9.031114 7.922408 6.712259 27 C 8.698105 9.605293 9.359046 8.136747 7.052751 28 C 10.081354 10.988512 10.717454 9.472969 8.413605 29 C 10.846723 11.853559 11.708560 10.518379 9.377581 30 C 10.332312 11.439306 11.457321 10.361692 9.131657 31 C 8.978963 10.109962 10.189791 9.146844 7.884972 32 H 7.949473 8.401453 8.134003 7.370573 6.860016 33 H 9.105753 10.072946 10.137845 9.239517 8.180917 34 H 5.103115 5.998751 5.846269 4.729836 3.535643 35 H 6.804417 8.074362 8.403189 7.546276 6.171290 36 H 2.932192 4.252800 5.275708 5.288998 4.291960 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394867 2.142705 1.084191 41 H 8.247568 9.040127 8.662785 7.388720 6.406051 42 H 11.923787 12.919519 12.745443 11.534554 10.415752 43 H 11.065123 12.224315 12.325075 11.274996 10.012243 44 H 7.095236 8.253976 8.567305 7.791134 6.554766 45 H 5.426140 6.526775 6.825711 6.107325 4.917496 46 H 6.440694 7.428282 7.307514 6.150599 4.920025 47 H 6.779505 7.936295 8.091802 7.127102 5.814744 48 H 7.831953 8.934989 8.934997 7.822196 6.539982 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627560 5.616158 6.435953 7.197621 7.207244 33 H 3.174621 3.708398 4.122282 4.110044 3.623816 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302179 8.312429 9.600721 10.033389 9.220716 37 H 8.340691 9.143838 10.514462 11.166409 10.527507 38 H 10.055650 10.629279 12.014866 12.850649 12.390286 39 H 8.144561 8.173869 9.455369 10.592955 10.578270 40 H 5.893381 6.117216 7.455065 8.467718 8.313720 41 H 2.147778 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324188 3.653418 4.731928 5.436437 5.219762 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232115 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471492 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041104 4.991194 0.000000 35 H 2.835412 7.123698 4.775358 3.474570 0.000000 36 H 7.860992 8.761244 8.544430 5.215891 5.207856 37 H 9.150429 8.404817 9.278418 5.631454 6.818158 38 H 11.044706 9.156526 10.910994 7.022230 8.942656 39 H 9.441088 7.424538 9.518408 5.019120 8.084071 40 H 7.126777 6.495650 7.597921 2.752095 5.630504 41 H 3.369655 5.280510 4.270789 3.172618 4.523839 42 H 3.390749 7.978794 4.877124 6.933497 6.066686 43 H 2.136509 7.995329 4.120214 6.556890 4.579166 44 H 2.813195 5.156273 2.673721 3.644924 2.556435 45 H 4.109458 4.603102 3.785192 2.558545 3.022978 46 H 4.246884 7.426934 6.270699 2.645806 3.063032 47 H 4.426062 8.601742 6.839903 3.873997 2.512151 48 H 3.062205 7.887407 5.749569 3.741658 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312216 0.000000 38 H 4.712202 2.456496 0.000000 39 H 6.302931 4.960195 4.306954 0.000000 40 H 4.764171 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804018 10.085838 7.324237 5.425756 42 H 11.096139 12.249458 13.921992 11.567515 9.485545 43 H 9.734757 11.177364 13.144209 11.543583 9.235705 44 H 6.030569 7.107181 9.061244 8.306272 6.113505 45 H 4.832606 5.528724 7.345045 6.678546 4.606717 46 H 5.807062 6.876309 8.453201 6.377293 4.041482 47 H 5.372215 6.965030 8.865006 7.545773 5.158426 48 H 6.703000 8.111933 9.924024 8.087195 5.702644 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494515 6.390544 6.054303 4.766685 4.410542 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557341 5.128182 4.538688 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658153750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3111 759. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000037 0.000000719 0.000000379 2 9 0.000000357 0.000001096 0.000000659 3 9 -0.000000431 0.000000320 -0.000000134 4 8 -0.000000149 -0.000000061 -0.000000101 5 7 0.000000818 -0.000000330 0.000000479 6 7 0.000000520 -0.000000417 0.000000094 7 7 0.000001300 -0.000000463 0.000000349 8 7 -0.000000154 0.000000068 -0.000000101 9 7 -0.000000418 -0.000002067 -0.000001157 10 6 0.000000938 -0.000000852 0.000000215 11 6 0.000000681 -0.000000234 0.000000565 12 6 0.000000644 0.000000295 0.000000340 13 6 -0.000000012 0.000000321 0.000000202 14 6 -0.000000154 0.000000616 0.000000157 15 6 -0.000000703 0.000000851 -0.000000020 16 6 -0.000000200 0.000000426 0.000000214 17 6 -0.000000048 0.000000296 0.000000098 18 6 -0.000000103 -0.000000026 -0.000000184 19 6 -0.000000370 -0.000001692 -0.000000979 20 6 -0.000000175 -0.000000466 -0.000000408 21 6 -0.000000039 -0.000000671 -0.000000270 22 6 -0.000000141 -0.000001041 -0.000000497 23 6 -0.000000250 -0.000001335 -0.000000756 24 6 -0.000000454 -0.000001125 -0.000000761 25 6 -0.000000415 -0.000000690 -0.000000573 26 6 -0.000000013 0.000000516 0.000000175 27 6 -0.000000240 0.000000321 0.000000068 28 6 -0.000000296 0.000000560 0.000000027 29 6 -0.000000097 0.000000889 0.000000323 30 6 0.000000051 0.000001087 0.000000612 31 6 0.000000092 0.000000921 0.000000433 32 1 0.000001060 -0.000001140 0.000000113 33 1 0.000000920 0.000000241 0.000000581 34 1 -0.000000177 -0.000000125 -0.000000166 35 1 -0.000000014 0.000000962 0.000000397 36 1 -0.000000022 0.000000292 0.000000139 37 1 0.000000125 -0.000000492 -0.000000111 38 1 0.000000013 -0.000001192 -0.000000504 39 1 -0.000000610 -0.000001315 -0.000000957 40 1 -0.000000494 -0.000000608 -0.000000544 41 1 -0.000000352 0.000000045 -0.000000164 42 1 -0.000000159 0.000001044 0.000000358 43 1 0.000000201 0.000001394 0.000000722 44 1 0.000000660 0.000000455 0.000000635 45 1 0.000000539 0.000000055 0.000000281 46 1 -0.000000787 0.000000541 -0.000000226 47 1 -0.000000786 0.000001035 -0.000000019 48 1 -0.000000693 0.000000979 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 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 0.000000214 RMS 0.000000045 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= -4.55D-12 DEPred=-1.76D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.44257196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00001 0.00001 -3.11437 D13 0.03877 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54389 -0.00000 0.00000 -0.00002 -0.00002 0.54387 D17 1.55455 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59162 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63009 -0.00000 0.00000 -0.00002 -0.00002 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.025863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428251 4.480558 5 7 0 1.110903 11.214541 5.090712 6 7 0 2.125525 10.941217 5.939061 7 7 0 2.681283 12.651147 4.565565 8 7 0 -0.489328 7.380103 6.492307 9 7 0 3.766285 4.199794 11.972321 10 6 0 3.039742 11.827496 5.584276 11 6 0 1.459769 12.231651 4.281606 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864030 7.030404 7.772166 19 6 0 2.981167 4.681844 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362888 10.063663 22 6 0 0.820028 5.787037 10.912854 23 6 0 2.016334 5.273700 10.389925 24 6 0 2.265923 5.345693 9.012286 25 6 0 1.325497 5.920951 8.171945 26 6 0 0.071826 9.645958 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997286 11.884480 6.084742 33 1 0 0.801804 12.632160 3.523085 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733843 7.070019 8.960872 37 1 0 -1.020675 6.776269 10.485666 38 1 0 0.630842 5.739757 11.979821 39 1 0 3.190884 4.948681 8.607843 40 1 0 1.514002 5.969813 7.105385 41 1 0 1.960988 8.672033 2.421736 42 1 0 0.462294 10.806136 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087869 4.836171 45 1 0 -0.251745 10.115179 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265124 6.519465 3.637551 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884227 5.610093 2.852444 0.000000 6 N 5.938700 5.186196 6.195533 3.086660 1.350503 7 N 7.633026 5.326152 5.677845 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179110 10 C 7.218944 5.844677 6.183132 4.074169 2.083204 11 C 6.596123 4.018627 5.280931 3.827115 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268613 17 C 1.714636 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775469 4.072176 5.347669 19 C 8.188864 11.582968 12.242062 7.976604 9.179389 20 C 3.982864 7.642705 9.471928 4.748864 6.060381 21 C 4.699270 8.734471 10.829027 6.071514 7.054134 22 C 6.073826 9.959785 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898622 5.606798 7.152356 25 C 4.981853 7.997026 8.962257 4.468928 6.128796 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919653 6.823297 4.796608 3.125399 33 H 6.777014 3.412370 5.102602 4.320778 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746292 11.360552 6.574123 7.303932 38 H 6.770109 10.822129 12.673217 7.979480 8.812692 39 H 7.122449 9.755100 9.735489 5.794979 7.480477 40 H 4.926404 7.377018 7.952411 3.621978 5.632812 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471312 2.630699 5.189938 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289934 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975812 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434925 3.603324 3.376463 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364936 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038613 8.044449 2.306737 7.760532 7.354306 18 C 5.252825 7.378637 1.378670 6.862467 6.560366 19 C 8.261211 10.413670 6.486659 1.163213 9.127021 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555425 8.807143 3.732662 4.832392 7.736367 22 C 7.280694 9.532489 4.877858 3.510305 8.355120 23 C 7.207140 9.422953 5.089863 2.592214 8.191085 24 C 6.385477 8.562447 4.252120 3.510837 7.373183 25 C 5.552377 7.754977 2.871219 4.833496 6.672477 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397582 4.502673 5.181883 11.508990 4.787743 28 C 5.483278 5.080318 6.531367 12.821912 5.635123 29 C 6.175890 5.530414 7.208054 13.915185 6.306059 30 C 5.916256 5.428603 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365996 12.571947 5.434542 32 H 2.101061 2.151171 6.370653 9.683560 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057380 1.907183 8.163211 4.410035 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908761 8.932598 3.350793 7.717427 8.207880 37 H 6.922209 9.125036 4.073556 5.635898 8.125609 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645892 8.713649 4.891959 3.494514 7.515511 40 H 5.142872 7.242475 2.525493 5.647372 6.241323 41 H 4.189016 4.576918 4.923686 10.699238 4.595903 42 H 7.123775 6.257280 8.281066 14.916149 7.131738 43 H 6.713190 6.094336 7.452678 14.704719 6.975834 44 H 3.262785 3.955136 4.085947 10.978860 4.118085 45 H 2.525233 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985373 2.990122 9.638215 6.683623 47 H 6.642789 7.932571 3.470416 10.546429 7.752841 48 H 6.086693 6.954837 4.179219 11.326924 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394365 8.972015 8.927985 8.919926 9.263365 20 C 7.400312 5.369020 5.282776 4.933532 5.478279 21 C 8.386928 6.411910 6.528316 6.146298 6.769050 22 C 9.269076 7.492020 7.594898 7.344595 7.885183 23 C 9.275474 7.683388 7.628970 7.543356 7.934262 24 C 8.393190 6.839675 6.597864 6.599029 6.872938 25 C 7.414695 5.641185 5.342655 5.237057 5.562505 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622774 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414292 2.665912 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877008 4.951738 5.671655 37 H 8.625785 6.564970 6.820682 6.312893 7.046764 38 H 10.104173 8.352780 8.556453 8.275306 8.863554 39 H 8.646083 7.296829 6.938988 7.074720 7.214819 40 H 6.869300 5.155131 4.627021 4.613641 4.791254 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763000 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907191 9.546559 30 C 5.875451 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956499 7.074026 8.928407 7.173688 33 H 5.731542 7.623351 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883550 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008905 9.885334 6.130770 45 H 2.556636 3.927246 3.540249 8.132813 4.485816 46 H 2.766988 4.796138 4.187585 8.573780 5.083940 47 H 2.690421 4.482093 4.395357 9.435867 5.582050 48 H 3.436362 5.706847 5.403191 10.241514 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031112 7.922389 6.712239 27 C 8.698119 9.605305 9.359043 8.136728 7.052731 28 C 10.081368 10.988523 10.717451 9.472950 8.413586 29 C 10.846738 11.853572 11.708558 10.518361 9.377563 30 C 10.332328 11.439319 11.457319 10.361675 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949487 8.401455 8.133953 7.370473 6.859923 33 H 9.105788 10.072970 10.137826 9.239457 8.180860 34 H 5.103130 5.998762 5.846267 4.729817 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388699 6.406029 42 H 11.923802 12.919531 12.745441 11.534536 10.415734 43 H 11.065140 12.224328 12.325074 11.274980 10.012227 44 H 7.095273 8.254005 8.567307 7.791110 6.554741 45 H 5.426177 6.526803 6.825711 6.107298 4.917466 46 H 6.440691 7.428282 7.307524 6.150618 4.920044 47 H 6.779491 7.936287 8.091809 7.127125 5.814766 48 H 7.831952 8.934990 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616178 6.435979 7.197649 7.207269 33 H 3.174601 3.708362 4.122246 4.110020 3.623807 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340723 9.143867 10.514491 11.166439 10.527539 38 H 10.055672 10.629300 12.014886 12.850671 12.390308 39 H 8.144530 8.173835 9.455336 10.592923 10.578241 40 H 5.893344 6.117176 7.455028 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474569 0.000000 36 H 7.860998 8.761236 8.544457 5.215892 5.207856 37 H 9.150462 8.404873 9.278492 5.631481 6.818170 38 H 11.044729 9.156556 10.911041 7.022248 8.942662 39 H 9.441059 7.424394 9.518315 5.019090 8.084063 40 H 7.126744 6.495514 7.597826 2.752046 5.630495 41 H 3.369655 5.280525 4.270748 3.172617 4.523839 42 H 3.390749 7.978825 4.877101 6.933497 6.066688 43 H 2.136509 7.995355 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673733 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426930 6.270678 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887414 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324201 5.425713 42 H 11.096141 12.249487 13.922013 11.567484 9.485512 43 H 9.734762 11.177397 13.144232 11.543555 9.235675 44 H 6.030592 7.107245 9.061288 8.306228 6.113454 45 H 4.832621 5.528789 7.345089 6.678500 4.606657 46 H 5.807056 6.876300 8.453197 6.377319 4.041515 47 H 5.372201 6.965004 8.864989 7.545806 5.158468 48 H 6.702993 8.111928 9.924022 8.087213 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904941 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661783603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000025 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3152 1521. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000076 0.000000757 0.000000247 2 9 0.000000285 0.000001117 0.000000684 3 9 -0.000000475 0.000000344 -0.000000115 4 8 -0.000000177 -0.000000030 -0.000000110 5 7 0.000000721 0.000000061 0.000000252 6 7 0.000000899 -0.000000725 0.000000177 7 7 0.000000830 -0.000000457 0.000000327 8 7 -0.000000288 0.000000057 -0.000000026 9 7 -0.000000399 -0.000002063 -0.000001142 10 6 0.000000951 -0.000000865 0.000000342 11 6 0.000001025 -0.000000124 0.000000417 12 6 0.000000402 0.000000099 0.000000421 13 6 0.000000087 0.000000355 0.000000113 14 6 -0.000000226 0.000000699 0.000000194 15 6 -0.000000592 0.000000783 -0.000000025 16 6 -0.000000021 0.000000467 0.000000063 17 6 0.000000027 0.000000257 0.000000135 18 6 -0.000000116 -0.000000054 -0.000000096 19 6 -0.000000376 -0.000001737 -0.000000985 20 6 -0.000000216 -0.000000486 -0.000000245 21 6 -0.000000011 -0.000000623 -0.000000346 22 6 -0.000000036 -0.000001061 -0.000000530 23 6 -0.000000378 -0.000001253 -0.000000768 24 6 -0.000000462 -0.000001157 -0.000000780 25 6 -0.000000388 -0.000000780 -0.000000523 26 6 -0.000000030 0.000000537 0.000000262 27 6 -0.000000229 0.000000363 -0.000000004 28 6 -0.000000227 0.000000484 0.000000131 29 6 -0.000000147 0.000000922 0.000000322 30 6 0.000000088 0.000001110 0.000000462 31 6 0.000000170 0.000000884 0.000000527 32 1 0.000001045 -0.000001131 0.000000098 33 1 0.000000953 0.000000145 0.000000679 34 1 -0.000000156 -0.000000152 -0.000000164 35 1 -0.000000059 0.000000922 0.000000395 36 1 0.000000059 0.000000280 0.000000159 37 1 0.000000130 -0.000000423 -0.000000129 38 1 0.000000040 -0.000001165 -0.000000509 39 1 -0.000000632 -0.000001347 -0.000000944 40 1 -0.000000539 -0.000000604 -0.000000598 41 1 -0.000000327 0.000000046 -0.000000199 42 1 -0.000000160 0.000001037 0.000000367 43 1 0.000000195 0.000001391 0.000000736 44 1 0.000000643 0.000000471 0.000000547 45 1 0.000000534 0.000000053 0.000000376 46 1 -0.000000829 0.000000539 -0.000000245 47 1 -0.000000814 0.000001048 0.000000002 48 1 -0.000000698 0.000001008 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 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 0.000000164 RMS 0.000000035 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= 7.28D-12 DEPred=-2.03D-11 R=-3.59D-01 Trust test=-3.59D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.40844541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 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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=-1.040433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979476 6.699242 2 9 0 -1.993318 10.817161 2.790035 3 9 0 2.391342 9.345250 -0.041472 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110895 11.214548 5.090710 6 7 0 2.125528 10.941224 5.939046 7 7 0 2.681255 12.651177 4.565566 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199773 11.972320 10 6 0 3.039732 11.827517 5.584263 11 6 0 1.459743 12.231671 4.281613 12 6 0 -0.109701 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369734 7.119384 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183644 7.277668 8.054300 18 6 0 -0.864027 7.030404 7.772166 19 6 0 2.981159 4.681827 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110561 6.362922 10.063668 22 6 0 0.820042 5.787067 10.912859 23 6 0 2.016329 5.273688 10.389925 24 6 0 2.265901 5.345645 9.012281 25 6 0 1.325479 5.920908 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284806 1.974632 28 6 0 1.303031 9.709461 0.659615 29 6 0 0.339179 10.493157 0.044168 30 6 0 -0.779363 10.860556 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997280 11.884505 6.084721 33 1 0 0.801766 12.632182 3.523104 34 1 0 0.898483 7.980575 5.330079 35 1 0 -2.210874 8.979434 4.143983 36 1 0 -2.733838 7.070028 8.960875 37 1 0 -1.020641 6.776337 10.485673 38 1 0 0.630870 5.739816 11.979830 39 1 0 3.190847 4.948601 8.607834 40 1 0 1.513970 5.969743 7.105376 41 1 0 1.960997 8.672039 2.421739 42 1 0 0.462300 10.806141 -0.986511 43 1 0 -1.565889 11.471802 0.357050 44 1 0 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6.346395 9.526117 4.977102 5.927553 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188862 11.582970 12.242067 7.976607 9.179407 20 C 3.982864 7.642703 9.471930 4.748865 6.060389 21 C 4.699271 8.734458 10.829019 6.071503 7.054115 22 C 6.073827 9.959775 11.624414 6.958440 7.964896 23 C 6.764674 10.225737 11.204119 6.763247 8.012197 24 C 6.297184 9.316372 9.898637 5.606814 7.152397 25 C 4.981851 7.997037 8.962271 4.468945 6.128837 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006676 6.919642 6.823276 4.796612 3.125399 33 H 6.776994 3.412358 5.102634 4.320798 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257316 10.605958 6.040880 6.851072 37 H 4.423459 8.746269 11.360534 6.574102 7.303889 38 H 6.770110 10.822113 12.673204 7.979465 8.812666 39 H 7.122447 9.755120 9.735514 5.795004 7.480539 40 H 4.926399 7.377039 7.952438 3.622014 5.632879 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150746 2.316429 6.159332 3.361936 2.072204 45 H 3.497288 3.846048 6.772763 2.721189 2.044555 46 H 4.208519 4.651710 5.471317 2.630698 5.189941 47 H 3.463545 4.388897 6.572888 3.945792 5.962633 48 H 4.611351 3.467522 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194542 11.289973 7.632506 0.000000 10 C 1.321801 1.358184 5.749638 9.975852 0.000000 11 C 2.203544 1.322386 5.676601 11.356868 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051326 5.733610 15 C 5.743625 6.945686 3.172179 10.364929 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044445 2.306737 7.760531 7.354310 18 C 5.252836 7.378645 1.378670 6.862467 6.560378 19 C 8.261237 10.413706 6.486658 1.163213 9.127058 20 C 5.643491 7.883096 2.462904 5.393121 6.869695 21 C 6.555413 8.807128 3.732658 4.832393 7.736357 22 C 7.280689 9.532483 4.877856 3.510305 8.355118 23 C 7.207164 9.422983 5.089862 2.592214 8.191118 24 C 6.385529 8.562510 4.252122 3.510837 7.373248 25 C 5.552429 7.755035 2.871222 4.833496 6.672538 26 C 4.023512 4.382583 4.427012 11.345340 4.659428 27 C 4.397565 4.502679 5.181884 11.508994 4.787733 28 C 5.483260 5.080320 6.531368 12.821916 5.635109 29 C 6.175873 5.530408 7.208054 13.915189 6.306042 30 C 5.916241 5.428592 6.690524 13.790192 6.208603 31 C 4.909029 4.873723 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370671 9.683610 1.081944 33 H 3.232408 2.149318 6.169885 12.299719 3.147119 34 H 3.262196 5.057398 1.907185 8.163214 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932591 3.350793 7.717423 8.207882 37 H 6.922173 9.124990 4.073550 5.635899 8.125569 38 H 8.110469 10.341290 5.835947 3.493214 9.152376 39 H 6.645966 8.713741 4.891963 3.494513 7.515604 40 H 5.142952 7.242564 2.525499 5.647372 6.241414 41 H 4.189000 4.576931 4.923688 10.699242 4.595897 42 H 7.123757 6.257274 8.281067 14.916153 7.131721 43 H 6.713177 6.094322 7.452677 14.704722 6.975818 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985385 2.990118 9.638205 6.683627 47 H 6.642789 7.932575 3.470413 10.546420 7.752844 48 H 6.086687 6.954841 4.179216 11.326917 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522577 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394390 8.972020 8.927988 8.919925 9.263359 20 C 7.400321 5.369018 5.282776 4.933532 5.478277 21 C 8.386908 6.411888 6.528304 6.146294 6.769053 22 C 9.269065 7.492003 7.594888 7.344592 7.885183 23 C 9.275494 7.683391 7.628972 7.543355 7.934256 24 C 8.393240 6.839697 6.597878 6.599031 6.872927 25 C 7.414742 5.641208 5.342670 5.237060 5.562495 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414308 2.665914 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625737 6.564929 6.820659 6.312885 7.046770 38 H 10.104145 8.352754 8.556437 8.275302 8.863557 39 H 8.646157 7.296866 6.939010 7.074724 7.214805 40 H 6.869376 5.155175 4.627050 4.613647 4.791236 41 H 4.047390 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944581 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224457 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074043 8.928453 7.173714 33 H 5.731540 7.623335 7.225602 11.307139 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521823 8.787493 8.671942 13.627234 9.876278 44 H 3.379877 5.139678 5.008895 9.885336 6.130765 45 H 2.556636 3.927237 3.540243 8.132815 4.485813 46 H 2.766988 4.796141 4.187584 8.573772 5.083936 47 H 2.690422 4.482101 4.395359 9.435859 5.582049 48 H 3.436362 5.706850 5.403190 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077336 9.031114 7.922403 6.712253 27 C 8.698109 9.605297 9.359046 8.136742 7.052746 28 C 10.081359 10.988516 10.717454 9.472964 8.413600 29 C 10.846728 11.853563 11.708560 10.518374 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131652 31 C 8.978968 10.109966 10.189791 9.146840 7.884967 32 H 7.949481 8.401458 8.133993 7.370548 6.859992 33 H 9.105764 10.072955 10.137842 9.239501 8.180902 34 H 5.103120 5.998755 5.846269 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252799 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247573 9.040131 8.662785 7.388715 6.406045 42 H 11.923792 12.919523 12.745443 11.534549 10.415747 43 H 11.065128 12.224319 12.325075 11.274992 10.012239 44 H 7.095247 8.253985 8.567306 7.791128 6.554759 45 H 5.426152 6.526784 6.825712 6.107318 4.917488 46 H 6.440692 7.428282 7.307516 6.150604 4.920030 47 H 6.779500 7.936292 8.091803 7.127108 5.814750 48 H 7.831952 8.934988 8.934999 7.822200 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435960 7.197628 7.207250 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340701 9.143847 10.514471 11.166419 10.527517 38 H 10.055657 10.629286 12.014872 12.850656 12.390293 39 H 8.144552 8.173860 9.455360 10.592946 10.578262 40 H 5.893370 6.117205 7.455054 8.467708 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041101 4.991188 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761244 8.544437 5.215891 5.207856 37 H 9.150439 8.404837 9.278441 5.631463 6.818161 38 H 11.044713 9.156540 10.911010 7.022236 8.942658 39 H 9.441080 7.424500 9.518383 5.019112 8.084069 40 H 7.126767 6.495612 7.597895 2.752081 5.630501 41 H 3.369655 5.280514 4.270779 3.172618 4.523839 42 H 3.390749 7.978802 4.877119 6.933497 6.066686 43 H 2.136509 7.995335 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270694 2.645807 3.063032 47 H 4.426062 8.601742 6.839901 3.873998 2.512152 48 H 3.062204 7.887409 5.749565 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312209 0.000000 38 H 4.712199 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804027 10.085845 7.324227 5.425744 42 H 11.096140 12.249467 13.921999 11.567506 9.485536 43 H 9.734758 11.177374 13.144216 11.543575 9.235696 44 H 6.030575 7.107200 9.061258 8.306260 6.113490 45 H 4.832611 5.528744 7.345059 6.678533 4.606699 46 H 5.807060 6.876306 8.453199 6.377300 4.041491 47 H 5.372210 6.965022 8.865000 7.545782 5.158438 48 H 6.702998 8.111931 9.924023 8.087200 5.702649 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824723 48 H 3.557341 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658671884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000050 0.000000709 0.000000382 2 9 0.000000336 0.000001103 0.000000670 3 9 -0.000000445 0.000000327 -0.000000125 4 8 -0.000000128 -0.000000068 -0.000000107 5 7 0.000000688 -0.000000379 0.000000457 6 7 0.000000620 -0.000000445 0.000000133 7 7 0.000001298 -0.000000547 0.000000465 8 7 -0.000000152 0.000000083 -0.000000162 9 7 -0.000000429 -0.000002054 -0.000001169 10 6 0.000000959 -0.000000733 0.000000121 11 6 0.000000822 -0.000000149 0.000000553 12 6 0.000000579 0.000000254 0.000000349 13 6 -0.000000014 0.000000311 0.000000194 14 6 -0.000000164 0.000000645 0.000000177 15 6 -0.000000687 0.000000842 -0.000000015 16 6 -0.000000166 0.000000426 0.000000170 17 6 -0.000000099 0.000000294 0.000000113 18 6 -0.000000154 -0.000000024 -0.000000131 19 6 -0.000000361 -0.000001708 -0.000000970 20 6 -0.000000164 -0.000000483 -0.000000356 21 6 -0.000000066 -0.000000656 -0.000000267 22 6 -0.000000122 -0.000001051 -0.000000511 23 6 -0.000000242 -0.000001340 -0.000000731 24 6 -0.000000449 -0.000001132 -0.000000754 25 6 -0.000000400 -0.000000700 -0.000000596 26 6 -0.000000026 0.000000526 0.000000194 27 6 -0.000000216 0.000000323 0.000000033 28 6 -0.000000291 0.000000553 0.000000039 29 6 -0.000000103 0.000000892 0.000000332 30 6 0.000000073 0.000001087 0.000000574 31 6 0.000000093 0.000000924 0.000000437 32 1 0.000001010 -0.000001151 0.000000090 33 1 0.000000886 0.000000234 0.000000563 34 1 -0.000000178 -0.000000131 -0.000000159 35 1 -0.000000021 0.000000957 0.000000394 36 1 0.000000010 0.000000295 0.000000125 37 1 0.000000136 -0.000000478 -0.000000119 38 1 0.000000015 -0.000001181 -0.000000496 39 1 -0.000000610 -0.000001324 -0.000000962 40 1 -0.000000507 -0.000000606 -0.000000559 41 1 -0.000000343 0.000000043 -0.000000167 42 1 -0.000000160 0.000001041 0.000000365 43 1 0.000000200 0.000001393 0.000000728 44 1 0.000000653 0.000000466 0.000000612 45 1 0.000000541 0.000000050 0.000000309 46 1 -0.000000789 0.000000538 -0.000000228 47 1 -0.000000789 0.000001040 -0.000000015 48 1 -0.000000693 0.000000986 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000033 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= -5.05D-11 DEPred=-1.04D-11 R= 4.85D+00 Trust test= 4.85D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.16194666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.520910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699242 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110903 11.214541 5.090712 6 7 0 2.125525 10.941217 5.939061 7 7 0 2.681282 12.651148 4.565566 8 7 0 -0.489328 7.380103 6.492307 9 7 0 3.766285 4.199794 11.972321 10 6 0 3.039742 11.827497 5.584275 11 6 0 1.459768 12.231652 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681844 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362889 10.063664 22 6 0 0.820028 5.787039 10.912854 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265922 5.345691 9.012286 25 6 0 1.325497 5.920949 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997286 11.884480 6.084741 33 1 0 0.801802 12.632161 3.523087 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070018 8.960871 37 1 0 -1.020674 6.776272 10.485666 38 1 0 0.630843 5.739760 11.979822 39 1 0 3.190883 4.948678 8.607843 40 1 0 1.514001 5.969811 7.105385 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087869 4.836171 45 1 0 -0.251745 10.115179 6.146550 46 1 0 -0.490044 6.497025 3.635560 47 1 0 -2.265124 6.519465 3.637551 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852445 0.000000 6 N 5.938701 5.186196 6.195532 3.086659 1.350503 7 N 7.633026 5.326151 5.677846 4.515762 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179110 10 C 7.218945 5.844677 6.183132 4.074169 2.083204 11 C 6.596123 4.018627 5.280931 3.827115 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714636 6.346401 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347669 19 C 8.188864 11.582968 12.242063 7.976604 9.179389 20 C 3.982864 7.642705 9.471928 4.748864 6.060381 21 C 4.699270 8.734470 10.829027 6.071513 7.054133 22 C 6.073826 9.959784 11.624421 6.958448 7.964906 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898623 5.606799 7.152357 25 C 4.981853 7.997027 8.962257 4.468928 6.128798 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919652 6.823296 4.796608 3.125399 33 H 6.777014 3.412370 5.102604 4.320778 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746291 11.360551 6.574122 7.303930 38 H 6.770109 10.822128 12.673217 7.979479 8.812691 39 H 7.122449 9.755101 9.735490 5.794980 7.480479 40 H 4.926403 7.377019 7.952413 3.621979 5.632814 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497297 3.846045 6.772765 2.721191 2.044554 46 H 4.208513 4.651707 5.471312 2.630699 5.189938 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611345 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289935 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975813 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434926 3.603325 3.376463 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172183 10.364936 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991321 17 C 6.038613 8.044450 2.306737 7.760532 7.354307 18 C 5.252826 7.378637 1.378670 6.862467 6.560366 19 C 8.261211 10.413671 6.486659 1.163213 9.127022 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555425 8.807142 3.732661 4.832392 7.736367 22 C 7.280694 9.532488 4.877858 3.510305 8.355119 23 C 7.207140 9.422954 5.089863 2.592214 8.191086 24 C 6.385478 8.562449 4.252120 3.510837 7.373185 25 C 5.552378 7.754979 2.871219 4.833496 6.672478 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397581 4.502674 5.181883 11.508990 4.787742 28 C 5.483277 5.080318 6.531367 12.821912 5.635123 29 C 6.175889 5.530414 7.208054 13.915185 6.306058 30 C 5.916255 5.428602 6.690524 13.790189 6.208618 31 C 4.909040 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370653 9.683561 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908762 8.932598 3.350793 7.717427 8.207880 37 H 6.922208 9.125034 4.073556 5.635898 8.125607 38 H 8.110489 10.341314 5.835951 3.493214 9.152396 39 H 6.645894 8.713652 4.891959 3.494514 7.515514 40 H 5.142874 7.242478 2.525493 5.647372 6.241326 41 H 4.189015 4.576919 4.923686 10.699238 4.595902 42 H 7.123774 6.257280 8.281066 14.916149 7.131738 43 H 6.713190 6.094336 7.452678 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525233 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985374 2.990123 9.638215 6.683623 47 H 6.642789 7.932571 3.470416 10.546429 7.752841 48 H 6.086693 6.954837 4.179219 11.326924 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394365 8.972014 8.927985 8.919926 9.263365 20 C 7.400312 5.369020 5.282776 4.933532 5.478279 21 C 8.386927 6.411909 6.528315 6.146298 6.769051 22 C 9.269075 7.492019 7.594897 7.344595 7.885183 23 C 9.275474 7.683387 7.628970 7.543356 7.934262 24 C 8.393191 6.839675 6.597865 6.599029 6.872938 25 C 7.414696 5.641185 5.342656 5.237058 5.562505 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752298 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414292 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877008 4.951738 5.671655 37 H 8.625782 6.564968 6.820681 6.312892 7.046764 38 H 10.104172 8.352779 8.556452 8.275306 8.863555 39 H 8.646085 7.296830 6.938988 7.074720 7.214819 40 H 6.869303 5.155133 4.627022 4.613641 4.791254 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956500 7.074027 8.928408 7.173689 33 H 5.731542 7.623350 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008905 9.885334 6.130770 45 H 2.556636 3.927246 3.540248 8.132813 4.485815 46 H 2.766988 4.796138 4.187585 8.573781 5.083940 47 H 2.690421 4.482093 4.395358 9.435867 5.582051 48 H 3.436362 5.706847 5.403191 10.241514 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922390 6.712240 27 C 8.698119 9.605304 9.359043 8.136728 7.052732 28 C 10.081368 10.988523 10.717451 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377563 30 C 10.332328 11.439318 11.457319 10.361676 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949486 8.401454 8.133953 7.370475 6.859925 33 H 9.105787 10.072969 10.137826 9.239459 8.180862 34 H 5.103129 5.998762 5.846267 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065139 12.224328 12.325074 11.274980 10.012228 44 H 7.095272 8.254004 8.567306 7.791110 6.554742 45 H 5.426175 6.526802 6.825711 6.107299 4.917466 46 H 6.440691 7.428283 7.307524 6.150618 4.920044 47 H 6.779492 7.936287 8.091810 7.127125 5.814766 48 H 7.831952 8.934990 8.935005 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435978 7.197648 7.207268 33 H 3.174601 3.708364 4.122247 4.110021 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340722 9.143866 10.514490 11.166438 10.527538 38 H 10.055671 10.629300 12.014886 12.850670 12.390308 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893345 6.117178 7.455029 8.467685 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041090 4.991172 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761237 8.544456 5.215892 5.207856 37 H 9.150461 8.404871 9.278490 5.631481 6.818169 38 H 11.044728 9.156555 10.911040 7.022248 8.942662 39 H 9.441060 7.424397 9.518317 5.019090 8.084063 40 H 7.126745 6.495517 7.597829 2.752047 5.630495 41 H 3.369655 5.280524 4.270750 3.172618 4.523839 42 H 3.390749 7.978824 4.877102 6.933497 6.066688 43 H 2.136509 7.995354 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270679 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085857 7.324202 5.425714 42 H 11.096141 12.249487 13.922013 11.567484 9.485513 43 H 9.734762 11.177396 13.144231 11.543556 9.235676 44 H 6.030592 7.107243 9.061287 8.306229 6.113455 45 H 4.832621 5.528787 7.345087 6.678501 4.606658 46 H 5.807056 6.876300 8.453197 6.377319 4.041514 47 H 5.372202 6.965005 8.864990 7.545806 5.158467 48 H 6.702993 8.111928 9.924022 8.087213 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904941 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661621139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000757 0.000000264 2 9 0.000000295 0.000001112 0.000000682 3 9 -0.000000469 0.000000341 -0.000000117 4 8 -0.000000173 -0.000000032 -0.000000113 5 7 0.000000776 0.000000035 0.000000270 6 7 0.000000849 -0.000000710 0.000000197 7 7 0.000000853 -0.000000478 0.000000327 8 7 -0.000000263 0.000000054 -0.000000024 9 7 -0.000000398 -0.000002067 -0.000001140 10 6 0.000000948 -0.000000862 0.000000317 11 6 0.000000958 -0.000000109 0.000000408 12 6 0.000000427 0.000000130 0.000000408 13 6 0.000000072 0.000000336 0.000000127 14 6 -0.000000210 0.000000686 0.000000186 15 6 -0.000000611 0.000000791 -0.000000028 16 6 -0.000000041 0.000000463 0.000000097 17 6 0.000000027 0.000000267 0.000000115 18 6 -0.000000110 -0.000000054 -0.000000110 19 6 -0.000000377 -0.000001729 -0.000000985 20 6 -0.000000212 -0.000000479 -0.000000274 21 6 -0.000000014 -0.000000630 -0.000000329 22 6 -0.000000048 -0.000001057 -0.000000532 23 6 -0.000000363 -0.000001263 -0.000000770 24 6 -0.000000467 -0.000001149 -0.000000775 25 6 -0.000000384 -0.000000773 -0.000000532 26 6 -0.000000032 0.000000538 0.000000251 27 6 -0.000000229 0.000000357 0.000000008 28 6 -0.000000235 0.000000496 0.000000116 29 6 -0.000000143 0.000000918 0.000000324 30 6 0.000000086 0.000001106 0.000000482 31 6 0.000000162 0.000000887 0.000000513 32 1 0.000001060 -0.000001136 0.000000112 33 1 0.000000956 0.000000152 0.000000678 34 1 -0.000000165 -0.000000145 -0.000000165 35 1 -0.000000054 0.000000929 0.000000395 36 1 0.000000045 0.000000280 0.000000161 37 1 0.000000129 -0.000000431 -0.000000126 38 1 0.000000036 -0.000001165 -0.000000509 39 1 -0.000000632 -0.000001345 -0.000000949 40 1 -0.000000535 -0.000000608 -0.000000589 41 1 -0.000000332 0.000000046 -0.000000194 42 1 -0.000000160 0.000001038 0.000000365 43 1 0.000000195 0.000001391 0.000000735 44 1 0.000000647 0.000000467 0.000000560 45 1 0.000000538 0.000000055 0.000000363 46 1 -0.000000822 0.000000540 -0.000000242 47 1 -0.000000809 0.000001047 -0.000000001 48 1 -0.000000696 0.000001003 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000029 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 1.77D-11 DEPred=-9.52D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.55574379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 0.00000 0.00000 0.00000 0.00000 -1.11083 D35 1.00332 0.00000 0.00000 0.00000 0.00000 1.00333 D36 -1.13853 0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 0.00000 0.00000 0.00000 0.00000 0.97598 D38 3.09013 0.00000 0.00000 0.00000 0.00000 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 -0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07153 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34384 -0.00000 0.00000 -0.00001 -0.00001 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86768 -0.00000 0.00000 -0.00001 -0.00001 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86930 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27337 -0.00000 0.00000 -0.00002 -0.00002 -0.27340 D75 -0.28804 -0.00000 0.00000 -0.00002 -0.00002 -0.28806 D76 2.85247 -0.00000 0.00000 -0.00002 -0.00002 2.85244 D77 3.13057 -0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.638348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681259 12.651172 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972320 10 6 0 3.039734 11.827514 5.584265 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030404 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273690 10.389925 24 6 0 2.265905 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339178 10.493156 0.044167 30 6 0 -0.779364 10.860556 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997281 11.884502 6.084724 33 1 0 0.801771 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070026 8.960874 37 1 0 -1.020647 6.776326 10.485672 38 1 0 0.630865 5.739806 11.979829 39 1 0 3.190853 4.948614 8.607836 40 1 0 1.513975 5.969755 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357050 44 1 0 -0.941710 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635563 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884221 5.610090 2.852449 0.000000 6 N 5.938701 5.186190 6.195516 3.086656 1.350503 7 N 7.633018 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179127 10 C 7.218943 5.844668 6.183121 4.074174 2.083204 11 C 6.596112 4.018618 5.280942 3.827128 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268614 17 C 1.714637 6.346396 9.526117 4.977103 5.927554 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012196 24 C 6.297184 9.316370 9.898635 5.606811 7.152391 25 C 4.981851 7.997036 8.962269 4.468942 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006676 6.919644 6.823279 4.796611 3.125399 33 H 6.776997 3.412360 5.102630 4.320795 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746273 11.360537 6.574105 7.303897 38 H 6.770110 10.822116 12.673207 7.979468 8.812672 39 H 7.122447 9.755117 9.735510 5.795000 7.480529 40 H 4.926400 7.377035 7.952433 3.622008 5.632868 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150749 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846047 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194539 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945685 3.172180 10.364930 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261234 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883095 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207161 9.422979 5.089862 2.592214 8.191114 24 C 6.385521 8.562501 4.252122 3.510837 7.373238 25 C 5.552421 7.755026 2.871221 4.833496 6.672529 26 C 4.023513 4.382583 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080319 6.531368 12.821916 5.635111 29 C 6.175875 5.530409 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365997 12.571949 5.434532 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163213 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932593 3.350793 7.717424 8.207882 37 H 6.922180 9.124998 4.073551 5.635899 8.125576 38 H 8.110474 10.341296 5.835948 3.493214 9.152381 39 H 6.645955 8.713727 4.891962 3.494513 7.515590 40 H 5.142939 7.242550 2.525498 5.647372 6.241400 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257275 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638207 6.683626 47 H 6.642788 7.932575 3.470413 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269067 7.492007 7.594890 7.344592 7.885183 23 C 9.275492 7.683391 7.628972 7.543355 7.934257 24 C 8.393232 6.839693 6.597876 6.599030 6.872929 25 C 7.414735 5.641205 5.342668 5.237060 5.562496 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951738 5.671659 37 H 8.625745 6.564936 6.820663 6.312886 7.046769 38 H 10.104151 8.352759 8.556440 8.275302 8.863557 39 H 8.646145 7.296860 6.939007 7.074724 7.214807 40 H 6.869364 5.155168 4.627045 4.613646 4.791239 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956507 7.074041 8.928447 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675482 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885336 6.130766 45 H 2.556636 3.927239 3.540245 8.132815 4.485813 46 H 2.766988 4.796140 4.187584 8.573773 5.083936 47 H 2.690422 4.482099 4.395358 9.435860 5.582049 48 H 3.436362 5.706850 5.403190 10.241508 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133988 7.370537 6.859982 33 H 9.105769 10.072958 10.137840 9.239495 8.180895 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567306 7.791125 6.554756 45 H 5.426156 6.526788 6.825712 6.107315 4.917484 46 H 6.440692 7.428282 7.307518 6.150606 4.920033 47 H 6.779499 7.936291 8.091804 7.127111 5.814752 48 H 7.831952 8.934989 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708386 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173856 9.455357 10.592942 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761244 8.544441 5.215892 5.207856 37 H 9.150443 8.404844 9.278450 5.631466 6.818163 38 H 11.044716 9.156544 10.911016 7.022239 8.942659 39 H 9.441077 7.424484 9.518373 5.019108 8.084068 40 H 7.126763 6.495596 7.597884 2.752075 5.630500 41 H 3.369655 5.280515 4.270775 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426933 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324223 5.425739 42 H 11.096140 12.249471 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030578 7.107208 9.061263 8.306255 6.113484 45 H 4.832613 5.528752 7.345064 6.678528 4.606692 46 H 5.807059 6.876304 8.453198 6.377303 4.041495 47 H 5.372209 6.965019 8.864998 7.545786 5.158443 48 H 6.702997 8.111931 9.924022 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658966837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000012 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000713 0.000000355 2 9 0.000000333 0.000001106 0.000000671 3 9 -0.000000450 0.000000329 -0.000000124 4 8 -0.000000141 -0.000000061 -0.000000109 5 7 0.000000719 -0.000000266 0.000000388 6 7 0.000000661 -0.000000482 0.000000169 7 7 0.000001172 -0.000000509 0.000000363 8 7 -0.000000161 0.000000074 -0.000000131 9 7 -0.000000376 -0.000002087 -0.000001120 10 6 0.000000949 -0.000000808 0.000000202 11 6 0.000000857 -0.000000150 0.000000549 12 6 0.000000551 0.000000217 0.000000355 13 6 0.000000003 0.000000318 0.000000185 14 6 -0.000000163 0.000000648 0.000000176 15 6 -0.000000676 0.000000834 -0.000000015 16 6 -0.000000192 0.000000442 0.000000144 17 6 -0.000000068 0.000000289 0.000000104 18 6 -0.000000147 -0.000000033 -0.000000107 19 6 -0.000000582 -0.000001574 -0.000001170 20 6 -0.000000185 -0.000000470 -0.000000373 21 6 -0.000000033 -0.000000676 -0.000000223 22 6 0.000000013 -0.000001110 -0.000000559 23 6 -0.000000194 -0.000001366 -0.000000682 24 6 -0.000000470 -0.000001143 -0.000000610 25 6 -0.000000348 -0.000000734 -0.000000565 26 6 -0.000000019 0.000000523 0.000000204 27 6 -0.000000218 0.000000326 0.000000032 28 6 -0.000000282 0.000000543 0.000000049 29 6 -0.000000104 0.000000895 0.000000328 30 6 0.000000069 0.000001092 0.000000564 31 6 0.000000096 0.000000920 0.000000447 32 1 0.000001031 -0.000001141 0.000000097 33 1 0.000000920 0.000000210 0.000000600 34 1 -0.000000170 -0.000000133 -0.000000157 35 1 -0.000000024 0.000000955 0.000000396 36 1 0.000000006 0.000000290 0.000000138 37 1 0.000000114 -0.000000475 -0.000000122 38 1 -0.000000001 -0.000001179 -0.000000530 39 1 -0.000000636 -0.000001300 -0.000000967 40 1 -0.000000509 -0.000000594 -0.000000577 41 1 -0.000000345 0.000000045 -0.000000171 42 1 -0.000000160 0.000001041 0.000000364 43 1 0.000000200 0.000001393 0.000000728 44 1 0.000000650 0.000000470 0.000000608 45 1 0.000000539 0.000000050 0.000000317 46 1 -0.000000795 0.000000541 -0.000000230 47 1 -0.000000792 0.000001040 -0.000000013 48 1 -0.000000693 0.000000989 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000039 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= 2.05D-11 DEPred=-6.64D-12 R=-3.08D+00 Trust test=-3.08D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.24538881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 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0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.443082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979470 6.699243 2 9 0 -1.993318 10.817170 2.790037 3 9 0 2.391328 9.345234 -0.041479 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110907 11.214541 5.090710 6 7 0 2.125527 10.941217 5.939061 7 7 0 2.681290 12.651142 4.565561 8 7 0 -0.489328 7.380106 6.492309 9 7 0 3.766286 4.199797 11.972322 10 6 0 3.039747 11.827493 5.584274 11 6 0 1.459775 12.231648 4.281602 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352529 8.344517 4.379680 15 6 0 -1.369749 7.119393 3.455924 16 6 0 -1.475309 7.895682 5.810245 17 6 0 -2.183649 7.277659 8.054299 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981168 4.681846 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110586 6.362873 10.063662 22 6 0 0.820020 5.787023 10.912853 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265930 5.345709 9.012289 25 6 0 1.325504 5.920966 8.171948 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188353 9.284799 1.974628 28 6 0 1.303021 9.709452 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779368 10.860558 0.785695 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997290 11.884477 6.084740 33 1 0 0.801811 12.632156 3.523080 34 1 0 0.898477 7.980579 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733846 7.070015 8.960871 37 1 0 -1.020689 6.776241 10.485664 38 1 0 0.630829 5.739731 11.979818 39 1 0 3.190897 4.948710 8.607848 40 1 0 1.514015 5.969840 7.105390 41 1 0 1.960986 8.672030 2.421734 42 1 0 0.462291 10.806134 -0.986515 43 1 0 -1.565891 11.471807 0.357050 44 1 0 -0.941701 11.087871 4.836171 45 1 0 -0.251743 10.115181 6.146550 46 1 0 -0.490048 6.497027 3.635561 47 1 0 -2.265128 6.519469 3.637554 48 1 0 -1.371480 7.427380 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610094 2.852444 0.000000 6 N 5.938704 5.186196 6.195536 3.086661 1.350503 7 N 7.633031 5.326152 5.677844 4.515759 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179108 10 C 7.218949 5.844677 6.183134 4.074169 2.083204 11 C 6.596128 4.018627 5.280928 3.827112 1.345686 12 C 4.088703 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715537 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977105 5.927562 18 C 2.543225 6.358972 8.775470 4.072177 5.347672 19 C 8.188863 11.582968 12.242063 7.976603 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734476 10.829032 6.071519 7.054146 22 C 6.073826 9.959789 11.624425 6.958453 7.964917 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297187 9.316357 9.898618 5.606793 7.152345 25 C 4.981854 7.997022 8.962253 4.468922 6.128785 26 C 5.267969 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611427 1.354431 4.068847 3.688101 3.682629 32 H 8.006678 6.919653 6.823300 4.796608 3.125399 33 H 6.777020 3.412370 5.102597 4.320774 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851085 37 H 4.423456 8.746302 11.360560 6.574132 7.303953 38 H 6.770108 10.822136 12.673224 7.979487 8.812708 39 H 7.122450 9.755093 9.735481 5.794970 7.480458 40 H 4.926405 7.377010 7.952402 3.621965 5.632790 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150770 2.316429 6.159329 3.361936 2.072205 45 H 3.497302 3.846044 6.772765 2.721191 2.044554 46 H 4.208511 4.651706 5.471310 2.630699 5.189938 47 H 3.463530 4.388896 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445850 0.000000 9 N 9.194513 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975809 0.000000 11 C 2.203544 1.322387 5.676591 11.356839 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297991 4.422653 2.970480 10.011690 4.295825 14 C 4.612093 5.903665 2.477581 10.051327 5.733608 15 C 5.743629 6.945679 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044454 2.306736 7.760532 7.354311 18 C 5.252827 7.378639 1.378670 6.862467 6.560368 19 C 8.261209 10.413668 6.486658 1.163213 9.127019 20 C 5.643477 7.883081 2.462904 5.393122 6.869676 21 C 6.555438 8.807157 3.732663 4.832392 7.736381 22 C 7.280705 9.532500 4.877860 3.510305 8.355131 23 C 7.207139 9.422952 5.089863 2.592214 8.191084 24 C 6.385464 8.562433 4.252119 3.510836 7.373168 25 C 5.552363 7.754962 2.871218 4.833495 6.672462 26 C 4.023525 4.382582 4.427012 11.345337 4.659436 27 C 4.397584 4.502672 5.181883 11.508990 4.787744 28 C 5.483281 5.080316 6.531367 12.821912 5.635125 29 C 6.175892 5.530413 7.208054 13.915185 6.306060 30 C 5.916257 5.428602 6.690524 13.790189 6.208619 31 C 4.909042 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683557 1.081944 33 H 3.232408 2.149318 6.169877 12.299694 3.147119 34 H 3.262191 5.057377 1.907183 8.163211 4.410034 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908766 8.932604 3.350793 7.717428 8.207885 37 H 6.922232 9.125060 4.073559 5.635897 8.125633 38 H 8.110507 10.341335 5.835952 3.493214 9.152416 39 H 6.645870 8.713624 4.891958 3.494514 7.515485 40 H 5.142846 7.242448 2.525490 5.647371 6.241295 41 H 4.189018 4.576916 4.923686 10.699238 4.595904 42 H 7.123777 6.257280 8.281066 14.916149 7.131740 43 H 6.713192 6.094336 7.452678 14.704719 6.975835 44 H 3.262785 3.955137 4.085946 10.978860 4.118085 45 H 2.525232 4.187278 2.767062 9.223662 3.752608 46 H 5.647847 6.985371 2.990124 9.638217 6.683623 47 H 6.642789 7.932569 3.470417 10.546430 7.752841 48 H 6.086695 6.954836 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522579 1.504342 2.481249 17 C 7.214554 4.789575 4.817717 3.915581 4.672530 18 C 6.681097 4.387805 4.270114 3.670763 4.346680 19 C 10.394363 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369021 5.282777 4.933532 5.478279 21 C 8.386940 6.411919 6.528322 6.146299 6.769049 22 C 9.269086 7.492027 7.594902 7.344597 7.885182 23 C 9.275473 7.683388 7.628970 7.543356 7.934264 24 C 8.393178 6.839667 6.597860 6.599028 6.872941 25 C 7.414683 5.641177 5.342650 5.237056 5.562509 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752295 3.588021 2.534615 3.622773 3.664302 28 C 4.416432 4.729812 3.809707 4.770106 4.655264 29 C 4.715294 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643416 33 H 1.081055 2.858694 3.601514 4.874298 5.925431 34 H 4.414289 2.665912 1.923667 2.470373 3.065772 35 H 4.906061 2.736168 2.168898 1.093365 2.154236 36 H 8.131695 5.747493 5.877009 4.951738 5.671652 37 H 8.625807 6.564987 6.820692 6.312896 7.046761 38 H 10.104190 8.352792 8.556460 8.275308 8.863552 39 H 8.646061 7.296816 6.938980 7.074718 7.214824 40 H 6.869276 5.155115 4.627010 4.613639 4.791260 41 H 4.047370 3.828738 2.726233 3.862667 3.817594 42 H 5.547983 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091392 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992568 8.553382 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097430 31 C 4.534346 6.862832 6.616153 11.491680 7.770011 32 H 6.777549 7.956504 7.074028 8.928405 7.173689 33 H 5.731543 7.623356 7.225607 11.307117 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866409 5.069143 4.648093 2.675481 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035287 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876280 44 H 3.379887 5.139699 5.008907 9.885334 6.130772 45 H 2.556637 3.927251 3.540251 8.132812 4.485817 46 H 2.766988 4.796136 4.187585 8.573782 5.083941 47 H 2.690421 4.482090 4.395357 9.435868 5.582050 48 H 3.436362 5.706845 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036403 9.077349 9.031112 7.922385 6.712235 27 C 8.698124 9.605309 9.359044 8.136724 7.052726 28 C 10.081373 10.988528 10.717451 9.472946 8.413582 29 C 10.846743 11.853576 11.708558 10.518357 9.377558 30 C 10.332333 11.439323 11.457319 10.361672 9.131636 31 C 8.978985 10.109980 10.189790 9.146824 7.884950 32 H 7.949501 8.401467 8.133951 7.370457 6.859908 33 H 9.105800 10.072979 10.137825 9.239446 8.180849 34 H 5.103135 5.998766 5.846267 4.729813 3.535614 35 H 6.804425 8.074367 8.403189 7.546270 6.171283 36 H 2.932182 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040142 8.662781 7.388695 6.406024 42 H 11.923807 12.919535 12.745441 11.534532 10.415730 43 H 11.065145 12.224333 12.325074 11.274976 10.012224 44 H 7.095282 8.254012 8.567307 7.791103 6.554734 45 H 5.426187 6.526812 6.825712 6.107291 4.917457 46 H 6.440690 7.428282 7.307526 6.150623 4.920049 47 H 6.779487 7.936284 8.091811 7.127130 5.814772 48 H 7.831951 8.934989 8.935006 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435982 7.197651 7.207270 33 H 3.174597 3.708357 4.122241 4.110015 3.623804 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340732 9.143875 10.514499 11.166448 10.527548 38 H 10.055679 10.629307 12.014893 12.850678 12.390315 39 H 8.144522 8.173827 9.455329 10.592916 10.578233 40 H 5.893334 6.117166 7.455019 8.467675 8.313679 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731919 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117134 4.163198 0.000000 34 H 4.434950 5.041088 4.991168 0.000000 35 H 2.835414 7.123697 4.775364 3.474569 0.000000 36 H 7.860999 8.761242 8.544463 5.215893 5.207856 37 H 9.150471 8.404898 9.278513 5.631490 6.818173 38 H 11.044735 9.156577 10.911057 7.022255 8.942664 39 H 9.441052 7.424366 9.518295 5.019082 8.084060 40 H 7.126735 6.495484 7.597804 2.752033 5.630492 41 H 3.369655 5.280527 4.270743 3.172617 4.523839 42 H 3.390749 7.978827 4.877097 6.933497 6.066688 43 H 2.136509 7.995356 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644924 2.556438 45 H 4.109455 4.603097 3.785199 2.558546 3.022970 46 H 4.246878 7.426931 6.270674 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874001 2.512153 48 H 3.062201 7.887415 5.749551 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456493 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804054 10.085865 7.324193 5.425702 42 H 11.096142 12.249496 13.922020 11.567476 9.485504 43 H 9.734763 11.177406 13.144239 11.543548 9.235667 44 H 6.030598 7.107262 9.061300 8.306216 6.113440 45 H 4.832626 5.528807 7.345101 6.678487 4.606640 46 H 5.807054 6.876297 8.453195 6.377326 4.041523 47 H 5.372197 6.964997 8.864984 7.545815 5.158479 48 H 6.702990 8.111927 9.924021 8.087218 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390535 6.054297 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661661111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 927 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000069 0.000000749 0.000000275 2 9 0.000000287 0.000001114 0.000000687 3 9 -0.000000471 0.000000344 -0.000000117 4 8 -0.000000153 -0.000000040 -0.000000116 5 7 0.000000640 -0.000000071 0.000000302 6 7 0.000000891 -0.000000687 0.000000166 7 7 0.000000957 -0.000000526 0.000000457 8 7 -0.000000276 0.000000080 -0.000000094 9 7 -0.000000441 -0.000002037 -0.000001179 10 6 0.000000957 -0.000000758 0.000000228 11 6 0.000001038 -0.000000092 0.000000431 12 6 0.000000407 0.000000118 0.000000417 13 6 0.000000054 0.000000354 0.000000119 14 6 -0.000000219 0.000000709 0.000000207 15 6 -0.000000601 0.000000783 -0.000000025 16 6 0.000000017 0.000000434 0.000000106 17 6 -0.000000019 0.000000265 0.000000133 18 6 -0.000000142 -0.000000044 -0.000000105 19 6 -0.000000218 -0.000001833 -0.000000840 20 6 -0.000000195 -0.000000497 -0.000000230 21 6 -0.000000054 -0.000000605 -0.000000356 22 6 -0.000000135 -0.000001018 -0.000000505 23 6 -0.000000384 -0.000001252 -0.000000775 24 6 -0.000000454 -0.000001145 -0.000000886 25 6 -0.000000404 -0.000000759 -0.000000570 26 6 -0.000000048 0.000000545 0.000000258 27 6 -0.000000222 0.000000360 -0.000000004 28 6 -0.000000232 0.000000493 0.000000124 29 6 -0.000000153 0.000000923 0.000000328 30 6 0.000000099 0.000001103 0.000000464 31 6 0.000000173 0.000000884 0.000000521 32 1 0.000001016 -0.000001143 0.000000093 33 1 0.000000903 0.000000168 0.000000632 34 1 -0.000000165 -0.000000153 -0.000000155 35 1 -0.000000055 0.000000923 0.000000391 36 1 0.000000067 0.000000284 0.000000150 37 1 0.000000148 -0.000000426 -0.000000133 38 1 0.000000043 -0.000001163 -0.000000481 39 1 -0.000000612 -0.000001363 -0.000000951 40 1 -0.000000543 -0.000000611 -0.000000582 41 1 -0.000000324 0.000000044 -0.000000195 42 1 -0.000000160 0.000001037 0.000000368 43 1 0.000000194 0.000001390 0.000000737 44 1 0.000000648 0.000000474 0.000000546 45 1 0.000000543 0.000000052 0.000000366 46 1 -0.000000826 0.000000538 -0.000000244 47 1 -0.000000812 0.000001048 -0.000000000 48 1 -0.000000696 0.000001007 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000036 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= -8.64D-12 DEPred=-1.44D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.99072699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 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 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.347389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972320 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362915 10.063667 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345655 9.012282 25 6 0 1.325483 5.920917 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084725 33 1 0 0.801773 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020648 6.776323 10.485672 38 1 0 0.630864 5.739804 11.979828 39 1 0 3.190855 4.948618 8.607837 40 1 0 1.513977 5.969758 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986512 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852449 0.000000 6 N 5.938702 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218944 5.844669 6.183122 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582969 12.242066 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060387 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316370 9.898634 5.606810 7.152388 25 C 4.981851 7.997035 8.962268 4.468942 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102629 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746273 11.360538 6.574106 7.303898 38 H 6.770110 10.822117 12.673207 7.979469 8.812672 39 H 7.122447 9.755116 9.735509 5.794999 7.480525 40 H 4.926400 7.377034 7.952432 3.622006 5.632865 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603325 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643488 7.883094 2.462904 5.393121 6.869691 21 C 6.555417 8.807131 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877857 3.510305 8.355119 23 C 7.207159 9.422977 5.089862 2.592214 8.191112 24 C 6.385518 8.562498 4.252122 3.510836 7.373235 25 C 5.552418 7.755023 2.871221 4.833495 6.672526 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508993 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915188 6.306046 30 C 5.916244 5.428595 6.690524 13.790192 6.208606 31 C 4.909031 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683600 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057395 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922181 9.125000 4.073551 5.635899 8.125578 38 H 8.110474 10.341296 5.835948 3.493214 9.152381 39 H 6.645950 8.713722 4.891962 3.494513 7.515585 40 H 5.142934 7.242546 2.525497 5.647372 6.241395 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713179 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978862 4.118085 45 H 2.525237 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394385 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386913 6.411893 6.528306 6.146294 6.769052 22 C 9.269067 7.492007 7.594890 7.344593 7.885183 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393229 6.839692 6.597875 6.599030 6.872930 25 C 7.414732 5.641203 5.342667 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625747 6.564938 6.820664 6.312886 7.046769 38 H 10.104152 8.352759 8.556441 8.275303 8.863557 39 H 8.646141 7.296858 6.939006 7.074724 7.214809 40 H 6.869360 5.155166 4.627043 4.613646 4.791241 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956507 7.074040 8.928444 7.173709 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052743 28 C 10.081361 10.988517 10.717454 9.472961 8.413597 29 C 10.846730 11.853565 11.708560 10.518372 9.377573 30 C 10.332319 11.439312 11.457320 10.361685 9.131650 31 C 8.978971 10.109968 10.189791 9.146837 7.884964 32 H 7.949483 8.401459 8.133985 7.370532 6.859978 33 H 9.105769 10.072958 10.137838 9.239492 8.180893 34 H 5.103122 5.998757 5.846268 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662784 7.388712 6.406042 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274989 10.012237 44 H 7.095253 8.253989 8.567306 7.791124 6.554755 45 H 5.426157 6.526788 6.825712 6.107314 4.917483 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936291 8.091805 7.127113 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197632 7.207254 33 H 3.174613 3.708385 4.122269 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143851 10.514475 11.166423 10.527522 38 H 10.055660 10.629289 12.014876 12.850660 12.390296 39 H 8.144548 8.173855 9.455356 10.592941 10.578258 40 H 5.893365 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761244 8.544442 5.215892 5.207856 37 H 9.150444 8.404846 9.278451 5.631467 6.818163 38 H 11.044716 9.156545 10.911016 7.022239 8.942659 39 H 9.441076 7.424478 9.518369 5.019107 8.084068 40 H 7.126762 6.495591 7.597881 2.752073 5.630500 41 H 3.369655 5.280516 4.270774 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324222 5.425738 42 H 11.096140 12.249471 13.922002 11.567502 9.485531 43 H 9.734759 11.177379 13.144219 11.543571 9.235692 44 H 6.030580 7.107209 9.061264 8.306253 6.113482 45 H 4.832614 5.528753 7.345065 6.678526 4.606690 46 H 5.807059 6.876305 8.453199 6.377305 4.041497 47 H 5.372208 6.965018 8.864998 7.545788 5.158445 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658985434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000022 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000028 0.000000732 0.000000368 2 9 0.000000349 0.000001100 0.000000662 3 9 -0.000000434 0.000000323 -0.000000133 4 8 -0.000000159 -0.000000059 -0.000000095 5 7 0.000000938 -0.000000315 0.000000517 6 7 0.000000443 -0.000000398 0.000000001 7 7 0.000001322 -0.000000386 0.000000305 8 7 -0.000000209 0.000000063 -0.000000053 9 7 -0.000000449 -0.000002044 -0.000001186 10 6 0.000000945 -0.000000931 0.000000307 11 6 0.000000563 -0.000000310 0.000000574 12 6 0.000000660 0.000000337 0.000000357 13 6 -0.000000000 0.000000320 0.000000191 14 6 -0.000000163 0.000000635 0.000000138 15 6 -0.000000690 0.000000844 -0.000000021 16 6 -0.000000096 0.000000403 0.000000217 17 6 -0.000000027 0.000000279 0.000000119 18 6 -0.000000075 -0.000000013 -0.000000236 19 6 -0.000000248 -0.000001773 -0.000000867 20 6 -0.000000190 -0.000000471 -0.000000386 21 6 -0.000000050 -0.000000659 -0.000000305 22 6 -0.000000183 -0.000001026 -0.000000488 23 6 -0.000000299 -0.000001304 -0.000000797 24 6 -0.000000454 -0.000001114 -0.000000822 25 6 -0.000000436 -0.000000685 -0.000000572 26 6 -0.000000015 0.000000516 0.000000183 27 6 -0.000000243 0.000000327 0.000000063 28 6 -0.000000287 0.000000548 0.000000048 29 6 -0.000000101 0.000000897 0.000000319 30 6 0.000000052 0.000001093 0.000000597 31 6 0.000000104 0.000000905 0.000000447 32 1 0.000001078 -0.000001127 0.000000108 33 1 0.000000937 0.000000241 0.000000583 34 1 -0.000000175 -0.000000124 -0.000000175 35 1 -0.000000026 0.000000961 0.000000394 36 1 -0.000000013 0.000000290 0.000000136 37 1 0.000000129 -0.000000494 -0.000000110 38 1 0.000000018 -0.000001199 -0.000000487 39 1 -0.000000594 -0.000001321 -0.000000952 40 1 -0.000000494 -0.000000604 -0.000000540 41 1 -0.000000350 0.000000047 -0.000000172 42 1 -0.000000158 0.000001043 0.000000358 43 1 0.000000200 0.000001395 0.000000724 44 1 0.000000653 0.000000445 0.000000625 45 1 0.000000533 0.000000054 0.000000279 46 1 -0.000000789 0.000000541 -0.000000226 47 1 -0.000000791 0.000001036 -0.000000015 48 1 -0.000000693 0.000000983 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000050 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= 1.82D-11 DEPred=-1.35D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.82342988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13854 D37 0.97598 -0.00000 0.00000 -0.00001 -0.00001 0.97597 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03770 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 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0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.053649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979467 6.699242 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391325 9.345232 -0.041481 4 8 0 1.083777 8.428250 4.480557 5 7 0 1.110909 11.214538 5.090711 6 7 0 2.125527 10.941213 5.939065 7 7 0 2.681298 12.651133 4.565562 8 7 0 -0.489328 7.380108 6.492309 9 7 0 3.766289 4.199804 11.972323 10 6 0 3.039750 11.827486 5.584278 11 6 0 1.459782 12.231642 4.281602 12 6 0 -0.109696 10.439044 5.114162 13 6 0 -0.053196 9.196324 4.182569 14 6 0 -1.352531 8.344519 4.379680 15 6 0 -1.369753 7.119395 3.455923 16 6 0 -1.475310 7.895682 5.810245 17 6 0 -2.183651 7.277656 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981170 4.681852 11.262194 20 6 0 0.123640 6.433674 8.681928 21 6 0 -0.110591 6.362864 10.063661 22 6 0 0.820016 5.787016 10.912852 23 6 0 2.016336 5.273706 10.389927 24 6 0 2.265936 5.345723 9.012291 25 6 0 1.325510 5.920978 8.171949 26 6 0 0.071823 9.645959 2.730732 27 6 0 1.188351 9.284798 1.974627 28 6 0 1.303018 9.709451 0.659608 29 6 0 0.339168 10.493151 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891915 10.436119 2.099971 32 1 0 3.997293 11.884467 6.084746 33 1 0 0.801821 12.632151 3.523077 34 1 0 0.898476 7.980579 5.330079 35 1 0 -2.210879 8.979449 4.143992 36 1 0 -2.733847 7.070010 8.960869 37 1 0 -1.020698 6.776223 10.485662 38 1 0 0.630821 5.739716 11.979816 39 1 0 3.190908 4.948732 8.607851 40 1 0 1.514024 5.969859 7.105393 41 1 0 1.960983 8.672028 2.421733 42 1 0 0.462289 10.806133 -0.986516 43 1 0 -1.565893 11.471808 0.357050 44 1 0 -0.941698 11.087874 4.836169 45 1 0 -0.251744 10.115182 6.146549 46 1 0 -0.490052 6.497028 3.635559 47 1 0 -2.265132 6.519471 3.637554 48 1 0 -1.371485 7.427383 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927430 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447022 3.884229 5.610095 2.852442 0.000000 6 N 5.938704 5.186198 6.195541 3.086660 1.350503 7 N 7.633034 5.326156 5.677844 4.515754 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384985 9 N 9.349225 12.699489 13.141440 9.011225 10.179102 10 C 7.218950 5.844681 6.183139 4.074166 2.083204 11 C 6.596133 4.018631 5.280926 3.827108 1.345686 12 C 4.088707 3.015389 5.833711 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715535 3.808647 5.597490 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714636 6.346404 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976603 9.179382 20 C 3.982864 7.642706 9.471928 4.748865 6.060380 21 C 4.699269 8.734479 10.829035 6.071522 7.054150 22 C 6.073826 9.959791 11.624428 6.958456 7.964919 23 C 6.764676 10.225736 11.204116 6.763244 8.012177 24 C 6.297187 9.316354 9.898615 5.606790 7.152333 25 C 4.981854 7.997019 8.962249 4.468918 6.128773 26 C 5.267970 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650339 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155932 30 C 6.931799 2.343703 3.610226 4.799942 4.715042 31 C 5.611428 1.354431 4.068847 3.688101 3.682632 32 H 8.006678 6.919657 6.823307 4.796606 3.125399 33 H 6.777026 3.412375 5.102591 4.320769 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249756 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257326 10.605957 6.040883 6.851087 37 H 4.423456 8.746308 11.360565 6.574138 7.303963 38 H 6.770107 10.822140 12.673228 7.979491 8.812714 39 H 7.122451 9.755088 9.735476 5.794963 7.480440 40 H 4.926406 7.377004 7.952396 3.621955 5.632770 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125373 43 H 7.374192 2.555517 4.510069 5.769515 5.444172 44 H 4.150777 2.316428 6.159328 3.361936 2.072205 45 H 3.497304 3.846043 6.772766 2.721192 2.044554 46 H 4.208509 4.651706 5.471309 2.630699 5.189937 47 H 3.463526 4.388895 6.572884 3.945793 5.962632 48 H 4.611341 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452529 6.445846 0.000000 9 N 9.194504 11.289919 7.632507 0.000000 10 C 1.321801 1.358184 5.749616 9.975796 0.000000 11 C 2.203544 1.322387 5.676587 11.356830 2.087248 12 C 2.434925 3.603324 3.376463 10.049167 3.473872 13 C 3.297991 4.422651 2.970480 10.011690 4.295825 14 C 4.612091 5.903664 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364941 6.792623 16 C 4.717826 6.437463 1.305063 8.894103 5.991319 17 C 6.038615 8.044455 2.306736 7.760533 7.354310 18 C 5.252823 7.378636 1.378670 6.862468 6.560363 19 C 8.261200 10.413656 6.486659 1.163213 9.127006 20 C 5.643471 7.883076 2.462904 5.393122 6.869668 21 C 6.555440 8.807159 3.732664 4.832392 7.736382 22 C 7.280705 9.532500 4.877860 3.510305 8.355130 23 C 7.207131 9.422942 5.089863 2.592214 8.191073 24 C 6.385448 8.562414 4.252119 3.510837 7.373148 25 C 5.552347 7.754945 2.871217 4.833496 6.672443 26 C 4.023528 4.382583 4.427011 11.345337 4.659439 27 C 4.397588 4.502671 5.181882 11.508990 4.787747 28 C 5.483286 5.080317 6.531366 12.821912 5.635129 29 C 6.175897 5.530416 7.208053 13.915185 6.306065 30 C 5.916261 5.428607 6.690524 13.790188 6.208624 31 C 4.909045 4.873734 5.365996 12.571946 5.434546 32 H 2.101061 2.151172 6.370645 9.683541 1.081944 33 H 3.232408 2.149318 6.169875 12.299687 3.147119 34 H 3.262188 5.057372 1.907183 8.163211 4.410029 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908765 8.932606 3.350793 7.717428 8.207885 37 H 6.922241 9.125071 4.073560 5.635898 8.125642 38 H 8.110511 10.341339 5.835953 3.493214 9.152420 39 H 6.645847 8.713597 4.891957 3.494514 7.515457 40 H 5.142822 7.242423 2.525489 5.647371 6.241267 41 H 4.189022 4.576913 4.923685 10.699238 4.595905 42 H 7.123783 6.257284 8.281066 14.916149 7.131746 43 H 6.713196 6.094342 7.452678 14.704719 6.975841 44 H 3.262784 3.955137 4.085948 10.978859 4.118085 45 H 2.525231 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985369 2.990126 9.638221 6.683621 47 H 6.642788 7.932569 3.470418 10.546434 7.752840 48 H 6.086696 6.954835 4.179222 11.326929 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789579 4.817718 3.915581 4.672528 18 C 6.681096 4.387806 4.270114 3.670763 4.346680 19 C 10.394355 8.972013 8.927985 8.919927 9.263369 20 C 7.400310 5.369021 5.282777 4.933533 5.478280 21 C 8.386944 6.411925 6.528325 6.146300 6.769049 22 C 9.269088 7.492031 7.594905 7.344598 7.885183 23 C 9.275466 7.683387 7.628970 7.543356 7.934266 24 C 8.393163 6.839661 6.597857 6.599028 6.872945 25 C 7.414669 5.641170 5.342646 5.237056 5.562512 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534615 3.622773 3.664301 28 C 4.416431 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090118 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220234 6.637702 7.643415 33 H 1.081055 2.858694 3.601512 4.874299 5.925430 34 H 4.414284 2.665911 1.923666 2.470373 3.065773 35 H 4.906063 2.736168 2.168898 1.093365 2.154236 36 H 8.131699 5.747497 5.877011 4.951737 5.671651 37 H 8.625818 6.564997 6.820698 6.312897 7.046760 38 H 10.104197 8.352799 8.556464 8.275310 8.863552 39 H 8.646040 7.296806 6.938974 7.074718 7.214829 40 H 6.869255 5.155103 4.627002 4.613638 4.791266 41 H 4.047366 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056705 43 H 5.013398 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811257 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091390 4.227343 2.788595 2.170439 1.092467 47 H 6.849721 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853597 8.745242 29 C 6.579276 8.992568 8.553383 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097430 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777546 7.956501 7.074022 8.928389 7.173680 33 H 5.731544 7.623360 7.225607 11.307110 8.092885 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741427 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059198 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671945 13.627232 9.876280 44 H 3.379890 5.139704 5.008911 9.885333 6.130774 45 H 2.556637 3.927254 3.540253 8.132812 4.485818 46 H 2.766988 4.796134 4.187585 8.573786 5.083942 47 H 2.690420 4.482087 4.395356 9.435871 5.582051 48 H 3.436362 5.706844 5.403191 10.241518 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036406 9.077351 9.031112 7.922382 6.712231 27 C 8.698127 9.605312 9.359043 8.136720 7.052723 28 C 10.081376 10.988530 10.717451 9.472943 8.413578 29 C 10.846746 11.853578 11.708558 10.518354 9.377555 30 C 10.332336 11.439326 11.457319 10.361669 9.131633 31 C 8.978988 10.109982 10.189790 9.146821 7.884947 32 H 7.949501 8.401464 8.133937 7.370433 6.859886 33 H 9.105805 10.072982 10.137820 9.239434 8.180837 34 H 5.103138 5.998769 5.846267 4.729810 3.535610 35 H 6.804425 8.074368 8.403189 7.546269 6.171282 36 H 2.932180 4.252794 5.275714 5.289012 4.291975 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247589 9.040144 8.662781 7.388692 6.406020 42 H 11.923810 12.919538 12.745441 11.534529 10.415727 43 H 11.065148 12.224335 12.325074 11.274973 10.012221 44 H 7.095289 8.254018 8.567307 7.791099 6.554729 45 H 5.426194 6.526817 6.825712 6.107285 4.917451 46 H 6.440690 7.428283 7.307529 6.150628 4.920054 47 H 6.779485 7.936283 8.091813 7.127136 5.814778 48 H 7.831951 8.934990 8.935009 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627578 5.616183 6.435987 7.197658 7.207276 33 H 3.174594 3.708352 4.122236 4.110013 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302185 8.312431 9.600722 10.033393 9.220722 37 H 8.340738 9.143881 10.514505 11.166453 10.527554 38 H 10.055683 10.629311 12.014897 12.850682 12.390319 39 H 8.144516 8.173821 9.455323 10.592910 10.578228 40 H 5.893327 6.117159 7.455012 8.467669 8.313674 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653408 4.731918 5.436427 5.219754 47 H 4.007319 4.726405 5.637005 5.956926 5.402373 48 H 2.666398 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471515 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041084 4.991164 0.000000 35 H 2.835414 7.123696 4.775367 3.474569 0.000000 36 H 7.861001 8.761240 8.544469 5.215894 5.207856 37 H 9.150477 8.404906 9.278526 5.631495 6.818175 38 H 11.044739 9.156579 10.911065 7.022258 8.942666 39 H 9.441047 7.424334 9.518276 5.019076 8.084059 40 H 7.126729 6.495455 7.597786 2.752023 5.630491 41 H 3.369655 5.280530 4.270736 3.172618 4.523839 42 H 3.390749 7.978835 4.877095 6.933498 6.066688 43 H 2.136509 7.995362 4.120217 6.556890 4.579169 44 H 2.813191 5.156272 2.673736 3.644924 2.556440 45 H 4.109455 4.603097 3.785200 2.558546 3.022968 46 H 4.246877 7.426929 6.270671 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062200 7.887415 5.749550 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712188 2.456493 0.000000 39 H 6.302949 4.960194 4.306954 0.000000 40 H 4.764193 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804059 10.085869 7.324186 5.425694 42 H 11.096142 12.249501 13.922024 11.567471 9.485498 43 H 9.734765 11.177411 13.144243 11.543543 9.235662 44 H 6.030604 7.107274 9.061308 8.306207 6.113430 45 H 4.832630 5.528818 7.345109 6.678478 4.606628 46 H 5.807052 6.876295 8.453195 6.377333 4.041531 47 H 5.372194 6.964992 8.864981 7.545823 5.158488 48 H 6.702989 8.111926 9.924021 8.087222 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538670 0.000000 45 H 4.566521 7.201936 6.089804 1.771796 0.000000 46 H 3.494506 6.390533 6.054295 4.766688 4.410544 47 H 4.896097 6.869957 5.981328 4.904942 4.824720 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662297480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000025 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000745 0.000000253 2 9 0.000000273 0.000001119 0.000000692 3 9 -0.000000480 0.000000349 -0.000000110 4 8 -0.000000152 -0.000000041 -0.000000120 5 7 0.000000594 0.000000005 0.000000228 6 7 0.000000991 -0.000000765 0.000000265 7 7 0.000000824 -0.000000579 0.000000459 8 7 -0.000000279 0.000000075 -0.000000088 9 7 -0.000000411 -0.000002053 -0.000001153 10 6 0.000000968 -0.000000705 0.000000192 11 6 0.000001173 0.000000003 0.000000389 12 6 0.000000334 0.000000055 0.000000420 13 6 0.000000057 0.000000329 0.000000104 14 6 -0.000000223 0.000000718 0.000000214 15 6 -0.000000590 0.000000781 -0.000000021 16 6 -0.000000021 0.000000473 0.000000020 17 6 -0.000000011 0.000000261 0.000000140 18 6 -0.000000153 -0.000000065 -0.000000027 19 6 -0.000000325 -0.000001773 -0.000000936 20 6 -0.000000196 -0.000000500 -0.000000209 21 6 -0.000000016 -0.000000616 -0.000000364 22 6 -0.000000072 -0.000001043 -0.000000525 23 6 -0.000000402 -0.000001240 -0.000000783 24 6 -0.000000450 -0.000001161 -0.000000817 25 6 -0.000000403 -0.000000774 -0.000000526 26 6 -0.000000041 0.000000549 0.000000275 27 6 -0.000000212 0.000000363 -0.000000020 28 6 -0.000000226 0.000000487 0.000000130 29 6 -0.000000150 0.000000922 0.000000331 30 6 0.000000103 0.000001107 0.000000444 31 6 0.000000171 0.000000889 0.000000525 32 1 0.000000996 -0.000001148 0.000000087 33 1 0.000000923 0.000000138 0.000000671 34 1 -0.000000158 -0.000000154 -0.000000155 35 1 -0.000000058 0.000000919 0.000000396 36 1 0.000000075 0.000000283 0.000000149 37 1 0.000000146 -0.000000415 -0.000000129 38 1 0.000000053 -0.000001158 -0.000000500 39 1 -0.000000629 -0.000001364 -0.000000943 40 1 -0.000000542 -0.000000615 -0.000000606 41 1 -0.000000320 0.000000043 -0.000000197 42 1 -0.000000160 0.000001036 0.000000371 43 1 0.000000194 0.000001389 0.000000739 44 1 0.000000644 0.000000484 0.000000535 45 1 0.000000537 0.000000047 0.000000400 46 1 -0.000000828 0.000000537 -0.000000247 47 1 -0.000000811 0.000001052 0.000000002 48 1 -0.000000696 0.000001011 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000049 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= 0.00D+00 DEPred=-2.05D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.23852383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24933 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00001 0.00001 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00001 -0.00001 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00002 0.00002 2.58236 D16 0.54387 0.00000 0.00000 0.00002 0.00002 0.54389 D17 1.55452 0.00000 0.00000 0.00002 0.00002 1.55454 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59163 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 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0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.332676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699241 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681258 12.651174 4.565567 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584264 11 6 0 1.459746 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084723 33 1 0 0.801770 12.632181 3.523103 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020645 6.776330 10.485672 38 1 0 0.630867 5.739810 11.979829 39 1 0 3.190852 4.948611 8.607836 40 1 0 1.513974 5.969752 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635562 47 1 0 -2.265114 6.519459 3.637547 48 1 0 -1.371463 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186189 6.195515 3.086656 1.350503 7 N 7.633019 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179126 10 C 7.218945 5.844668 6.183120 4.074175 2.083204 11 C 6.596113 4.018617 5.280944 3.827130 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642703 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012195 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823278 4.796611 3.125399 33 H 6.776998 3.412359 5.102632 4.320796 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735512 5.795002 7.480531 40 H 4.926399 7.377036 7.952435 3.622010 5.632871 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444161 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555415 8.807130 3.732659 4.832393 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355118 23 C 7.207161 9.422980 5.089862 2.592215 8.191114 24 C 6.385523 8.562503 4.252122 3.510837 7.373240 25 C 5.552422 7.755029 2.871222 4.833496 6.672531 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502680 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821917 5.635111 29 C 6.175874 5.530410 7.208054 13.915189 6.306044 30 C 5.916242 5.428594 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262194 5.057396 1.907185 8.163214 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922178 9.124995 4.073550 5.635899 8.125574 38 H 8.110472 10.341293 5.835948 3.493214 9.152379 39 H 6.645957 8.713731 4.891963 3.494513 7.515593 40 H 5.142941 7.242554 2.525498 5.647372 6.241403 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123758 6.257276 8.281066 14.916154 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885184 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393234 6.839694 6.597877 6.599031 6.872929 25 C 7.414737 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125931 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625742 6.564934 6.820661 6.312885 7.046769 38 H 10.104149 8.352757 8.556439 8.275302 8.863558 39 H 8.646148 7.296861 6.939008 7.074724 7.214808 40 H 6.869367 5.155170 4.627046 4.613646 4.791239 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074042 8.928448 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643360 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130765 45 H 2.556636 3.927240 3.540244 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708560 10.518373 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949483 8.401459 8.133989 7.370539 6.859984 33 H 9.105767 10.072956 10.137840 9.239496 8.180897 34 H 5.103122 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923793 12.919524 12.745444 11.534548 10.415746 43 H 11.065129 12.224320 12.325075 11.274990 10.012238 44 H 7.095250 8.253987 8.567306 7.791125 6.554757 45 H 5.426154 6.526786 6.825712 6.107316 4.917485 46 H 6.440693 7.428283 7.307519 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935001 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197630 7.207252 33 H 3.174615 3.708388 4.122271 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340703 9.143849 10.514473 11.166421 10.527519 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144550 8.173858 9.455358 10.592944 10.578260 40 H 5.893367 6.117202 7.455052 8.467705 8.313708 41 H 2.147778 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544441 5.215892 5.207856 37 H 9.150442 8.404842 9.278446 5.631465 6.818162 38 H 11.044715 9.156543 10.911013 7.022238 8.942658 39 H 9.441078 7.424487 9.518375 5.019109 8.084068 40 H 7.126765 6.495600 7.597887 2.752077 5.630501 41 H 3.369655 5.280515 4.270777 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567504 9.485533 43 H 9.734759 11.177376 13.144218 11.543573 9.235694 44 H 6.030579 7.107205 9.061261 8.306256 6.113486 45 H 4.832614 5.528749 7.345062 6.678529 4.606694 46 H 5.807059 6.876305 8.453200 6.377304 4.041495 47 H 5.372208 6.965020 8.865000 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658502061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000028 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2352 2298. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000083 0.000000701 0.000000410 2 9 0.000000349 0.000001098 0.000000667 3 9 -0.000000441 0.000000324 -0.000000123 4 8 -0.000000118 -0.000000068 -0.000000108 5 7 0.000000714 -0.000000385 0.000000444 6 7 0.000000601 -0.000000459 0.000000202 7 7 0.000001277 -0.000000601 0.000000472 8 7 -0.000000082 0.000000059 -0.000000153 9 7 -0.000000421 -0.000002063 -0.000001161 10 6 0.000000962 -0.000000698 0.000000068 11 6 0.000000789 -0.000000100 0.000000532 12 6 0.000000603 0.000000274 0.000000324 13 6 -0.000000022 0.000000278 0.000000223 14 6 -0.000000143 0.000000615 0.000000168 15 6 -0.000000714 0.000000859 -0.000000015 16 6 -0.000000268 0.000000451 0.000000185 17 6 -0.000000095 0.000000312 0.000000070 18 6 -0.000000162 -0.000000033 -0.000000095 19 6 -0.000000388 -0.000001680 -0.000000995 20 6 -0.000000160 -0.000000470 -0.000000408 21 6 -0.000000066 -0.000000663 -0.000000255 22 6 -0.000000127 -0.000001049 -0.000000505 23 6 -0.000000215 -0.000001360 -0.000000730 24 6 -0.000000448 -0.000001132 -0.000000734 25 6 -0.000000404 -0.000000689 -0.000000597 26 6 -0.000000014 0.000000524 0.000000177 27 6 -0.000000199 0.000000311 0.000000033 28 6 -0.000000308 0.000000574 0.000000017 29 6 -0.000000087 0.000000881 0.000000338 30 6 0.000000071 0.000001083 0.000000598 31 6 0.000000058 0.000000944 0.000000408 32 1 0.000001020 -0.000001164 0.000000107 33 1 0.000000895 0.000000236 0.000000577 34 1 -0.000000190 -0.000000123 -0.000000161 35 1 -0.000000011 0.000000968 0.000000395 36 1 -0.000000008 0.000000296 0.000000121 37 1 0.000000135 -0.000000485 -0.000000114 38 1 0.000000012 -0.000001180 -0.000000500 39 1 -0.000000616 -0.000001324 -0.000000965 40 1 -0.000000499 -0.000000615 -0.000000554 41 1 -0.000000353 0.000000046 -0.000000157 42 1 -0.000000160 0.000001043 0.000000365 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000653 0.000000463 0.000000631 45 1 0.000000544 0.000000052 0.000000304 46 1 -0.000000776 0.000000538 -0.000000223 47 1 -0.000000780 0.000001038 -0.000000019 48 1 -0.000000691 0.000000981 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000036 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= 1.68D-11 DEPred=-2.33D-11 R=-7.21D-01 Trust test=-7.21D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.64001712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.126974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979468 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391330 9.345238 -0.041478 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125526 10.941215 5.939061 7 7 0 2.681287 12.651143 4.565565 8 7 0 -0.489328 7.380105 6.492308 9 7 0 3.766286 4.199798 11.972322 10 6 0 3.039745 11.827493 5.584276 11 6 0 1.459772 12.231649 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182569 14 6 0 -1.352529 8.344516 4.379678 15 6 0 -1.369749 7.119392 3.455922 16 6 0 -1.475309 7.895680 5.810243 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110582 6.362882 10.063663 22 6 0 0.820025 5.787032 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265926 5.345701 9.012288 25 6 0 1.325501 5.920958 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188354 9.284800 1.974629 28 6 0 1.303022 9.709455 0.659610 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997289 11.884476 6.084742 33 1 0 0.801808 12.632158 3.523085 34 1 0 0.898477 7.980578 5.330079 35 1 0 -2.210878 8.979445 4.143989 36 1 0 -2.733845 7.070014 8.960870 37 1 0 -1.020681 6.776258 10.485665 38 1 0 0.630836 5.739748 11.979820 39 1 0 3.190890 4.948695 8.607846 40 1 0 1.514008 5.969825 7.105387 41 1 0 1.960987 8.672031 2.421734 42 1 0 0.462293 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357050 44 1 0 -0.941702 11.087870 4.836170 45 1 0 -0.251744 10.115180 6.146550 46 1 0 -0.490047 6.497026 3.635559 47 1 0 -2.265127 6.519467 3.637551 48 1 0 -1.371479 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610094 2.852444 0.000000 6 N 5.938703 5.186196 6.195534 3.086659 1.350503 7 N 7.633029 5.326153 5.677846 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179107 10 C 7.218947 5.844678 6.183133 4.074169 2.083204 11 C 6.596127 4.018628 5.280930 3.827114 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179387 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734473 10.829029 6.071516 7.054138 22 C 6.073826 9.959786 11.624423 6.958450 7.964910 23 C 6.764675 10.225736 11.204116 6.763244 8.012180 24 C 6.297186 9.316359 9.898621 5.606796 7.152349 25 C 4.981853 7.997024 8.962255 4.468925 6.128790 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155930 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611426 1.354431 4.068847 3.688101 3.682630 32 H 8.006677 6.919654 6.823298 4.796607 3.125399 33 H 6.777018 3.412371 5.102601 4.320776 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605958 6.040882 6.851082 37 H 4.423457 8.746296 11.360555 6.574127 7.303939 38 H 6.770108 10.822132 12.673220 7.979483 8.812697 39 H 7.122450 9.755097 9.735486 5.794975 7.480467 40 H 4.926404 7.377014 7.952408 3.621972 5.632801 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150769 2.316429 6.159328 3.361936 2.072205 45 H 3.497300 3.846044 6.772765 2.721192 2.044554 46 H 4.208511 4.651706 5.471312 2.630699 5.189938 47 H 3.463531 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445850 0.000000 9 N 9.194511 11.289930 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975807 0.000000 11 C 2.203544 1.322387 5.676590 11.356837 2.087248 12 C 2.434925 3.603325 3.376463 10.049167 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760533 7.354308 18 C 5.252825 7.378637 1.378670 6.862468 6.560366 19 C 8.261207 10.413666 6.486659 1.163213 9.127016 20 C 5.643474 7.883079 2.462904 5.393122 6.869673 21 C 6.555429 8.807147 3.732662 4.832392 7.736371 22 C 7.280697 9.532491 4.877859 3.510305 8.355122 23 C 7.207137 9.422950 5.089863 2.592214 8.191081 24 C 6.385469 8.562439 4.252120 3.510837 7.373173 25 C 5.552369 7.754969 2.871218 4.833496 6.672468 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397582 4.502673 5.181883 11.508990 4.787743 28 C 5.483279 5.080318 6.531367 12.821912 5.635124 29 C 6.175891 5.530415 7.208054 13.915185 6.306060 30 C 5.916257 5.428604 6.690524 13.790189 6.208619 31 C 4.909042 4.873732 5.365996 12.571946 5.434543 32 H 2.101061 2.151171 6.370651 9.683555 1.081944 33 H 3.232408 2.149318 6.169877 12.299693 3.147119 34 H 3.262190 5.057378 1.907183 8.163211 4.410034 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922218 9.125044 4.073557 5.635898 8.125617 38 H 8.110495 10.341321 5.835951 3.493214 9.152402 39 H 6.645879 8.713636 4.891959 3.494514 7.515496 40 H 5.142858 7.242462 2.525492 5.647372 6.241308 41 H 4.189016 4.576917 4.923686 10.699238 4.595903 42 H 7.123776 6.257281 8.281066 14.916149 7.131740 43 H 6.713191 6.094338 7.452677 14.704719 6.975836 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985373 2.990124 9.638218 6.683622 47 H 6.642788 7.932570 3.470417 10.546431 7.752841 48 H 6.086694 6.954837 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681095 4.387804 4.270113 3.670762 4.346681 19 C 10.394362 8.972013 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386932 6.411913 6.528318 6.146298 6.769051 22 C 9.269078 7.492022 7.594899 7.344596 7.885183 23 C 9.275471 7.683387 7.628970 7.543356 7.934264 24 C 8.393183 6.839671 6.597862 6.599029 6.872940 25 C 7.414688 5.641181 5.342653 5.237057 5.562508 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414290 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877009 4.951738 5.671653 37 H 8.625793 6.564976 6.820686 6.312894 7.046763 38 H 10.104179 8.352785 8.556455 8.275307 8.863554 39 H 8.646071 7.296823 6.938984 7.074720 7.214823 40 H 6.869289 5.155124 4.627016 4.613641 4.791258 41 H 4.047372 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013396 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616152 11.491680 7.770011 32 H 6.777548 7.956501 7.074026 8.928402 7.173687 33 H 5.731543 7.623354 7.225606 11.307116 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671945 13.627232 9.876279 44 H 3.379887 5.139698 5.008907 9.885333 6.130771 45 H 2.556637 3.927249 3.540250 8.132812 4.485816 46 H 2.766988 4.796136 4.187585 8.573783 5.083941 47 H 2.690421 4.482091 4.395358 9.435869 5.582051 48 H 3.436362 5.706846 5.403191 10.241516 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031112 7.922388 6.712237 27 C 8.698121 9.605307 9.359043 8.136726 7.052729 28 C 10.081370 10.988525 10.717451 9.472948 8.413584 29 C 10.846740 11.853573 11.708558 10.518359 9.377561 30 C 10.332330 11.439320 11.457319 10.361674 9.131638 31 C 8.978982 10.109977 10.189789 9.146826 7.884953 32 H 7.949491 8.401457 8.133948 7.370462 6.859914 33 H 9.105792 10.072972 10.137824 9.239451 8.180854 34 H 5.103132 5.998764 5.846267 4.729815 3.535617 35 H 6.804423 8.074366 8.403189 7.546270 6.171284 36 H 2.932183 4.252796 5.275713 5.289009 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247584 9.040139 8.662781 7.388698 6.406027 42 H 11.923804 12.919533 12.745441 11.534535 10.415733 43 H 11.065142 12.224330 12.325074 11.274978 10.012226 44 H 7.095277 8.254008 8.567306 7.791107 6.554738 45 H 5.426181 6.526806 6.825711 6.107294 4.917461 46 H 6.440691 7.428283 7.307526 6.150622 4.920048 47 H 6.779491 7.936287 8.091811 7.127129 5.814770 48 H 7.831952 8.934990 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616178 6.435980 7.197650 7.207270 33 H 3.174600 3.708361 4.122244 4.110019 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340727 9.143870 10.514494 11.166443 10.527543 38 H 10.055675 10.629303 12.014889 12.850674 12.390311 39 H 8.144526 8.173832 9.455333 10.592920 10.578238 40 H 5.893339 6.117172 7.455024 8.467680 8.313684 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731920 5.436429 5.219755 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991170 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761239 8.544460 5.215893 5.207856 37 H 9.150466 8.404881 9.278500 5.631485 6.818171 38 H 11.044731 9.156562 10.911046 7.022251 8.942663 39 H 9.441056 7.424378 9.518305 5.019086 8.084062 40 H 7.126740 6.495498 7.597816 2.752040 5.630494 41 H 3.369655 5.280525 4.270746 3.172618 4.523839 42 H 3.390749 7.978827 4.877101 6.933498 6.066688 43 H 2.136509 7.995356 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556439 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426930 6.270677 2.645813 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887414 5.749554 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712191 2.456494 0.000000 39 H 6.302945 4.960194 4.306954 0.000000 40 H 4.764188 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804049 10.085861 7.324198 5.425709 42 H 11.096142 12.249491 13.922016 11.567481 9.485509 43 H 9.734763 11.177400 13.144234 11.543552 9.235672 44 H 6.030597 7.107252 9.061293 8.306222 6.113448 45 H 4.832624 5.528796 7.345093 6.678494 4.606649 46 H 5.807054 6.876299 8.453197 6.377324 4.041520 47 H 5.372199 6.965001 8.864988 7.545812 5.158474 48 H 6.702991 8.111928 9.924022 8.087217 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661678168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000046 0.000000754 0.000000258 2 9 0.000000298 0.000001110 0.000000680 3 9 -0.000000466 0.000000341 -0.000000118 4 8 -0.000000173 -0.000000031 -0.000000115 5 7 0.000000739 0.000000068 0.000000242 6 7 0.000000882 -0.000000736 0.000000230 7 7 0.000000820 -0.000000488 0.000000325 8 7 -0.000000244 0.000000046 -0.000000014 9 7 -0.000000384 -0.000002078 -0.000001127 10 6 0.000000947 -0.000000842 0.000000300 11 6 0.000001002 -0.000000093 0.000000403 12 6 0.000000415 0.000000107 0.000000402 13 6 0.000000072 0.000000342 0.000000120 14 6 -0.000000207 0.000000677 0.000000188 15 6 -0.000000612 0.000000794 -0.000000027 16 6 -0.000000103 0.000000484 0.000000068 17 6 0.000000047 0.000000270 0.000000103 18 6 -0.000000114 -0.000000073 -0.000000061 19 6 -0.000000393 -0.000001717 -0.000001001 20 6 -0.000000215 -0.000000472 -0.000000287 21 6 -0.000000002 -0.000000630 -0.000000338 22 6 -0.000000054 -0.000001048 -0.000000531 23 6 -0.000000364 -0.000001264 -0.000000768 24 6 -0.000000469 -0.000001153 -0.000000782 25 6 -0.000000394 -0.000000773 -0.000000520 26 6 -0.000000023 0.000000536 0.000000247 27 6 -0.000000233 0.000000358 0.000000013 28 6 -0.000000239 0.000000498 0.000000116 29 6 -0.000000138 0.000000915 0.000000322 30 6 0.000000082 0.000001108 0.000000486 31 6 0.000000159 0.000000890 0.000000516 32 1 0.000001056 -0.000001138 0.000000115 33 1 0.000000962 0.000000145 0.000000694 34 1 -0.000000161 -0.000000149 -0.000000161 35 1 -0.000000050 0.000000928 0.000000397 36 1 0.000000042 0.000000279 0.000000163 37 1 0.000000130 -0.000000429 -0.000000126 38 1 0.000000038 -0.000001163 -0.000000512 39 1 -0.000000635 -0.000001349 -0.000000950 40 1 -0.000000533 -0.000000613 -0.000000591 41 1 -0.000000334 0.000000047 -0.000000192 42 1 -0.000000161 0.000001040 0.000000365 43 1 0.000000194 0.000001392 0.000000733 44 1 0.000000650 0.000000469 0.000000564 45 1 0.000000536 0.000000054 0.000000371 46 1 -0.000000822 0.000000540 -0.000000243 47 1 -0.000000807 0.000001046 -0.000000003 48 1 -0.000000696 0.000001003 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 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= -3.41D-11 DEPred=-1.13D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.37422188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 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-0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.038320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584264 11 6 0 1.459746 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265904 5.345652 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084723 33 1 0 0.801770 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960874 37 1 0 -1.020646 6.776327 10.485672 38 1 0 0.630866 5.739807 11.979829 39 1 0 3.190853 4.948613 8.607837 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635562 47 1 0 -2.265114 6.519459 3.637548 48 1 0 -1.371463 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195515 3.086656 1.350503 7 N 7.633018 5.326140 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218944 5.844668 6.183120 4.074175 2.083204 11 C 6.596112 4.018617 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054119 22 C 6.073827 9.959776 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012196 24 C 6.297184 9.316370 9.898635 5.606812 7.152391 25 C 4.981851 7.997036 8.962270 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823278 4.796611 3.125399 33 H 6.776997 3.412359 5.102631 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746272 11.360537 6.574105 7.303896 38 H 6.770110 10.822116 12.673207 7.979468 8.812671 39 H 7.122447 9.755117 9.735511 5.795001 7.480529 40 H 4.926400 7.377036 7.952434 3.622008 5.632869 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807131 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191114 24 C 6.385522 8.562502 4.252122 3.510837 7.373239 25 C 5.552421 7.755027 2.871222 4.833496 6.672530 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787734 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530409 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207883 37 H 6.922180 9.124997 4.073551 5.635899 8.125576 38 H 8.110474 10.341295 5.835948 3.493214 9.152381 39 H 6.645955 8.713728 4.891963 3.494513 7.515591 40 H 5.142939 7.242552 2.525498 5.647372 6.241401 41 H 4.189001 4.576930 4.923688 10.699243 4.595898 42 H 7.123759 6.257275 8.281066 14.916153 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269067 7.492006 7.594890 7.344593 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393233 6.839694 6.597876 6.599031 6.872929 25 C 7.414736 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625744 6.564936 6.820662 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646146 7.296860 6.939007 7.074724 7.214808 40 H 6.869365 5.155168 4.627045 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928448 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675482 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133989 7.370538 6.859983 33 H 9.105768 10.072958 10.137840 9.239495 8.180896 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534548 10.415746 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791125 6.554756 45 H 5.426156 6.526787 6.825712 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174615 3.708387 4.122271 4.110037 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143850 10.514474 11.166422 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173857 9.455357 10.592943 10.578259 40 H 5.893366 6.117201 7.455051 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544441 5.215892 5.207856 37 H 9.150443 8.404844 9.278449 5.631466 6.818162 38 H 11.044716 9.156545 10.911015 7.022238 8.942658 39 H 9.441077 7.424485 9.518374 5.019109 8.084068 40 H 7.126764 6.495598 7.597885 2.752076 5.630500 41 H 3.369655 5.280515 4.270776 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425740 42 H 11.096140 12.249470 13.922001 11.567503 9.485532 43 H 9.734759 11.177377 13.144219 11.543573 9.235693 44 H 6.030579 7.107207 9.061263 8.306255 6.113485 45 H 4.832614 5.528751 7.345064 6.678528 4.606692 46 H 5.807059 6.876305 8.453199 6.377304 4.041496 47 H 5.372208 6.965019 8.864999 7.545787 5.158443 48 H 6.702996 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658678020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000016 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3167 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2923 1512. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 0.000000702 0.000000387 2 9 0.000000338 0.000001103 0.000000667 3 9 -0.000000445 0.000000328 -0.000000123 4 8 -0.000000125 -0.000000066 -0.000000106 5 7 0.000000660 -0.000000356 0.000000431 6 7 0.000000645 -0.000000468 0.000000167 7 7 0.000001266 -0.000000562 0.000000464 8 7 -0.000000120 0.000000066 -0.000000158 9 7 -0.000000425 -0.000002058 -0.000001165 10 6 0.000000961 -0.000000713 0.000000103 11 6 0.000000854 -0.000000133 0.000000549 12 6 0.000000578 0.000000240 0.000000340 13 6 -0.000000008 0.000000307 0.000000201 14 6 -0.000000163 0.000000630 0.000000178 15 6 -0.000000692 0.000000849 -0.000000013 16 6 -0.000000237 0.000000452 0.000000150 17 6 -0.000000090 0.000000300 0.000000098 18 6 -0.000000162 -0.000000034 -0.000000084 19 6 -0.000000362 -0.000001704 -0.000000972 20 6 -0.000000167 -0.000000477 -0.000000376 21 6 -0.000000063 -0.000000654 -0.000000274 22 6 -0.000000130 -0.000001044 -0.000000506 23 6 -0.000000235 -0.000001346 -0.000000730 24 6 -0.000000449 -0.000001135 -0.000000758 25 6 -0.000000411 -0.000000696 -0.000000590 26 6 -0.000000013 0.000000522 0.000000188 27 6 -0.000000208 0.000000320 0.000000029 28 6 -0.000000297 0.000000558 0.000000034 29 6 -0.000000094 0.000000886 0.000000334 30 6 0.000000069 0.000001087 0.000000579 31 6 0.000000075 0.000000936 0.000000428 32 1 0.000001006 -0.000001156 0.000000091 33 1 0.000000893 0.000000230 0.000000577 34 1 -0.000000178 -0.000000131 -0.000000158 35 1 -0.000000017 0.000000958 0.000000396 36 1 0.000000007 0.000000295 0.000000122 37 1 0.000000139 -0.000000478 -0.000000118 38 1 0.000000016 -0.000001179 -0.000000495 39 1 -0.000000611 -0.000001327 -0.000000963 40 1 -0.000000504 -0.000000611 -0.000000560 41 1 -0.000000347 0.000000045 -0.000000163 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000200 0.000001393 0.000000727 44 1 0.000000652 0.000000466 0.000000618 45 1 0.000000539 0.000000050 0.000000315 46 1 -0.000000785 0.000000538 -0.000000228 47 1 -0.000000786 0.000001039 -0.000000016 48 1 -0.000000692 0.000000985 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000030 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.73D-11 DEPred=-1.04D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.66327760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 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2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54388 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00001 -0.00001 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00001 -0.00001 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09014 -0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 -0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 0.00001 -1.76927 D66 1.34383 0.00000 0.00000 0.00001 0.00001 1.34384 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00002 0.00002 2.86930 D74 -0.27340 0.00000 0.00000 0.00002 0.00002 -0.27337 D75 -0.28806 0.00000 0.00000 0.00003 0.00003 -0.28804 D76 2.85244 0.00000 0.00000 0.00003 0.00003 2.85247 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 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0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.054733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979470 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110904 11.214541 5.090712 6 7 0 2.125526 10.941216 5.939060 7 7 0 2.681282 12.651148 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766285 4.199795 11.972321 10 6 0 3.039743 11.827496 5.584274 11 6 0 1.459768 12.231652 4.281607 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119391 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277660 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681845 11.262193 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362889 10.063664 22 6 0 0.820028 5.787038 10.912854 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265922 5.345692 9.012287 25 6 0 1.325497 5.920950 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997287 11.884480 6.084740 33 1 0 0.801802 12.632162 3.523087 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070016 8.960871 37 1 0 -1.020674 6.776271 10.485666 38 1 0 0.630842 5.739759 11.979822 39 1 0 3.190884 4.948680 8.607844 40 1 0 1.514002 5.969812 7.105385 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471807 0.357050 44 1 0 -0.941704 11.087869 4.836171 45 1 0 -0.251744 10.115178 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265125 6.519466 3.637551 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884226 5.610093 2.852445 0.000000 6 N 5.938702 5.186195 6.195531 3.086659 1.350503 7 N 7.633027 5.326151 5.677846 4.515762 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179109 10 C 7.218946 5.844676 6.183131 4.074170 2.083204 11 C 6.596124 4.018627 5.280932 3.827116 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179389 20 C 3.982864 7.642705 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829028 6.071514 7.054133 22 C 6.073826 9.959784 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898623 5.606799 7.152356 25 C 4.981853 7.997026 8.962258 4.468928 6.128797 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006676 6.919652 6.823295 4.796608 3.125399 33 H 6.777015 3.412370 5.102605 4.320779 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040882 6.851080 37 H 4.423457 8.746291 11.360552 6.574123 7.303931 38 H 6.770109 10.822128 12.673217 7.979480 8.812692 39 H 7.122449 9.755101 9.735490 5.794979 7.480478 40 H 4.926403 7.377018 7.952412 3.621979 5.632813 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150766 2.316429 6.159329 3.361936 2.072205 45 H 3.497298 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463534 4.388896 6.572886 3.945793 5.962632 48 H 4.611345 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289935 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975813 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434926 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364937 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044451 2.306737 7.760532 7.354308 18 C 5.252826 7.378638 1.378670 6.862467 6.560367 19 C 8.261211 10.413671 6.486659 1.163213 9.127022 20 C 5.643476 7.883081 2.462904 5.393122 6.869676 21 C 6.555426 8.807143 3.732661 4.832392 7.736368 22 C 7.280695 9.532489 4.877858 3.510305 8.355120 23 C 7.207140 9.422954 5.089863 2.592214 8.191086 24 C 6.385478 8.562449 4.252120 3.510837 7.373184 25 C 5.552378 7.754978 2.871219 4.833496 6.672478 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483277 5.080318 6.531367 12.821912 5.635122 29 C 6.175888 5.530414 7.208054 13.915185 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370654 9.683562 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908763 8.932600 3.350793 7.717427 8.207882 37 H 6.922209 9.125035 4.073556 5.635898 8.125608 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645893 8.713651 4.891959 3.494514 7.515513 40 H 5.142873 7.242478 2.525493 5.647372 6.241325 41 H 4.189014 4.576919 4.923686 10.699238 4.595902 42 H 7.123774 6.257280 8.281066 14.916150 7.131737 43 H 6.713189 6.094335 7.452677 14.704719 6.975833 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985375 2.990123 9.638216 6.683623 47 H 6.642789 7.932571 3.470417 10.546430 7.752841 48 H 6.086693 6.954838 4.179220 11.326925 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214550 4.789572 4.817716 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394365 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369020 5.282776 4.933532 5.478280 21 C 8.386927 6.411909 6.528316 6.146298 6.769051 22 C 9.269075 7.492019 7.594897 7.344595 7.885184 23 C 9.275474 7.683387 7.628970 7.543356 7.934263 24 C 8.393191 6.839674 6.597865 6.599029 6.872938 25 C 7.414696 5.641185 5.342655 5.237058 5.562506 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671655 37 H 8.625783 6.564969 6.820681 6.312892 7.046764 38 H 10.104173 8.352779 8.556452 8.275306 8.863555 39 H 8.646084 7.296829 6.938988 7.074720 7.214820 40 H 6.869302 5.155132 4.627021 4.613642 4.791254 41 H 4.047374 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956502 7.074028 8.928408 7.173690 33 H 5.731542 7.623351 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139695 5.008905 9.885333 6.130770 45 H 2.556636 3.927247 3.540249 8.132812 4.485815 46 H 2.766988 4.796137 4.187585 8.573781 5.083940 47 H 2.690421 4.482093 4.395358 9.435868 5.582051 48 H 3.436362 5.706847 5.403191 10.241514 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922390 6.712240 27 C 8.698119 9.605305 9.359043 8.136728 7.052732 28 C 10.081368 10.988523 10.717451 9.472951 8.413587 29 C 10.846738 11.853571 11.708558 10.518362 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949488 8.401456 8.133954 7.370475 6.859925 33 H 9.105787 10.072969 10.137826 9.239458 8.180861 34 H 5.103130 5.998762 5.846267 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662782 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065140 12.224328 12.325074 11.274980 10.012228 44 H 7.095272 8.254004 8.567306 7.791110 6.554741 45 H 5.426176 6.526802 6.825711 6.107298 4.917465 46 H 6.440692 7.428283 7.307525 6.150619 4.920045 47 H 6.779492 7.936288 8.091810 7.127126 5.814767 48 H 7.831952 8.934990 8.935006 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435978 7.197647 7.207267 33 H 3.174602 3.708365 4.122248 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340722 9.143866 10.514490 11.166439 10.527538 38 H 10.055671 10.629300 12.014886 12.850671 12.390308 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893344 6.117177 7.455029 8.467685 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991172 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544457 5.215892 5.207856 37 H 9.150461 8.404873 9.278490 5.631481 6.818169 38 H 11.044728 9.156557 10.911040 7.022248 8.942662 39 H 9.441060 7.424396 9.518316 5.019090 8.084063 40 H 7.126745 6.495516 7.597828 2.752046 5.630495 41 H 3.369655 5.280524 4.270751 3.172618 4.523839 42 H 3.390749 7.978823 4.877103 6.933497 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324202 5.425714 42 H 11.096141 12.249487 13.922013 11.567484 9.485513 43 H 9.734762 11.177396 13.144231 11.543555 9.235676 44 H 6.030593 7.107243 9.061287 8.306228 6.113455 45 H 4.832622 5.528787 7.345087 6.678500 4.606657 46 H 5.807055 6.876300 8.453198 6.377320 4.041515 47 H 5.372201 6.965005 8.864990 7.545807 5.158468 48 H 6.702993 8.111929 9.924022 8.087214 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661381522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3446 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000052 0.000000753 0.000000273 2 9 0.000000302 0.000001109 0.000000679 3 9 -0.000000465 0.000000339 -0.000000118 4 8 -0.000000171 -0.000000034 -0.000000113 5 7 0.000000764 0.000000031 0.000000269 6 7 0.000000847 -0.000000706 0.000000216 7 7 0.000000859 -0.000000488 0.000000328 8 7 -0.000000231 0.000000049 -0.000000024 9 7 -0.000000392 -0.000002073 -0.000001134 10 6 0.000000946 -0.000000855 0.000000302 11 6 0.000000956 -0.000000104 0.000000407 12 6 0.000000439 0.000000131 0.000000399 13 6 0.000000071 0.000000337 0.000000135 14 6 -0.000000205 0.000000670 0.000000184 15 6 -0.000000620 0.000000798 -0.000000028 16 6 -0.000000094 0.000000476 0.000000098 17 6 0.000000026 0.000000275 0.000000105 18 6 -0.000000115 -0.000000062 -0.000000097 19 6 -0.000000393 -0.000001715 -0.000001001 20 6 -0.000000210 -0.000000474 -0.000000294 21 6 -0.000000011 -0.000000634 -0.000000322 22 6 -0.000000051 -0.000001056 -0.000000531 23 6 -0.000000351 -0.000001271 -0.000000766 24 6 -0.000000467 -0.000001150 -0.000000767 25 6 -0.000000385 -0.000000768 -0.000000532 26 6 -0.000000026 0.000000535 0.000000242 27 6 -0.000000230 0.000000354 0.000000013 28 6 -0.000000243 0.000000505 0.000000107 29 6 -0.000000137 0.000000913 0.000000325 30 6 0.000000083 0.000001104 0.000000495 31 6 0.000000152 0.000000895 0.000000505 32 1 0.000001059 -0.000001139 0.000000116 33 1 0.000000955 0.000000157 0.000000678 34 1 -0.000000168 -0.000000143 -0.000000166 35 1 -0.000000048 0.000000932 0.000000396 36 1 0.000000038 0.000000280 0.000000159 37 1 0.000000128 -0.000000433 -0.000000125 38 1 0.000000034 -0.000001165 -0.000000511 39 1 -0.000000634 -0.000001345 -0.000000951 40 1 -0.000000532 -0.000000611 -0.000000587 41 1 -0.000000334 0.000000046 -0.000000190 42 1 -0.000000160 0.000001039 0.000000365 43 1 0.000000196 0.000001391 0.000000733 44 1 0.000000649 0.000000467 0.000000569 45 1 0.000000538 0.000000055 0.000000361 46 1 -0.000000818 0.000000540 -0.000000241 47 1 -0.000000806 0.000001045 -0.000000004 48 1 -0.000000696 0.000001000 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000027 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 5.64D-11 DEPred=-7.05D-12 R=-7.99D+00 Trust test=-7.99D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.36026706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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-0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.802482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379677 15 6 0 -1.369737 7.119385 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362914 10.063667 22 6 0 0.820039 5.787060 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345656 9.012283 25 6 0 1.325483 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801773 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020649 6.776322 10.485672 38 1 0 0.630863 5.739802 11.979828 39 1 0 3.190855 4.948619 8.607837 40 1 0 1.513977 5.969759 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357050 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610091 2.852449 0.000000 6 N 5.938702 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218944 5.844669 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071506 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316370 9.898634 5.606810 7.152388 25 C 4.981851 7.997035 8.962268 4.468941 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823280 4.796611 3.125399 33 H 6.776998 3.412360 5.102629 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423458 8.746274 11.360538 6.574107 7.303899 38 H 6.770110 10.822117 12.673208 7.979469 8.812673 39 H 7.122447 9.755116 9.735509 5.794999 7.480525 40 H 4.926400 7.377034 7.952432 3.622006 5.632864 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975845 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172180 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413700 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207160 9.422978 5.089862 2.592214 8.191112 24 C 6.385518 8.562498 4.252122 3.510837 7.373235 25 C 5.552418 7.755023 2.871221 4.833496 6.672525 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915189 6.306045 30 C 5.916244 5.428594 6.690524 13.790192 6.208606 31 C 4.909031 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262195 5.057394 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125001 4.073551 5.635899 8.125580 38 H 8.110476 10.341298 5.835948 3.493214 9.152383 39 H 6.645950 8.713722 4.891962 3.494513 7.515584 40 H 5.142934 7.242545 2.525497 5.647372 6.241394 41 H 4.189003 4.576929 4.923688 10.699242 4.595898 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713179 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985383 2.990119 9.638208 6.683626 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394385 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386914 6.411893 6.528307 6.146295 6.769052 22 C 9.269068 7.492008 7.594891 7.344593 7.885183 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393229 6.839692 6.597875 6.599030 6.872930 25 C 7.414732 5.641203 5.342667 5.237060 5.562497 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625748 6.564939 6.820664 6.312887 7.046768 38 H 10.104153 8.352760 8.556441 8.275303 8.863557 39 H 8.646141 7.296858 6.939006 7.074724 7.214809 40 H 6.869359 5.155165 4.627043 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956507 7.074040 8.928445 7.173710 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675482 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518372 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131650 31 C 8.978971 10.109968 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133986 7.370533 6.859978 33 H 9.105770 10.072959 10.137839 9.239492 8.180893 34 H 5.103123 5.998757 5.846269 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923795 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274989 10.012236 44 H 7.095253 8.253990 8.567306 7.791124 6.554755 45 H 5.426158 6.526789 6.825712 6.107314 4.917483 46 H 6.440692 7.428282 7.307518 6.150608 4.920034 47 H 6.779498 7.936291 8.091805 7.127112 5.814754 48 H 7.831952 8.934989 8.935000 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197632 7.207254 33 H 3.174613 3.708385 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514476 11.166423 10.527522 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144548 8.173855 9.455355 10.592941 10.578258 40 H 5.893364 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761244 8.544442 5.215892 5.207856 37 H 9.150445 8.404847 9.278453 5.631467 6.818163 38 H 11.044717 9.156546 10.911018 7.022239 8.942659 39 H 9.441076 7.424478 9.518369 5.019107 8.084068 40 H 7.126762 6.495591 7.597880 2.752073 5.630500 41 H 3.369655 5.280516 4.270774 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270691 2.645808 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085849 7.324222 5.425737 42 H 11.096140 12.249472 13.922003 11.567502 9.485531 43 H 9.734759 11.177379 13.144220 11.543571 9.235692 44 H 6.030580 7.107210 9.061265 8.306253 6.113482 45 H 4.832614 5.528754 7.345066 6.678526 4.606689 46 H 5.807058 6.876304 8.453198 6.377305 4.041497 47 H 5.372208 6.965017 8.864998 7.545788 5.158445 48 H 6.702996 8.111931 9.924022 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658946165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000011 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2851 2423. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000712 0.000000357 2 9 0.000000333 0.000001106 0.000000669 3 9 -0.000000449 0.000000329 -0.000000123 4 8 -0.000000143 -0.000000059 -0.000000107 5 7 0.000000711 -0.000000266 0.000000395 6 7 0.000000659 -0.000000485 0.000000162 7 7 0.000001178 -0.000000505 0.000000368 8 7 -0.000000154 0.000000066 -0.000000128 9 7 -0.000000378 -0.000002086 -0.000001122 10 6 0.000000949 -0.000000805 0.000000199 11 6 0.000000856 -0.000000159 0.000000548 12 6 0.000000560 0.000000219 0.000000353 13 6 0.000000009 0.000000322 0.000000187 14 6 -0.000000166 0.000000640 0.000000176 15 6 -0.000000677 0.000000837 -0.000000014 16 6 -0.000000210 0.000000450 0.000000142 17 6 -0.000000064 0.000000290 0.000000102 18 6 -0.000000148 -0.000000033 -0.000000102 19 6 -0.000000562 -0.000001586 -0.000001153 20 6 -0.000000184 -0.000000470 -0.000000375 21 6 -0.000000035 -0.000000673 -0.000000230 22 6 -0.000000001 -0.000001102 -0.000000552 23 6 -0.000000198 -0.000001364 -0.000000685 24 6 -0.000000469 -0.000001143 -0.000000627 25 6 -0.000000357 -0.000000731 -0.000000567 26 6 -0.000000014 0.000000520 0.000000202 27 6 -0.000000218 0.000000326 0.000000031 28 6 -0.000000284 0.000000545 0.000000047 29 6 -0.000000102 0.000000893 0.000000329 30 6 0.000000068 0.000001092 0.000000566 31 6 0.000000092 0.000000924 0.000000443 32 1 0.000001031 -0.000001142 0.000000097 33 1 0.000000920 0.000000212 0.000000601 34 1 -0.000000169 -0.000000134 -0.000000158 35 1 -0.000000023 0.000000954 0.000000396 36 1 0.000000006 0.000000290 0.000000137 37 1 0.000000117 -0.000000474 -0.000000122 38 1 0.000000002 -0.000001178 -0.000000527 39 1 -0.000000634 -0.000001304 -0.000000966 40 1 -0.000000509 -0.000000596 -0.000000575 41 1 -0.000000346 0.000000045 -0.000000170 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000200 0.000001394 0.000000728 44 1 0.000000650 0.000000467 0.000000611 45 1 0.000000538 0.000000051 0.000000317 46 1 -0.000000794 0.000000541 -0.000000230 47 1 -0.000000791 0.000001039 -0.000000013 48 1 -0.000000693 0.000000988 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000036 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -3.64D-11 DEPred=-5.80D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.70142118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.194235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817170 2.790037 3 9 0 2.391328 9.345235 -0.041479 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110907 11.214541 5.090711 6 7 0 2.125528 10.941217 5.939060 7 7 0 2.681289 12.651143 4.565561 8 7 0 -0.489328 7.380106 6.492309 9 7 0 3.766285 4.199797 11.972322 10 6 0 3.039747 11.827493 5.584273 11 6 0 1.459774 12.231648 4.281603 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352529 8.344517 4.379679 15 6 0 -1.369749 7.119393 3.455923 16 6 0 -1.475309 7.895681 5.810244 17 6 0 -2.183650 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772167 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110585 6.362875 10.063663 22 6 0 0.820021 5.787025 10.912853 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265929 5.345707 9.012289 25 6 0 1.325503 5.920964 8.171947 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188354 9.284799 1.974628 28 6 0 1.303021 9.709453 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997290 11.884477 6.084739 33 1 0 0.801809 12.632157 3.523081 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210878 8.979446 4.143990 36 1 0 -2.733846 7.070014 8.960871 37 1 0 -1.020687 6.776245 10.485664 38 1 0 0.630830 5.739735 11.979819 39 1 0 3.190896 4.948706 8.607848 40 1 0 1.514013 5.969836 7.105389 41 1 0 1.960986 8.672030 2.421734 42 1 0 0.462292 10.806134 -0.986515 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941701 11.087871 4.836171 45 1 0 -0.251743 10.115181 6.146550 46 1 0 -0.490048 6.497026 3.635560 47 1 0 -2.265128 6.519468 3.637553 48 1 0 -1.371480 7.427380 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884226 5.610094 2.852444 0.000000 6 N 5.938705 5.186196 6.195535 3.086660 1.350503 7 N 7.633031 5.326152 5.677845 4.515759 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179108 10 C 7.218949 5.844677 6.183134 4.074169 2.083204 11 C 6.596128 4.018627 5.280929 3.827113 1.345686 12 C 4.088703 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715537 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977105 5.927562 18 C 2.543225 6.358971 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242063 7.976603 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060382 21 C 4.699270 8.734475 10.829032 6.071519 7.054144 22 C 6.073826 9.959788 11.624425 6.958452 7.964916 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316358 9.898619 5.606794 7.152346 25 C 4.981854 7.997023 8.962253 4.468923 6.128786 26 C 5.267969 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611427 1.354431 4.068847 3.688101 3.682629 32 H 8.006679 6.919653 6.823299 4.796608 3.125399 33 H 6.777019 3.412370 5.102599 4.320775 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851084 37 H 4.423457 8.746300 11.360559 6.574131 7.303950 38 H 6.770108 10.822135 12.673223 7.979486 8.812706 39 H 7.122450 9.755094 9.735482 5.794971 7.480460 40 H 4.926405 7.377011 7.952404 3.621967 5.632792 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444168 44 H 4.150770 2.316429 6.159329 3.361936 2.072205 45 H 3.497302 3.846044 6.772765 2.721191 2.044554 46 H 4.208511 4.651706 5.471311 2.630699 5.189938 47 H 3.463530 4.388896 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194513 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975809 0.000000 11 C 2.203544 1.322387 5.676591 11.356839 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297991 4.422653 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743628 6.945679 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044454 2.306736 7.760532 7.354311 18 C 5.252827 7.378639 1.378670 6.862467 6.560368 19 C 8.261209 10.413668 6.486658 1.163213 9.127019 20 C 5.643477 7.883081 2.462904 5.393122 6.869676 21 C 6.555437 8.807155 3.732663 4.832392 7.736380 22 C 7.280704 9.532499 4.877859 3.510305 8.355130 23 C 7.207139 9.422952 5.089863 2.592214 8.191084 24 C 6.385466 8.562435 4.252119 3.510836 7.373170 25 C 5.552365 7.754964 2.871218 4.833495 6.672464 26 C 4.023525 4.382582 4.427012 11.345337 4.659436 27 C 4.397583 4.502672 5.181883 11.508990 4.787744 28 C 5.483280 5.080317 6.531367 12.821912 5.635124 29 C 6.175891 5.530413 7.208054 13.915185 6.306059 30 C 5.916256 5.428602 6.690524 13.790189 6.208619 31 C 4.909042 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683558 1.081944 33 H 3.232408 2.149318 6.169877 12.299694 3.147119 34 H 3.262191 5.057378 1.907183 8.163211 4.410034 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908766 8.932604 3.350793 7.717427 8.207885 37 H 6.922229 9.125057 4.073558 5.635897 8.125630 38 H 8.110505 10.341332 5.835952 3.493214 9.152414 39 H 6.645872 8.713627 4.891958 3.494514 7.515488 40 H 5.142849 7.242452 2.525491 5.647371 6.241298 41 H 4.189017 4.576917 4.923686 10.699238 4.595904 42 H 7.123777 6.257280 8.281066 14.916149 7.131739 43 H 6.713191 6.094336 7.452678 14.704719 6.975835 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647847 6.985372 2.990124 9.638217 6.683623 47 H 6.642789 7.932570 3.470417 10.546430 7.752841 48 H 6.086694 6.954836 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522579 1.504342 2.481249 17 C 7.214554 4.789575 4.817717 3.915581 4.672530 18 C 6.681097 4.387805 4.270114 3.670763 4.346680 19 C 10.394363 8.972014 8.927985 8.919926 9.263367 20 C 7.400313 5.369021 5.282777 4.933532 5.478280 21 C 8.386939 6.411918 6.528321 6.146299 6.769050 22 C 9.269085 7.492026 7.594902 7.344597 7.885182 23 C 9.275473 7.683387 7.628970 7.543356 7.934264 24 C 8.393180 6.839668 6.597861 6.599028 6.872941 25 C 7.414684 5.641177 5.342651 5.237057 5.562509 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752296 3.588021 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601515 4.874299 5.925432 34 H 4.414290 2.665912 1.923667 2.470373 3.065772 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131695 5.747493 5.877009 4.951738 5.671653 37 H 8.625804 6.564984 6.820690 6.312895 7.046762 38 H 10.104188 8.352790 8.556459 8.275308 8.863553 39 H 8.646064 7.296817 6.938981 7.074719 7.214824 40 H 6.869280 5.155116 4.627011 4.613639 4.791260 41 H 4.047371 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091393 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745243 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616153 11.491680 7.770011 32 H 6.777550 7.956504 7.074028 8.928405 7.173689 33 H 5.731543 7.623355 7.225607 11.307117 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829013 2.741430 2.729873 4.583050 2.163401 38 H 6.866409 5.069143 4.648093 2.675481 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035286 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876280 44 H 3.379886 5.139699 5.008907 9.885333 6.130772 45 H 2.556637 3.927251 3.540251 8.132812 4.485817 46 H 2.766988 4.796136 4.187585 8.573782 5.083941 47 H 2.690421 4.482090 4.395357 9.435868 5.582051 48 H 3.436362 5.706845 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036402 9.077348 9.031112 7.922386 6.712235 27 C 8.698124 9.605309 9.359044 8.136724 7.052727 28 C 10.081373 10.988527 10.717452 9.472947 8.413582 29 C 10.846742 11.853575 11.708558 10.518358 9.377559 30 C 10.332332 11.439323 11.457319 10.361672 9.131636 31 C 8.978985 10.109979 10.189790 9.146824 7.884951 32 H 7.949500 8.401466 8.133951 7.370459 6.859910 33 H 9.105798 10.072978 10.137825 9.239448 8.180850 34 H 5.103134 5.998766 5.846267 4.729814 3.535615 35 H 6.804424 8.074367 8.403189 7.546270 6.171283 36 H 2.932182 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040141 8.662782 7.388696 6.406025 42 H 11.923806 12.919535 12.745441 11.534533 10.415731 43 H 11.065144 12.224332 12.325074 11.274977 10.012224 44 H 7.095281 8.254011 8.567306 7.791104 6.554735 45 H 5.426186 6.526810 6.825711 6.107291 4.917458 46 H 6.440690 7.428282 7.307526 6.150623 4.920049 47 H 6.779488 7.936284 8.091811 7.127130 5.814772 48 H 7.831951 8.934990 8.935007 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197650 7.207270 33 H 3.174598 3.708359 4.122242 4.110017 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340731 9.143874 10.514498 11.166447 10.527547 38 H 10.055678 10.629306 12.014892 12.850677 12.390314 39 H 8.144523 8.173829 9.455330 10.592917 10.578234 40 H 5.893335 6.117168 7.455020 8.467676 8.313681 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731920 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041089 4.991169 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860999 8.761242 8.544462 5.215893 5.207856 37 H 9.150470 8.404895 9.278510 5.631489 6.818173 38 H 11.044734 9.156575 10.911055 7.022254 8.942664 39 H 9.441053 7.424369 9.518298 5.019083 8.084061 40 H 7.126736 6.495488 7.597807 2.752034 5.630493 41 H 3.369655 5.280526 4.270745 3.172618 4.523839 42 H 3.390749 7.978827 4.877098 6.933497 6.066688 43 H 2.136509 7.995355 4.120215 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556438 45 H 4.109455 4.603098 3.785199 2.558546 3.022970 46 H 4.246878 7.426931 6.270676 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874002 2.512153 48 H 3.062201 7.887414 5.749552 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312187 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804053 10.085864 7.324194 5.425704 42 H 11.096142 12.249495 13.922019 11.567477 9.485505 43 H 9.734763 11.177404 13.144238 11.543549 9.235668 44 H 6.030597 7.107259 9.061298 8.306217 6.113441 45 H 4.832626 5.528804 7.345099 6.678488 4.606641 46 H 5.807054 6.876297 8.453195 6.377326 4.041523 47 H 5.372198 6.964998 8.864985 7.545814 5.158478 48 H 6.702991 8.111927 9.924021 8.087218 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390535 6.054297 4.766687 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661586569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3596 1034. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000055 0.000000747 0.000000276 2 9 0.000000291 0.000001112 0.000000685 3 9 -0.000000469 0.000000343 -0.000000117 4 8 -0.000000154 -0.000000040 -0.000000115 5 7 0.000000646 -0.000000056 0.000000289 6 7 0.000000895 -0.000000691 0.000000190 7 7 0.000000938 -0.000000532 0.000000442 8 7 -0.000000257 0.000000075 -0.000000086 9 7 -0.000000434 -0.000002042 -0.000001174 10 6 0.000000956 -0.000000764 0.000000228 11 6 0.000001037 -0.000000082 0.000000424 12 6 0.000000409 0.000000115 0.000000411 13 6 0.000000057 0.000000348 0.000000123 14 6 -0.000000216 0.000000699 0.000000205 15 6 -0.000000606 0.000000788 -0.000000026 16 6 -0.000000021 0.000000447 0.000000099 17 6 -0.000000016 0.000000269 0.000000128 18 6 -0.000000140 -0.000000052 -0.000000094 19 6 -0.000000238 -0.000001818 -0.000000859 20 6 -0.000000196 -0.000000493 -0.000000243 21 6 -0.000000050 -0.000000610 -0.000000351 22 6 -0.000000129 -0.000001021 -0.000000507 23 6 -0.000000377 -0.000001257 -0.000000774 24 6 -0.000000454 -0.000001146 -0.000000872 25 6 -0.000000404 -0.000000758 -0.000000566 26 6 -0.000000043 0.000000543 0.000000251 27 6 -0.000000223 0.000000359 -0.000000001 28 6 -0.000000235 0.000000496 0.000000119 29 6 -0.000000148 0.000000920 0.000000327 30 6 0.000000095 0.000001103 0.000000472 31 6 0.000000166 0.000000888 0.000000517 32 1 0.000001018 -0.000001144 0.000000096 33 1 0.000000911 0.000000166 0.000000640 34 1 -0.000000167 -0.000000149 -0.000000158 35 1 -0.000000052 0.000000925 0.000000392 36 1 0.000000062 0.000000284 0.000000150 37 1 0.000000146 -0.000000428 -0.000000131 38 1 0.000000042 -0.000001163 -0.000000485 39 1 -0.000000614 -0.000001361 -0.000000951 40 1 -0.000000541 -0.000000613 -0.000000583 41 1 -0.000000326 0.000000045 -0.000000193 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000194 0.000001390 0.000000736 44 1 0.000000649 0.000000474 0.000000551 45 1 0.000000542 0.000000052 0.000000368 46 1 -0.000000823 0.000000538 -0.000000243 47 1 -0.000000809 0.000001048 -0.000000001 48 1 -0.000000696 0.000001005 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 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= -1.91D-11 DEPred=-1.19D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.61530958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 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0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.178210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110898 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379677 15 6 0 -1.369737 7.119386 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362914 10.063667 22 6 0 0.820039 5.787060 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345656 9.012283 25 6 0 1.325483 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801774 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020649 6.776321 10.485672 38 1 0 0.630863 5.739802 11.979828 39 1 0 3.190856 4.948620 8.607837 40 1 0 1.513978 5.969760 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490036 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371465 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852449 0.000000 6 N 5.938703 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218945 5.844669 6.183122 4.074174 2.083204 11 C 6.596114 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242066 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071506 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316369 9.898634 5.606810 7.152388 25 C 4.981851 7.997035 8.962268 4.468941 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102629 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851076 37 H 4.423459 8.746274 11.360538 6.574107 7.303900 38 H 6.770110 10.822117 12.673208 7.979469 8.812673 39 H 7.122447 9.755115 9.735508 5.794998 7.480524 40 H 4.926400 7.377034 7.952432 3.622005 5.632863 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445863 0.000000 9 N 9.194537 11.289965 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044448 2.306737 7.760531 7.354311 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555418 8.807132 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207159 9.422977 5.089862 2.592214 8.191112 24 C 6.385517 8.562497 4.252122 3.510836 7.373234 25 C 5.552417 7.755022 2.871221 4.833495 6.672525 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915189 6.306046 30 C 5.916244 5.428595 6.690524 13.790192 6.208606 31 C 4.909031 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683600 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057394 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125001 4.073551 5.635899 8.125580 38 H 8.110476 10.341297 5.835948 3.493214 9.152383 39 H 6.645949 8.713721 4.891962 3.494513 7.515583 40 H 5.142932 7.242544 2.525497 5.647372 6.241393 41 H 4.189003 4.576929 4.923688 10.699242 4.595899 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713179 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978862 4.118085 45 H 2.525237 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985384 2.990120 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394385 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386913 6.411893 6.528307 6.146295 6.769052 22 C 9.269068 7.492007 7.594891 7.344593 7.885183 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393229 6.839692 6.597875 6.599030 6.872930 25 C 7.414732 5.641203 5.342667 5.237060 5.562498 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414304 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877006 4.951738 5.671658 37 H 8.625748 6.564939 6.820664 6.312887 7.046768 38 H 10.104153 8.352760 8.556441 8.275303 8.863557 39 H 8.646140 7.296857 6.939005 7.074724 7.214809 40 H 6.869358 5.155164 4.627043 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247906 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956508 7.074040 8.928444 7.173709 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787495 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518372 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131650 31 C 8.978971 10.109968 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133985 7.370531 6.859977 33 H 9.105770 10.072959 10.137839 9.239492 8.180893 34 H 5.103123 5.998757 5.846268 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923795 12.919525 12.745443 11.534547 10.415744 43 H 11.065131 12.224321 12.325075 11.274989 10.012236 44 H 7.095253 8.253990 8.567306 7.791124 6.554755 45 H 5.426158 6.526789 6.825712 6.107313 4.917482 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936291 8.091805 7.127113 5.814755 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435963 7.197632 7.207254 33 H 3.174613 3.708385 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143852 10.514476 11.166423 10.527522 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173854 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761245 8.544443 5.215892 5.207856 37 H 9.150445 8.404847 9.278453 5.631468 6.818163 38 H 11.044717 9.156546 10.911018 7.022239 8.942659 39 H 9.441076 7.424476 9.518368 5.019107 8.084067 40 H 7.126762 6.495589 7.597879 2.752073 5.630500 41 H 3.369655 5.280516 4.270774 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270691 2.645809 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804032 10.085849 7.324221 5.425737 42 H 11.096140 12.249472 13.922003 11.567501 9.485530 43 H 9.734759 11.177379 13.144220 11.543571 9.235691 44 H 6.030581 7.107211 9.061265 8.306252 6.113481 45 H 4.832614 5.528755 7.345066 6.678525 4.606689 46 H 5.807058 6.876304 8.453199 6.377306 4.041497 47 H 5.372208 6.965018 8.864998 7.545789 5.158446 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658928596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000019 0.000000729 0.000000368 2 9 0.000000346 0.000001102 0.000000663 3 9 -0.000000437 0.000000324 -0.000000131 4 8 -0.000000158 -0.000000057 -0.000000097 5 7 0.000000904 -0.000000306 0.000000502 6 7 0.000000473 -0.000000412 0.000000020 7 7 0.000001301 -0.000000399 0.000000311 8 7 -0.000000197 0.000000056 -0.000000051 9 7 -0.000000446 -0.000002046 -0.000001184 10 6 0.000000945 -0.000000917 0.000000295 11 6 0.000000603 -0.000000293 0.000000571 12 6 0.000000650 0.000000322 0.000000355 13 6 0.000000005 0.000000323 0.000000193 14 6 -0.000000163 0.000000633 0.000000141 15 6 -0.000000689 0.000000843 -0.000000020 16 6 -0.000000120 0.000000412 0.000000208 17 6 -0.000000022 0.000000278 0.000000113 18 6 -0.000000083 -0.000000015 -0.000000217 19 6 -0.000000242 -0.000001777 -0.000000863 20 6 -0.000000191 -0.000000469 -0.000000386 21 6 -0.000000049 -0.000000658 -0.000000312 22 6 -0.000000192 -0.000001021 -0.000000485 23 6 -0.000000303 -0.000001302 -0.000000796 24 6 -0.000000453 -0.000001115 -0.000000835 25 6 -0.000000440 -0.000000685 -0.000000570 26 6 -0.000000014 0.000000515 0.000000187 27 6 -0.000000237 0.000000326 0.000000057 28 6 -0.000000288 0.000000549 0.000000045 29 6 -0.000000101 0.000000895 0.000000322 30 6 0.000000055 0.000001092 0.000000591 31 6 0.000000100 0.000000910 0.000000443 32 1 0.000001073 -0.000001129 0.000000108 33 1 0.000000935 0.000000238 0.000000586 34 1 -0.000000174 -0.000000127 -0.000000172 35 1 -0.000000026 0.000000961 0.000000394 36 1 -0.000000011 0.000000290 0.000000134 37 1 0.000000131 -0.000000492 -0.000000111 38 1 0.000000019 -0.000001198 -0.000000486 39 1 -0.000000594 -0.000001322 -0.000000951 40 1 -0.000000495 -0.000000604 -0.000000541 41 1 -0.000000350 0.000000047 -0.000000171 42 1 -0.000000159 0.000001043 0.000000360 43 1 0.000000200 0.000001395 0.000000725 44 1 0.000000652 0.000000447 0.000000624 45 1 0.000000533 0.000000054 0.000000283 46 1 -0.000000789 0.000000541 -0.000000227 47 1 -0.000000791 0.000001036 -0.000000015 48 1 -0.000000693 0.000000984 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 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= 5.96D-11 DEPred=-1.18D-11 R=-5.06D+00 Trust test=-5.06D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.29797832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.835091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979467 6.699242 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391325 9.345232 -0.041481 4 8 0 1.083777 8.428250 4.480557 5 7 0 1.110909 11.214538 5.090711 6 7 0 2.125527 10.941213 5.939064 7 7 0 2.681297 12.651135 4.565562 8 7 0 -0.489328 7.380108 6.492309 9 7 0 3.766288 4.199803 11.972323 10 6 0 3.039750 11.827487 5.584277 11 6 0 1.459781 12.231643 4.281602 12 6 0 -0.109696 10.439044 5.114162 13 6 0 -0.053195 9.196323 4.182569 14 6 0 -1.352530 8.344519 4.379680 15 6 0 -1.369752 7.119395 3.455923 16 6 0 -1.475310 7.895682 5.810245 17 6 0 -2.183651 7.277656 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981170 4.681852 11.262194 20 6 0 0.123639 6.433674 8.681928 21 6 0 -0.110590 6.362866 10.063661 22 6 0 0.820017 5.787018 10.912852 23 6 0 2.016336 5.273705 10.389927 24 6 0 2.265935 5.345721 9.012291 25 6 0 1.325509 5.920976 8.171949 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188351 9.284798 1.974627 28 6 0 1.303019 9.709451 0.659608 29 6 0 0.339169 10.493151 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891915 10.436118 2.099971 32 1 0 3.997293 11.884468 6.084745 33 1 0 0.801819 12.632152 3.523078 34 1 0 0.898476 7.980579 5.330079 35 1 0 -2.210878 8.979449 4.143992 36 1 0 -2.733847 7.070010 8.960869 37 1 0 -1.020697 6.776227 10.485662 38 1 0 0.630822 5.739720 11.979817 39 1 0 3.190906 4.948728 8.607851 40 1 0 1.514022 5.969855 7.105392 41 1 0 1.960984 8.672028 2.421733 42 1 0 0.462289 10.806133 -0.986516 43 1 0 -1.565892 11.471808 0.357051 44 1 0 -0.941699 11.087874 4.836169 45 1 0 -0.251743 10.115182 6.146549 46 1 0 -0.490052 6.497028 3.635559 47 1 0 -2.265131 6.519471 3.637554 48 1 0 -1.371484 7.427382 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927430 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447022 3.884228 5.610095 2.852442 0.000000 6 N 5.938705 5.186198 6.195540 3.086660 1.350503 7 N 7.633034 5.326155 5.677844 4.515755 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384985 9 N 9.349225 12.699489 13.141440 9.011226 10.179103 10 C 7.218950 5.844680 6.183138 4.074167 2.083204 11 C 6.596132 4.018630 5.280927 3.827109 1.345686 12 C 4.088707 3.015389 5.833711 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715535 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714636 6.346404 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188864 11.582968 12.242063 7.976603 9.179383 20 C 3.982864 7.642705 9.471929 4.748865 6.060380 21 C 4.699270 8.734478 10.829034 6.071522 7.054149 22 C 6.073826 9.959791 11.624427 6.958455 7.964918 23 C 6.764676 10.225736 11.204116 6.763244 8.012177 24 C 6.297187 9.316355 9.898616 5.606790 7.152335 25 C 4.981854 7.997020 8.962250 4.468918 6.128775 26 C 5.267970 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155931 30 C 6.931798 2.343703 3.610226 4.799942 4.715042 31 C 5.611428 1.354431 4.068847 3.688101 3.682631 32 H 8.006679 6.919656 6.823305 4.796607 3.125399 33 H 6.777025 3.412374 5.102593 4.320771 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249757 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257326 10.605957 6.040883 6.851087 37 H 4.423456 8.746306 11.360564 6.574137 7.303961 38 H 6.770107 10.822139 12.673227 7.979490 8.812712 39 H 7.122451 9.755089 9.735477 5.794965 7.480443 40 H 4.926406 7.377005 7.952397 3.621957 5.632774 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125373 43 H 7.374191 2.555517 4.510069 5.769515 5.444171 44 H 4.150776 2.316428 6.159328 3.361936 2.072205 45 H 3.497304 3.846043 6.772765 2.721192 2.044554 46 H 4.208509 4.651706 5.471309 2.630699 5.189937 47 H 3.463527 4.388895 6.572884 3.945793 5.962632 48 H 4.611341 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452530 6.445847 0.000000 9 N 9.194505 11.289921 7.632507 0.000000 10 C 1.321801 1.358184 5.749617 9.975798 0.000000 11 C 2.203544 1.322387 5.676588 11.356831 2.087248 12 C 2.434925 3.603324 3.376463 10.049166 3.473872 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903664 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364941 6.792623 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038616 8.044455 2.306736 7.760533 7.354310 18 C 5.252824 7.378637 1.378670 6.862468 6.560364 19 C 8.261202 10.413658 6.486659 1.163213 9.127008 20 C 5.643472 7.883077 2.462904 5.393122 6.869670 21 C 6.555439 8.807159 3.732663 4.832392 7.736382 22 C 7.280705 9.532500 4.877860 3.510305 8.355130 23 C 7.207132 9.422943 5.089863 2.592214 8.191074 24 C 6.385451 8.562418 4.252119 3.510837 7.373151 25 C 5.552350 7.754948 2.871217 4.833496 6.672446 26 C 4.023527 4.382583 4.427011 11.345337 4.659438 27 C 4.397587 4.502672 5.181882 11.508990 4.787746 28 C 5.483284 5.080317 6.531367 12.821912 5.635128 29 C 6.175896 5.530416 7.208053 13.915185 6.306064 30 C 5.916260 5.428606 6.690524 13.790189 6.208623 31 C 4.909044 4.873734 5.365996 12.571946 5.434545 32 H 2.101061 2.151172 6.370646 9.683544 1.081944 33 H 3.232408 2.149318 6.169875 12.299688 3.147119 34 H 3.262188 5.057373 1.907183 8.163211 4.410030 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932606 3.350793 7.717428 8.207885 37 H 6.922239 9.125068 4.073560 5.635898 8.125640 38 H 8.110510 10.341338 5.835953 3.493214 9.152419 39 H 6.645851 8.713602 4.891957 3.494514 7.515462 40 H 5.142826 7.242428 2.525489 5.647371 6.241272 41 H 4.189021 4.576914 4.923686 10.699238 4.595905 42 H 7.123781 6.257283 8.281066 14.916149 7.131745 43 H 6.713195 6.094341 7.452678 14.704719 6.975840 44 H 3.262784 3.955137 4.085947 10.978859 4.118085 45 H 2.525232 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985369 2.990126 9.638221 6.683621 47 H 6.642789 7.932569 3.470418 10.546433 7.752840 48 H 6.086695 6.954836 4.179222 11.326929 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789578 4.817718 3.915581 4.672529 18 C 6.681096 4.387806 4.270114 3.670763 4.346681 19 C 10.394356 8.972013 8.927985 8.919927 9.263369 20 C 7.400310 5.369021 5.282777 4.933533 5.478280 21 C 8.386943 6.411924 6.528324 6.146300 6.769049 22 C 9.269087 7.492030 7.594904 7.344597 7.885183 23 C 9.275467 7.683387 7.628970 7.543356 7.934266 24 C 8.393166 6.839662 6.597857 6.599028 6.872945 25 C 7.414671 5.641171 5.342647 5.237056 5.562512 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534615 3.622773 3.664301 28 C 4.416431 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090118 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601513 4.874299 5.925430 34 H 4.414285 2.665911 1.923666 2.470373 3.065773 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131698 5.747496 5.877010 4.951737 5.671651 37 H 8.625816 6.564995 6.820697 6.312897 7.046760 38 H 10.104195 8.352798 8.556463 8.275309 8.863552 39 H 8.646044 7.296807 6.938975 7.074718 7.214829 40 H 6.869259 5.155105 4.627003 4.613638 4.791265 41 H 4.047367 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056706 43 H 5.013397 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179014 46 H 6.091390 4.227343 2.788595 2.170439 1.092467 47 H 6.849722 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097430 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777547 7.956502 7.074023 8.928391 7.173682 33 H 5.731544 7.623359 7.225607 11.307111 8.092885 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671945 13.627232 9.876280 44 H 3.379889 5.139704 5.008910 9.885333 6.130773 45 H 2.556637 3.927254 3.540252 8.132812 4.485818 46 H 2.766988 4.796134 4.187585 8.573786 5.083942 47 H 2.690420 4.482087 4.395356 9.435871 5.582051 48 H 3.436362 5.706844 5.403191 10.241518 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077351 9.031112 7.922383 6.712232 27 C 8.698127 9.605311 9.359043 8.136721 7.052723 28 C 10.081375 10.988530 10.717451 9.472944 8.413579 29 C 10.846745 11.853578 11.708558 10.518355 9.377556 30 C 10.332335 11.439325 11.457319 10.361669 9.131633 31 C 8.978988 10.109982 10.189790 9.146821 7.884948 32 H 7.949501 8.401464 8.133939 7.370437 6.859890 33 H 9.105804 10.072981 10.137820 9.239436 8.180839 34 H 5.103137 5.998768 5.846267 4.729810 3.535611 35 H 6.804425 8.074368 8.403189 7.546269 6.171283 36 H 2.932180 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247589 9.040144 8.662781 7.388692 6.406021 42 H 11.923809 12.919537 12.745441 11.534530 10.415728 43 H 11.065147 12.224334 12.325074 11.274974 10.012221 44 H 7.095287 8.254016 8.567307 7.791099 6.554730 45 H 5.426192 6.526815 6.825711 6.107286 4.917452 46 H 6.440690 7.428283 7.307529 6.150627 4.920053 47 H 6.779486 7.936283 8.091813 7.127135 5.814777 48 H 7.831951 8.934990 8.935009 7.822216 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627578 5.616182 6.435986 7.197656 7.207275 33 H 3.174595 3.708354 4.122237 4.110014 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302185 8.312431 9.600722 10.033393 9.220722 37 H 8.340737 9.143880 10.514504 11.166452 10.527552 38 H 10.055682 10.629310 12.014896 12.850681 12.390318 39 H 8.144517 8.173823 9.455324 10.592911 10.578229 40 H 5.893328 6.117161 7.455014 8.467670 8.313675 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937861 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653409 4.731918 5.436427 5.219754 47 H 4.007319 4.726405 5.637005 5.956926 5.402373 48 H 2.666398 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471514 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041084 4.991165 0.000000 35 H 2.835414 7.123696 4.775366 3.474569 0.000000 36 H 7.861000 8.761241 8.544468 5.215894 5.207856 37 H 9.150476 8.404904 9.278523 5.631494 6.818174 38 H 11.044739 9.156579 10.911063 7.022258 8.942665 39 H 9.441048 7.424339 9.518280 5.019077 8.084060 40 H 7.126730 6.495460 7.597789 2.752025 5.630491 41 H 3.369655 5.280529 4.270738 3.172618 4.523839 42 H 3.390749 7.978834 4.877096 6.933498 6.066688 43 H 2.136509 7.995361 4.120217 6.556890 4.579169 44 H 2.813192 5.156272 2.673735 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022968 46 H 4.246877 7.426930 6.270672 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062200 7.887415 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712188 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804058 10.085868 7.324188 5.425696 42 H 11.096142 12.249500 13.922023 11.567472 9.485499 43 H 9.734765 11.177410 13.144242 11.543544 9.235663 44 H 6.030603 7.107271 9.061306 8.306209 6.113432 45 H 4.832629 5.528816 7.345107 6.678479 4.606630 46 H 5.807052 6.876296 8.453195 6.377332 4.041530 47 H 5.372195 6.964993 8.864982 7.545822 5.158486 48 H 6.702989 8.111926 9.924021 8.087222 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538670 0.000000 45 H 4.566521 7.201936 6.089804 1.771797 0.000000 46 H 3.494506 6.390534 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904942 4.824720 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662129444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000024 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000032 0.000000743 0.000000258 2 9 0.000000278 0.000001117 0.000000690 3 9 -0.000000478 0.000000348 -0.000000111 4 8 -0.000000152 -0.000000042 -0.000000119 5 7 0.000000591 -0.000000005 0.000000233 6 7 0.000000985 -0.000000757 0.000000266 7 7 0.000000837 -0.000000583 0.000000462 8 7 -0.000000270 0.000000079 -0.000000098 9 7 -0.000000413 -0.000002053 -0.000001155 10 6 0.000000965 -0.000000702 0.000000185 11 6 0.000001166 0.000000002 0.000000390 12 6 0.000000342 0.000000059 0.000000418 13 6 0.000000056 0.000000328 0.000000107 14 6 -0.000000223 0.000000713 0.000000214 15 6 -0.000000594 0.000000783 -0.000000022 16 6 -0.000000031 0.000000474 0.000000027 17 6 -0.000000020 0.000000265 0.000000140 18 6 -0.000000157 -0.000000064 -0.000000033 19 6 -0.000000336 -0.000001765 -0.000000947 20 6 -0.000000194 -0.000000501 -0.000000214 21 6 -0.000000017 -0.000000619 -0.000000353 22 6 -0.000000062 -0.000001049 -0.000000528 23 6 -0.000000395 -0.000001245 -0.000000780 24 6 -0.000000450 -0.000001162 -0.000000800 25 6 -0.000000397 -0.000000774 -0.000000530 26 6 -0.000000041 0.000000549 0.000000269 27 6 -0.000000215 0.000000362 -0.000000016 28 6 -0.000000228 0.000000488 0.000000127 29 6 -0.000000149 0.000000921 0.000000330 30 6 0.000000101 0.000001106 0.000000451 31 6 0.000000169 0.000000890 0.000000524 32 1 0.000000996 -0.000001149 0.000000088 33 1 0.000000920 0.000000141 0.000000667 34 1 -0.000000160 -0.000000152 -0.000000157 35 1 -0.000000055 0.000000920 0.000000396 36 1 0.000000072 0.000000283 0.000000149 37 1 0.000000144 -0.000000416 -0.000000129 38 1 0.000000051 -0.000001158 -0.000000502 39 1 -0.000000630 -0.000001363 -0.000000944 40 1 -0.000000541 -0.000000615 -0.000000605 41 1 -0.000000321 0.000000044 -0.000000196 42 1 -0.000000160 0.000001037 0.000000370 43 1 0.000000194 0.000001389 0.000000738 44 1 0.000000646 0.000000483 0.000000538 45 1 0.000000538 0.000000047 0.000000397 46 1 -0.000000827 0.000000536 -0.000000246 47 1 -0.000000810 0.000001052 0.000000001 48 1 -0.000000696 0.000001009 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000047 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= 2.77D-11 DEPred=-1.84D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.76946474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.116917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584264 11 6 0 1.459746 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362918 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265904 5.345652 9.012282 25 6 0 1.325481 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084723 33 1 0 0.801770 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020646 6.776328 10.485672 38 1 0 0.630866 5.739808 11.979829 39 1 0 3.190852 4.948612 8.607837 40 1 0 1.513974 5.969753 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 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6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642703 9.471930 4.748866 6.060388 21 C 4.699271 8.734460 10.829021 6.071504 7.054118 22 C 6.073827 9.959776 11.624416 6.958441 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316371 9.898636 5.606812 7.152391 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823278 4.796611 3.125399 33 H 6.776998 3.412359 5.102632 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040881 6.851075 37 H 4.423459 8.746271 11.360536 6.574105 7.303895 38 H 6.770110 10.822115 12.673207 7.979468 8.812670 39 H 7.122447 9.755117 9.735511 5.795001 7.480530 40 H 4.926399 7.377036 7.952435 3.622009 5.632870 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444161 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832393 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592215 8.191114 24 C 6.385522 8.562502 4.252122 3.510837 7.373240 25 C 5.552422 7.755028 2.871222 4.833496 6.672530 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530410 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922179 9.124996 4.073550 5.635899 8.125575 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645956 8.713729 4.891963 3.494513 7.515592 40 H 5.142940 7.242553 2.525498 5.647372 6.241402 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123759 6.257276 8.281066 14.916154 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478278 21 C 8.386911 6.411891 6.528305 6.146294 6.769053 22 C 9.269066 7.492006 7.594890 7.344593 7.885184 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393233 6.839694 6.597876 6.599031 6.872930 25 C 7.414736 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625743 6.564935 6.820662 6.312886 7.046769 38 H 10.104149 8.352757 8.556440 8.275302 8.863557 39 H 8.646147 7.296861 6.939008 7.074724 7.214808 40 H 6.869366 5.155169 4.627046 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074042 8.928448 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643360 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146838 7.884965 32 H 7.949483 8.401459 8.133989 7.370538 6.859984 33 H 9.105767 10.072957 10.137840 9.239496 8.180896 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388714 6.406044 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012238 44 H 7.095251 8.253988 8.567306 7.791125 6.554757 45 H 5.426155 6.526787 6.825712 6.107315 4.917485 46 H 6.440693 7.428283 7.307519 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935001 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174615 3.708387 4.122271 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143849 10.514474 11.166421 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390295 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893367 6.117201 7.455051 8.467705 8.313708 41 H 2.147778 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544441 5.215892 5.207856 37 H 9.150442 8.404843 9.278447 5.631466 6.818162 38 H 11.044715 9.156544 10.911014 7.022238 8.942658 39 H 9.441078 7.424486 9.518374 5.019109 8.084068 40 H 7.126764 6.495599 7.597886 2.752076 5.630501 41 H 3.369655 5.280515 4.270777 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645809 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425740 42 H 11.096140 12.249470 13.922001 11.567504 9.485533 43 H 9.734759 11.177377 13.144218 11.543573 9.235694 44 H 6.030580 7.107206 9.061262 8.306255 6.113485 45 H 4.832614 5.528750 7.345063 6.678528 4.606693 46 H 5.807059 6.876305 8.453200 6.377304 4.041496 47 H 5.372208 6.965020 8.865000 7.545787 5.158443 48 H 6.702996 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658483027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2841 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000075 0.000000704 0.000000405 2 9 0.000000347 0.000001099 0.000000666 3 9 -0.000000442 0.000000325 -0.000000123 4 8 -0.000000122 -0.000000065 -0.000000108 5 7 0.000000727 -0.000000372 0.000000446 6 7 0.000000594 -0.000000460 0.000000187 7 7 0.000001274 -0.000000583 0.000000458 8 7 -0.000000089 0.000000054 -0.000000141 9 7 -0.000000418 -0.000002065 -0.000001157 10 6 0.000000962 -0.000000716 0.000000088 11 6 0.000000776 -0.000000117 0.000000534 12 6 0.000000607 0.000000277 0.000000326 13 6 -0.000000017 0.000000283 0.000000220 14 6 -0.000000146 0.000000616 0.000000167 15 6 -0.000000712 0.000000858 -0.000000015 16 6 -0.000000264 0.000000450 0.000000184 17 6 -0.000000085 0.000000309 0.000000071 18 6 -0.000000154 -0.000000032 -0.000000098 19 6 -0.000000387 -0.000001682 -0.000000994 20 6 -0.000000163 -0.000000469 -0.000000406 21 6 -0.000000065 -0.000000661 -0.000000263 22 6 -0.000000131 -0.000001047 -0.000000503 23 6 -0.000000217 -0.000001358 -0.000000730 24 6 -0.000000449 -0.000001132 -0.000000743 25 6 -0.000000409 -0.000000689 -0.000000594 26 6 -0.000000013 0.000000523 0.000000178 27 6 -0.000000202 0.000000312 0.000000034 28 6 -0.000000306 0.000000572 0.000000019 29 6 -0.000000088 0.000000882 0.000000337 30 6 0.000000070 0.000001084 0.000000596 31 6 0.000000061 0.000000942 0.000000410 32 1 0.000001025 -0.000001161 0.000000107 33 1 0.000000899 0.000000235 0.000000580 34 1 -0.000000187 -0.000000125 -0.000000161 35 1 -0.000000013 0.000000966 0.000000395 36 1 -0.000000007 0.000000295 0.000000122 37 1 0.000000136 -0.000000484 -0.000000114 38 1 0.000000013 -0.000001179 -0.000000499 39 1 -0.000000615 -0.000001325 -0.000000964 40 1 -0.000000500 -0.000000615 -0.000000553 41 1 -0.000000353 0.000000046 -0.000000158 42 1 -0.000000160 0.000001043 0.000000365 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000652 0.000000461 0.000000631 45 1 0.000000543 0.000000052 0.000000303 46 1 -0.000000777 0.000000538 -0.000000224 47 1 -0.000000781 0.000001038 -0.000000019 48 1 -0.000000691 0.000000981 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000035 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= -6.50D-11 DEPred=-2.12D-11 R= 3.07D+00 Trust test= 3.07D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.41074841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.024469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979468 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391330 9.345238 -0.041478 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125526 10.941215 5.939061 7 7 0 2.681286 12.651144 4.565565 8 7 0 -0.489328 7.380105 6.492308 9 7 0 3.766286 4.199797 11.972322 10 6 0 3.039745 11.827493 5.584275 11 6 0 1.459772 12.231650 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182569 14 6 0 -1.352529 8.344516 4.379678 15 6 0 -1.369748 7.119392 3.455922 16 6 0 -1.475309 7.895680 5.810243 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110581 6.362883 10.063663 22 6 0 0.820025 5.787033 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265926 5.345700 9.012288 25 6 0 1.325500 5.920957 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188354 9.284800 1.974629 28 6 0 1.303022 9.709455 0.659610 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997288 11.884476 6.084741 33 1 0 0.801806 12.632159 3.523085 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210878 8.979445 4.143989 36 1 0 -2.733845 7.070014 8.960870 37 1 0 -1.020680 6.776260 10.485665 38 1 0 0.630837 5.739750 11.979820 39 1 0 3.190889 4.948692 8.607845 40 1 0 1.514007 5.969823 7.105387 41 1 0 1.960987 8.672031 2.421735 42 1 0 0.462293 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357050 44 1 0 -0.941702 11.087870 4.836170 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490047 6.497026 3.635559 47 1 0 -2.265127 6.519467 3.637551 48 1 0 -1.371478 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610093 2.852444 0.000000 6 N 5.938703 5.186196 6.195534 3.086659 1.350503 7 N 7.633029 5.326152 5.677846 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179107 10 C 7.218947 5.844678 6.183133 4.074169 2.083204 11 C 6.596126 4.018628 5.280931 3.827114 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179387 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734472 10.829029 6.071516 7.054137 22 C 6.073826 9.959786 11.624423 6.958450 7.964909 23 C 6.764675 10.225736 11.204116 6.763244 8.012180 24 C 6.297186 9.316359 9.898621 5.606796 7.152351 25 C 4.981853 7.997025 8.962256 4.468926 6.128791 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919653 6.823298 4.796608 3.125399 33 H 6.777018 3.412371 5.102602 4.320777 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851082 37 H 4.423457 8.746295 11.360555 6.574126 7.303938 38 H 6.770108 10.822131 12.673220 7.979482 8.812696 39 H 7.122450 9.755098 9.735487 5.794976 7.480469 40 H 4.926404 7.377015 7.952409 3.621973 5.632803 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150769 2.316429 6.159328 3.361936 2.072205 45 H 3.497300 3.846044 6.772765 2.721192 2.044554 46 H 4.208511 4.651707 5.471312 2.630699 5.189938 47 H 3.463532 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445851 0.000000 9 N 9.194512 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975808 0.000000 11 C 2.203544 1.322387 5.676591 11.356838 2.087248 12 C 2.434925 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252826 7.378638 1.378670 6.862468 6.560366 19 C 8.261208 10.413667 6.486659 1.163213 9.127017 20 C 5.643475 7.883080 2.462904 5.393122 6.869674 21 C 6.555429 8.807147 3.732662 4.832392 7.736371 22 C 7.280697 9.532491 4.877859 3.510305 8.355122 23 C 7.207138 9.422951 5.089863 2.592214 8.191082 24 C 6.385470 8.562440 4.252120 3.510837 7.373175 25 C 5.552370 7.754970 2.871218 4.833496 6.672469 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397582 4.502673 5.181883 11.508990 4.787743 28 C 5.483279 5.080318 6.531367 12.821912 5.635124 29 C 6.175890 5.530414 7.208054 13.915185 6.306059 30 C 5.916256 5.428603 6.690524 13.790189 6.208619 31 C 4.909041 4.873732 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370651 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299694 3.147119 34 H 3.262190 5.057379 1.907183 8.163211 4.410034 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922216 9.125043 4.073557 5.635898 8.125616 38 H 8.110494 10.341320 5.835951 3.493214 9.152402 39 H 6.645881 8.713638 4.891959 3.494514 7.515499 40 H 5.142861 7.242465 2.525492 5.647372 6.241311 41 H 4.189016 4.576918 4.923686 10.699238 4.595903 42 H 7.123776 6.257281 8.281066 14.916149 7.131739 43 H 6.713191 6.094337 7.452677 14.704719 6.975835 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985373 2.990124 9.638217 6.683623 47 H 6.642788 7.932571 3.470417 10.546431 7.752841 48 H 6.086693 6.954837 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789574 4.817716 3.915581 4.672531 18 C 6.681095 4.387804 4.270113 3.670762 4.346681 19 C 10.394362 8.972014 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386931 6.411913 6.528318 6.146298 6.769051 22 C 9.269078 7.492022 7.594899 7.344596 7.885183 23 C 9.275472 7.683387 7.628970 7.543356 7.934264 24 C 8.393184 6.839671 6.597863 6.599029 6.872940 25 C 7.414690 5.641181 5.342653 5.237057 5.562508 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414291 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877009 4.951738 5.671653 37 H 8.625791 6.564975 6.820685 6.312893 7.046763 38 H 10.104178 8.352784 8.556455 8.275307 8.863555 39 H 8.646073 7.296824 6.938985 7.074720 7.214823 40 H 6.869291 5.155125 4.627017 4.613641 4.791257 41 H 4.047372 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956501 7.074026 8.928403 7.173687 33 H 5.731543 7.623353 7.225605 11.307116 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139697 5.008906 9.885333 6.130771 45 H 2.556637 3.927249 3.540250 8.132812 4.485816 46 H 2.766988 4.796136 4.187585 8.573783 5.083941 47 H 2.690421 4.482091 4.395358 9.435869 5.582051 48 H 3.436362 5.706846 5.403191 10.241516 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031112 7.922388 6.712238 27 C 8.698121 9.605306 9.359043 8.136726 7.052729 28 C 10.081370 10.988525 10.717451 9.472949 8.413585 29 C 10.846740 11.853573 11.708558 10.518360 9.377561 30 C 10.332330 11.439320 11.457319 10.361674 9.131639 31 C 8.978982 10.109977 10.189789 9.146826 7.884953 32 H 7.949491 8.401457 8.133949 7.370464 6.859916 33 H 9.105791 10.072972 10.137824 9.239452 8.180856 34 H 5.103132 5.998764 5.846267 4.729816 3.535618 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388698 6.406027 42 H 11.923804 12.919533 12.745441 11.534535 10.415733 43 H 11.065141 12.224330 12.325074 11.274979 10.012226 44 H 7.095276 8.254007 8.567306 7.791107 6.554738 45 H 5.426180 6.526805 6.825711 6.107295 4.917462 46 H 6.440691 7.428283 7.307526 6.150621 4.920048 47 H 6.779491 7.936287 8.091811 7.127128 5.814770 48 H 7.831952 8.934990 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616178 6.435980 7.197650 7.207269 33 H 3.174600 3.708362 4.122245 4.110020 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340726 9.143870 10.514494 11.166442 10.527542 38 H 10.055674 10.629303 12.014889 12.850673 12.390310 39 H 8.144527 8.173833 9.455334 10.592921 10.578238 40 H 5.893340 6.117173 7.455025 8.467681 8.313685 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219755 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991170 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761239 8.544460 5.215893 5.207856 37 H 9.150465 8.404880 9.278498 5.631484 6.818170 38 H 11.044731 9.156562 10.911045 7.022251 8.942663 39 H 9.441057 7.424381 9.518307 5.019087 8.084062 40 H 7.126741 6.495501 7.597818 2.752041 5.630494 41 H 3.369655 5.280525 4.270748 3.172618 4.523839 42 H 3.390749 7.978826 4.877101 6.933498 6.066688 43 H 2.136509 7.995355 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556439 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270678 2.645813 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887414 5.749554 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804048 10.085861 7.324198 5.425709 42 H 11.096142 12.249490 13.922015 11.567481 9.485510 43 H 9.734763 11.177399 13.144234 11.543552 9.235673 44 H 6.030596 7.107250 9.061292 8.306223 6.113449 45 H 4.832624 5.528794 7.345092 6.678494 4.606650 46 H 5.807054 6.876299 8.453197 6.377324 4.041519 47 H 5.372199 6.965002 8.864989 7.545811 5.158473 48 H 6.702992 8.111928 9.924022 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661614472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000041 0.000000752 0.000000262 2 9 0.000000299 0.000001110 0.000000679 3 9 -0.000000465 0.000000341 -0.000000119 4 8 -0.000000173 -0.000000033 -0.000000114 5 7 0.000000736 0.000000057 0.000000248 6 7 0.000000877 -0.000000729 0.000000229 7 7 0.000000832 -0.000000490 0.000000330 8 7 -0.000000241 0.000000049 -0.000000020 9 7 -0.000000386 -0.000002076 -0.000001129 10 6 0.000000947 -0.000000838 0.000000294 11 6 0.000001000 -0.000000093 0.000000405 12 6 0.000000418 0.000000109 0.000000401 13 6 0.000000071 0.000000340 0.000000122 14 6 -0.000000207 0.000000675 0.000000188 15 6 -0.000000614 0.000000795 -0.000000027 16 6 -0.000000104 0.000000485 0.000000069 17 6 0.000000039 0.000000271 0.000000105 18 6 -0.000000117 -0.000000072 -0.000000064 19 6 -0.000000395 -0.000001715 -0.000001003 20 6 -0.000000214 -0.000000473 -0.000000288 21 6 -0.000000003 -0.000000631 -0.000000332 22 6 -0.000000051 -0.000001051 -0.000000532 23 6 -0.000000360 -0.000001267 -0.000000766 24 6 -0.000000469 -0.000001153 -0.000000775 25 6 -0.000000391 -0.000000772 -0.000000522 26 6 -0.000000023 0.000000536 0.000000245 27 6 -0.000000233 0.000000358 0.000000013 28 6 -0.000000240 0.000000499 0.000000115 29 6 -0.000000137 0.000000914 0.000000322 30 6 0.000000081 0.000001107 0.000000489 31 6 0.000000158 0.000000891 0.000000514 32 1 0.000001053 -0.000001138 0.000000114 33 1 0.000000960 0.000000148 0.000000691 34 1 -0.000000162 -0.000000147 -0.000000162 35 1 -0.000000049 0.000000928 0.000000397 36 1 0.000000041 0.000000279 0.000000162 37 1 0.000000129 -0.000000430 -0.000000125 38 1 0.000000037 -0.000001163 -0.000000512 39 1 -0.000000635 -0.000001348 -0.000000950 40 1 -0.000000532 -0.000000613 -0.000000591 41 1 -0.000000334 0.000000047 -0.000000192 42 1 -0.000000160 0.000001040 0.000000364 43 1 0.000000194 0.000001392 0.000000732 44 1 0.000000651 0.000000469 0.000000565 45 1 0.000000535 0.000000053 0.000000370 46 1 -0.000000821 0.000000540 -0.000000242 47 1 -0.000000807 0.000001046 -0.000000003 48 1 -0.000000695 0.000001002 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000033 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 1.55D-11 DEPred=-1.02D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.15787101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59165 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13853 0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09013 0.00000 0.00000 0.00001 0.00001 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 -0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07153 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10325 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76926 -0.00000 0.00000 -0.00001 -0.00001 -1.76927 D66 1.34384 -0.00000 0.00000 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0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.421011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584264 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362916 10.063668 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265905 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084723 33 1 0 0.801771 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960874 37 1 0 -1.020647 6.776326 10.485672 38 1 0 0.630865 5.739806 11.979829 39 1 0 3.190853 4.948615 8.607837 40 1 0 1.513976 5.969756 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087861 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179126 10 C 7.218944 5.844668 6.183121 4.074175 2.083204 11 C 6.596112 4.018617 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152390 25 C 4.981851 7.997036 8.962269 4.468942 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919643 6.823279 4.796611 3.125399 33 H 6.776998 3.412359 5.102631 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746272 11.360537 6.574106 7.303897 38 H 6.770110 10.822116 12.673207 7.979468 8.812672 39 H 7.122447 9.755117 9.735510 5.795000 7.480529 40 H 4.926400 7.377035 7.952434 3.622008 5.632868 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194539 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413701 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869692 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280692 9.532485 4.877856 3.510305 8.355120 23 C 7.207161 9.422980 5.089862 2.592214 8.191114 24 C 6.385521 8.562501 4.252122 3.510837 7.373238 25 C 5.552420 7.755026 2.871221 4.833496 6.672529 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922181 9.124998 4.073551 5.635899 8.125577 38 H 8.110474 10.341296 5.835948 3.493214 9.152382 39 H 6.645954 8.713727 4.891962 3.494513 7.515589 40 H 5.142938 7.242550 2.525498 5.647372 6.241399 41 H 4.189002 4.576930 4.923688 10.699243 4.595898 42 H 7.123759 6.257275 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269067 7.492006 7.594890 7.344593 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393232 6.839693 6.597876 6.599031 6.872929 25 C 7.414735 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625745 6.564936 6.820663 6.312886 7.046769 38 H 10.104151 8.352759 8.556440 8.275302 8.863557 39 H 8.646145 7.296860 6.939007 7.074724 7.214808 40 H 6.869364 5.155168 4.627045 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074041 8.928448 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133988 7.370537 6.859982 33 H 9.105769 10.072958 10.137840 9.239495 8.180895 34 H 5.103122 5.998757 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567306 7.791125 6.554756 45 H 5.426156 6.526788 6.825712 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936291 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708387 4.122270 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173856 9.455357 10.592943 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544441 5.215892 5.207856 37 H 9.150443 8.404845 9.278450 5.631466 6.818162 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441077 7.424483 9.518373 5.019108 8.084068 40 H 7.126763 6.495596 7.597884 2.752075 5.630500 41 H 3.369655 5.280515 4.270776 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324223 5.425739 42 H 11.096140 12.249471 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030579 7.107208 9.061263 8.306255 6.113484 45 H 4.832614 5.528752 7.345064 6.678527 4.606692 46 H 5.807059 6.876305 8.453199 6.377304 4.041496 47 H 5.372208 6.965019 8.864999 7.545787 5.158444 48 H 6.702996 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658697687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000015 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2275 230. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000075 0.000000704 0.000000384 2 9 0.000000337 0.000001104 0.000000667 3 9 -0.000000446 0.000000328 -0.000000123 4 8 -0.000000126 -0.000000064 -0.000000107 5 7 0.000000664 -0.000000347 0.000000429 6 7 0.000000648 -0.000000473 0.000000166 7 7 0.000001257 -0.000000560 0.000000460 8 7 -0.000000123 0.000000064 -0.000000153 9 7 -0.000000424 -0.000002058 -0.000001164 10 6 0.000000962 -0.000000717 0.000000110 11 6 0.000000853 -0.000000134 0.000000545 12 6 0.000000577 0.000000238 0.000000342 13 6 -0.000000006 0.000000308 0.000000199 14 6 -0.000000164 0.000000631 0.000000178 15 6 -0.000000690 0.000000848 -0.000000013 16 6 -0.000000234 0.000000452 0.000000150 17 6 -0.000000086 0.000000299 0.000000097 18 6 -0.000000159 -0.000000034 -0.000000085 19 6 -0.000000360 -0.000001706 -0.000000971 20 6 -0.000000168 -0.000000476 -0.000000374 21 6 -0.000000062 -0.000000653 -0.000000278 22 6 -0.000000132 -0.000001043 -0.000000505 23 6 -0.000000239 -0.000001344 -0.000000731 24 6 -0.000000449 -0.000001135 -0.000000763 25 6 -0.000000412 -0.000000698 -0.000000588 26 6 -0.000000013 0.000000522 0.000000190 27 6 -0.000000208 0.000000321 0.000000028 28 6 -0.000000295 0.000000557 0.000000036 29 6 -0.000000095 0.000000887 0.000000334 30 6 0.000000070 0.000001088 0.000000577 31 6 0.000000077 0.000000935 0.000000429 32 1 0.000001008 -0.000001155 0.000000092 33 1 0.000000894 0.000000229 0.000000579 34 1 -0.000000177 -0.000000132 -0.000000158 35 1 -0.000000018 0.000000957 0.000000396 36 1 0.000000007 0.000000295 0.000000123 37 1 0.000000139 -0.000000477 -0.000000118 38 1 0.000000016 -0.000001179 -0.000000495 39 1 -0.000000611 -0.000001328 -0.000000962 40 1 -0.000000504 -0.000000611 -0.000000560 41 1 -0.000000347 0.000000045 -0.000000164 42 1 -0.000000160 0.000001042 0.000000366 43 1 0.000000200 0.000001393 0.000000727 44 1 0.000000652 0.000000466 0.000000617 45 1 0.000000539 0.000000050 0.000000316 46 1 -0.000000786 0.000000538 -0.000000228 47 1 -0.000000787 0.000001039 -0.000000016 48 1 -0.000000692 0.000000986 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.73D-12 DEPred=-9.42D-12 R= 2.90D-01 Trust test= 2.90D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.51728881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 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2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 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0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.419251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979470 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110904 11.214541 5.090712 6 7 0 2.125526 10.941217 5.939059 7 7 0 2.681282 12.651149 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199794 11.972321 10 6 0 3.039743 11.827497 5.584274 11 6 0 1.459768 12.231653 4.281607 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277660 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681844 11.262193 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362890 10.063664 22 6 0 0.820028 5.787039 10.912855 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265922 5.345691 9.012286 25 6 0 1.325497 5.920949 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997287 11.884480 6.084739 33 1 0 0.801801 12.632162 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070016 8.960871 37 1 0 -1.020674 6.776272 10.485666 38 1 0 0.630843 5.739760 11.979822 39 1 0 3.190883 4.948678 8.607843 40 1 0 1.514001 5.969810 7.105385 41 1 0 1.960989 8.672033 2.421735 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087868 4.836171 45 1 0 -0.251744 10.115178 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265125 6.519465 3.637550 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884226 5.610093 2.852445 0.000000 6 N 5.938702 5.186195 6.195531 3.086659 1.350503 7 N 7.633027 5.326151 5.677846 4.515763 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179110 10 C 7.218946 5.844676 6.183131 4.074170 2.083204 11 C 6.596124 4.018626 5.280932 3.827116 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179390 20 C 3.982864 7.642704 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054133 22 C 6.073827 9.959784 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898623 5.606799 7.152357 25 C 4.981853 7.997027 8.962258 4.468928 6.128798 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919652 6.823295 4.796608 3.125399 33 H 6.777014 3.412369 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040882 6.851080 37 H 4.423457 8.746291 11.360551 6.574122 7.303930 38 H 6.770109 10.822128 12.673217 7.979479 8.812691 39 H 7.122449 9.755101 9.735491 5.794980 7.480479 40 H 4.926403 7.377019 7.952413 3.621979 5.632814 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497298 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463534 4.388896 6.572886 3.945793 5.962632 48 H 4.611345 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445853 0.000000 9 N 9.194515 11.289936 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975813 0.000000 11 C 2.203544 1.322387 5.676592 11.356842 2.087248 12 C 2.434926 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364937 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044451 2.306737 7.760532 7.354308 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261211 10.413672 6.486659 1.163213 9.127023 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555425 8.807143 3.732661 4.832392 7.736368 22 C 7.280694 9.532489 4.877858 3.510305 8.355120 23 C 7.207141 9.422955 5.089863 2.592214 8.191087 24 C 6.385479 8.562450 4.252120 3.510837 7.373186 25 C 5.552379 7.754980 2.871219 4.833496 6.672479 26 C 4.023522 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483276 5.080318 6.531367 12.821912 5.635122 29 C 6.175888 5.530414 7.208054 13.915185 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370654 9.683563 1.081944 33 H 3.232408 2.149318 6.169878 12.299697 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932599 3.350793 7.717427 8.207882 37 H 6.922209 9.125034 4.073556 5.635898 8.125608 38 H 8.110489 10.341314 5.835951 3.493214 9.152397 39 H 6.645894 8.713653 4.891959 3.494514 7.515514 40 H 5.142875 7.242480 2.525493 5.647372 6.241327 41 H 4.189014 4.576920 4.923686 10.699238 4.595902 42 H 7.123773 6.257280 8.281066 14.916150 7.131737 43 H 6.713189 6.094335 7.452677 14.704719 6.975833 44 H 3.262785 3.955135 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985375 2.990123 9.638216 6.683623 47 H 6.642789 7.932571 3.470417 10.546430 7.752841 48 H 6.086693 6.954838 4.179220 11.326925 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789572 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394366 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369019 5.282776 4.933532 5.478280 21 C 8.386927 6.411908 6.528315 6.146298 6.769051 22 C 9.269075 7.492018 7.594897 7.344595 7.885184 23 C 9.275474 7.683387 7.628970 7.543356 7.934263 24 C 8.393192 6.839675 6.597865 6.599029 6.872938 25 C 7.414697 5.641185 5.342656 5.237058 5.562506 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671655 37 H 8.625782 6.564968 6.820681 6.312892 7.046765 38 H 10.104172 8.352779 8.556452 8.275306 8.863555 39 H 8.646086 7.296830 6.938989 7.074721 7.214820 40 H 6.869304 5.155133 4.627022 4.613642 4.791254 41 H 4.047375 3.828738 2.726233 3.862668 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956502 7.074028 8.928409 7.173690 33 H 5.731542 7.623350 7.225605 11.307119 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008905 9.885333 6.130770 45 H 2.556636 3.927247 3.540248 8.132812 4.485815 46 H 2.766988 4.796137 4.187585 8.573781 5.083940 47 H 2.690421 4.482093 4.395358 9.435868 5.582051 48 H 3.436362 5.706847 5.403191 10.241514 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922390 6.712240 27 C 8.698119 9.605305 9.359044 8.136729 7.052732 28 C 10.081368 10.988523 10.717451 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377563 30 C 10.332328 11.439318 11.457319 10.361676 9.131641 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949488 8.401456 8.133955 7.370476 6.859927 33 H 9.105786 10.072969 10.137826 9.239459 8.180862 34 H 5.103130 5.998762 5.846267 4.729818 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388700 6.406030 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065139 12.224328 12.325074 11.274980 10.012228 44 H 7.095271 8.254003 8.567306 7.791110 6.554742 45 H 5.426175 6.526802 6.825711 6.107298 4.917466 46 H 6.440692 7.428283 7.307525 6.150619 4.920045 47 H 6.779493 7.936288 8.091810 7.127125 5.814767 48 H 7.831952 8.934990 8.935006 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207267 33 H 3.174602 3.708365 4.122249 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340722 9.143866 10.514490 11.166438 10.527538 38 H 10.055671 10.629300 12.014886 12.850670 12.390308 39 H 8.144531 8.173837 9.455338 10.592925 10.578242 40 H 5.893345 6.117178 7.455029 8.467685 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544456 5.215892 5.207856 37 H 9.150461 8.404872 9.278489 5.631481 6.818169 38 H 11.044728 9.156557 10.911039 7.022248 8.942662 39 H 9.441060 7.424399 9.518318 5.019091 8.084063 40 H 7.126745 6.495518 7.597830 2.752047 5.630495 41 H 3.369655 5.280524 4.270752 3.172618 4.523839 42 H 3.390749 7.978823 4.877103 6.933497 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673731 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324202 5.425715 42 H 11.096141 12.249486 13.922013 11.567485 9.485514 43 H 9.734762 11.177395 13.144231 11.543556 9.235676 44 H 6.030593 7.107242 9.061286 8.306229 6.113455 45 H 4.832621 5.528786 7.345087 6.678500 4.606658 46 H 5.807055 6.876300 8.453198 6.377320 4.041515 47 H 5.372201 6.965005 8.864991 7.545807 5.158468 48 H 6.702993 8.111929 9.924022 8.087214 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661332907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 759. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000049 0.000000751 0.000000275 2 9 0.000000303 0.000001108 0.000000679 3 9 -0.000000464 0.000000339 -0.000000119 4 8 -0.000000171 -0.000000035 -0.000000112 5 7 0.000000763 0.000000022 0.000000274 6 7 0.000000842 -0.000000701 0.000000214 7 7 0.000000869 -0.000000488 0.000000331 8 7 -0.000000230 0.000000051 -0.000000027 9 7 -0.000000393 -0.000002072 -0.000001135 10 6 0.000000946 -0.000000852 0.000000298 11 6 0.000000954 -0.000000105 0.000000410 12 6 0.000000442 0.000000133 0.000000398 13 6 0.000000070 0.000000336 0.000000136 14 6 -0.000000204 0.000000669 0.000000184 15 6 -0.000000621 0.000000799 -0.000000028 16 6 -0.000000095 0.000000475 0.000000099 17 6 0.000000023 0.000000276 0.000000106 18 6 -0.000000117 -0.000000062 -0.000000099 19 6 -0.000000394 -0.000001714 -0.000001001 20 6 -0.000000209 -0.000000474 -0.000000295 21 6 -0.000000012 -0.000000635 -0.000000319 22 6 -0.000000050 -0.000001056 -0.000000531 23 6 -0.000000349 -0.000001273 -0.000000764 24 6 -0.000000467 -0.000001150 -0.000000765 25 6 -0.000000384 -0.000000767 -0.000000533 26 6 -0.000000026 0.000000535 0.000000240 27 6 -0.000000230 0.000000353 0.000000014 28 6 -0.000000244 0.000000506 0.000000105 29 6 -0.000000137 0.000000913 0.000000325 30 6 0.000000082 0.000001104 0.000000497 31 6 0.000000151 0.000000896 0.000000504 32 1 0.000001058 -0.000001139 0.000000115 33 1 0.000000954 0.000000158 0.000000676 34 1 -0.000000168 -0.000000142 -0.000000166 35 1 -0.000000048 0.000000932 0.000000396 36 1 0.000000037 0.000000280 0.000000158 37 1 0.000000128 -0.000000434 -0.000000125 38 1 0.000000034 -0.000001165 -0.000000511 39 1 -0.000000633 -0.000001344 -0.000000951 40 1 -0.000000531 -0.000000611 -0.000000587 41 1 -0.000000335 0.000000046 -0.000000189 42 1 -0.000000160 0.000001039 0.000000365 43 1 0.000000196 0.000001391 0.000000733 44 1 0.000000650 0.000000467 0.000000569 45 1 0.000000537 0.000000055 0.000000360 46 1 -0.000000818 0.000000540 -0.000000240 47 1 -0.000000805 0.000001045 -0.000000004 48 1 -0.000000696 0.000001000 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000026 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= -6.37D-12 DEPred=-6.42D-12 R= 9.92D-01 Trust test= 9.92D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.23745516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.267902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939049 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439040 5.114164 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379677 15 6 0 -1.369737 7.119386 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362914 10.063667 22 6 0 0.820038 5.787059 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345656 9.012283 25 6 0 1.325483 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801774 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960874 37 1 0 -1.020649 6.776320 10.485672 38 1 0 0.630863 5.739801 11.979828 39 1 0 3.190856 4.948620 8.607837 40 1 0 1.513978 5.969761 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357050 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115176 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637549 48 1 0 -1.371464 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852449 0.000000 6 N 5.938702 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699492 13.141444 9.011229 10.179125 10 C 7.218944 5.844669 6.183122 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734462 10.829021 6.071506 7.054121 22 C 6.073827 9.959777 11.624417 6.958442 7.964900 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316369 9.898634 5.606810 7.152388 25 C 4.981851 7.997035 8.962268 4.468941 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102628 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423458 8.746274 11.360538 6.574107 7.303900 38 H 6.770110 10.822117 12.673208 7.979469 8.812674 39 H 7.122447 9.755115 9.735508 5.794999 7.480524 40 H 4.926400 7.377034 7.952432 3.622005 5.632863 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467520 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207159 9.422978 5.089862 2.592214 8.191112 24 C 6.385518 8.562497 4.252122 3.510837 7.373234 25 C 5.552417 7.755022 2.871221 4.833496 6.672525 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502678 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915189 6.306046 30 C 5.916244 5.428594 6.690524 13.790192 6.208606 31 C 4.909032 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057394 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125002 4.073551 5.635899 8.125580 38 H 8.110476 10.341298 5.835948 3.493214 9.152384 39 H 6.645949 8.713721 4.891962 3.494513 7.515583 40 H 5.142932 7.242544 2.525497 5.647372 6.241393 41 H 4.189003 4.576929 4.923688 10.699242 4.595898 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713180 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985383 2.990119 9.638208 6.683626 47 H 6.642788 7.932574 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394385 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269069 7.492008 7.594891 7.344593 7.885183 23 C 9.275490 7.683390 7.628972 7.543355 7.934258 24 C 8.393229 6.839692 6.597875 6.599030 6.872930 25 C 7.414732 5.641203 5.342667 5.237060 5.562497 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874301 5.925441 34 H 4.414304 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877005 4.951738 5.671658 37 H 8.625749 6.564940 6.820665 6.312887 7.046768 38 H 10.104153 8.352761 8.556441 8.275303 8.863556 39 H 8.646140 7.296857 6.939005 7.074724 7.214809 40 H 6.869358 5.155165 4.627043 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956507 7.074040 8.928445 7.173709 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829008 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675482 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518372 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131650 31 C 8.978971 10.109969 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133986 7.370532 6.859977 33 H 9.105771 10.072959 10.137839 9.239492 8.180893 34 H 5.103123 5.998757 5.846269 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291965 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923795 12.919526 12.745443 11.534547 10.415744 43 H 11.065131 12.224322 12.325075 11.274989 10.012236 44 H 7.095254 8.253990 8.567306 7.791124 6.554755 45 H 5.426158 6.526789 6.825712 6.107313 4.917482 46 H 6.440692 7.428282 7.307518 6.150608 4.920034 47 H 6.779498 7.936291 8.091805 7.127113 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435963 7.197632 7.207254 33 H 3.174613 3.708385 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143852 10.514476 11.166424 10.527523 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173854 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761244 8.544442 5.215892 5.207856 37 H 9.150445 8.404848 9.278454 5.631468 6.818163 38 H 11.044717 9.156547 10.911018 7.022240 8.942659 39 H 9.441076 7.424476 9.518368 5.019107 8.084067 40 H 7.126762 6.495589 7.597879 2.752073 5.630500 41 H 3.369655 5.280516 4.270773 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246881 7.426933 6.270691 2.645808 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804032 10.085849 7.324221 5.425737 42 H 11.096140 12.249472 13.922003 11.567501 9.485530 43 H 9.734759 11.177380 13.144220 11.543571 9.235691 44 H 6.030580 7.107211 9.061266 8.306252 6.113481 45 H 4.832614 5.528755 7.345067 6.678525 4.606689 46 H 5.807058 6.876304 8.453198 6.377305 4.041497 47 H 5.372208 6.965017 8.864998 7.545789 5.158446 48 H 6.702996 8.111930 9.924022 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658978153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000010 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2441 612. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000051 0.000000712 0.000000356 2 9 0.000000332 0.000001106 0.000000669 3 9 -0.000000450 0.000000329 -0.000000123 4 8 -0.000000143 -0.000000058 -0.000000108 5 7 0.000000713 -0.000000264 0.000000396 6 7 0.000000660 -0.000000488 0.000000159 7 7 0.000001176 -0.000000504 0.000000370 8 7 -0.000000157 0.000000065 -0.000000125 9 7 -0.000000380 -0.000002085 -0.000001123 10 6 0.000000949 -0.000000804 0.000000200 11 6 0.000000855 -0.000000159 0.000000545 12 6 0.000000559 0.000000220 0.000000354 13 6 0.000000010 0.000000323 0.000000186 14 6 -0.000000168 0.000000641 0.000000176 15 6 -0.000000675 0.000000836 -0.000000014 16 6 -0.000000205 0.000000449 0.000000142 17 6 -0.000000062 0.000000289 0.000000102 18 6 -0.000000146 -0.000000032 -0.000000104 19 6 -0.000000550 -0.000001594 -0.000001143 20 6 -0.000000184 -0.000000470 -0.000000373 21 6 -0.000000036 -0.000000671 -0.000000235 22 6 -0.000000007 -0.000001099 -0.000000550 23 6 -0.000000203 -0.000001361 -0.000000689 24 6 -0.000000468 -0.000001143 -0.000000636 25 6 -0.000000360 -0.000000731 -0.000000567 26 6 -0.000000015 0.000000521 0.000000203 27 6 -0.000000218 0.000000326 0.000000031 28 6 -0.000000283 0.000000544 0.000000048 29 6 -0.000000102 0.000000893 0.000000329 30 6 0.000000069 0.000001093 0.000000565 31 6 0.000000093 0.000000923 0.000000444 32 1 0.000001032 -0.000001142 0.000000097 33 1 0.000000919 0.000000212 0.000000601 34 1 -0.000000169 -0.000000135 -0.000000158 35 1 -0.000000024 0.000000954 0.000000396 36 1 0.000000007 0.000000290 0.000000137 37 1 0.000000118 -0.000000473 -0.000000122 38 1 0.000000003 -0.000001178 -0.000000525 39 1 -0.000000633 -0.000001306 -0.000000966 40 1 -0.000000509 -0.000000597 -0.000000575 41 1 -0.000000346 0.000000045 -0.000000170 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000200 0.000001394 0.000000728 44 1 0.000000650 0.000000467 0.000000610 45 1 0.000000538 0.000000052 0.000000317 46 1 -0.000000795 0.000000541 -0.000000230 47 1 -0.000000792 0.000001040 -0.000000013 48 1 -0.000000693 0.000000989 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000034 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.73D-12 DEPred=-5.27D-12 R=-5.18D-01 Trust test=-5.18D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.45287511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-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 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.083954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817170 2.790037 3 9 0 2.391329 9.345235 -0.041479 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110906 11.214541 5.090711 6 7 0 2.125528 10.941217 5.939060 7 7 0 2.681288 12.651143 4.565562 8 7 0 -0.489328 7.380106 6.492309 9 7 0 3.766285 4.199797 11.972322 10 6 0 3.039746 11.827494 5.584273 11 6 0 1.459773 12.231649 4.281603 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352529 8.344517 4.379679 15 6 0 -1.369749 7.119393 3.455923 16 6 0 -1.475309 7.895681 5.810244 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772167 19 6 0 2.981168 4.681846 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110584 6.362877 10.063663 22 6 0 0.820022 5.787027 10.912853 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265928 5.345706 9.012289 25 6 0 1.325503 5.920963 8.171947 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188354 9.284799 1.974628 28 6 0 1.303021 9.709453 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997290 11.884477 6.084739 33 1 0 0.801808 12.632157 3.523082 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979446 4.143990 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020686 6.776248 10.485664 38 1 0 0.630831 5.739738 11.979819 39 1 0 3.190894 4.948704 8.607847 40 1 0 1.514012 5.969834 7.105389 41 1 0 1.960986 8.672030 2.421734 42 1 0 0.462292 10.806135 -0.986515 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941701 11.087871 4.836171 45 1 0 -0.251743 10.115180 6.146550 46 1 0 -0.490048 6.497026 3.635560 47 1 0 -2.265128 6.519468 3.637553 48 1 0 -1.371479 7.427380 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447018 3.884226 5.610094 2.852444 0.000000 6 N 5.938704 5.186196 6.195535 3.086660 1.350503 7 N 7.633030 5.326151 5.677845 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179108 10 C 7.218949 5.844677 6.183133 4.074169 2.083204 11 C 6.596128 4.018627 5.280930 3.827113 1.345686 12 C 4.088703 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977105 5.927562 18 C 2.543225 6.358971 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242063 7.976604 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734475 10.829031 6.071518 7.054143 22 C 6.073826 9.959788 11.624424 6.958452 7.964915 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316358 9.898620 5.606795 7.152348 25 C 4.981853 7.997023 8.962254 4.468923 6.128788 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611427 1.354431 4.068847 3.688101 3.682629 32 H 8.006679 6.919653 6.823299 4.796608 3.125399 33 H 6.777019 3.412370 5.102600 4.320776 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851084 37 H 4.423457 8.746299 11.360558 6.574130 7.303948 38 H 6.770108 10.822134 12.673222 7.979485 8.812704 39 H 7.122450 9.755095 9.735483 5.794972 7.480462 40 H 4.926405 7.377012 7.952405 3.621968 5.632795 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374190 2.555516 4.510069 5.769515 5.444168 44 H 4.150769 2.316429 6.159329 3.361936 2.072205 45 H 3.497301 3.846044 6.772765 2.721191 2.044554 46 H 4.208511 4.651707 5.471311 2.630699 5.189938 47 H 3.463531 4.388896 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194513 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975810 0.000000 11 C 2.203544 1.322387 5.676591 11.356839 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297991 4.422653 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743628 6.945679 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044454 2.306736 7.760532 7.354311 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261209 10.413669 6.486658 1.163213 9.127019 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555436 8.807154 3.732663 4.832392 7.736379 22 C 7.280703 9.532498 4.877859 3.510305 8.355129 23 C 7.207140 9.422953 5.089863 2.592214 8.191085 24 C 6.385467 8.562437 4.252119 3.510836 7.373172 25 C 5.552366 7.754966 2.871218 4.833495 6.672465 26 C 4.023524 4.382582 4.427012 11.345337 4.659436 27 C 4.397583 4.502672 5.181883 11.508990 4.787743 28 C 5.483279 5.080317 6.531367 12.821912 5.635124 29 C 6.175891 5.530413 7.208054 13.915185 6.306059 30 C 5.916256 5.428602 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683559 1.081944 33 H 3.232408 2.149318 6.169877 12.299694 3.147119 34 H 3.262191 5.057379 1.907183 8.163211 4.410035 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908766 8.932604 3.350793 7.717427 8.207885 37 H 6.922228 9.125055 4.073558 5.635898 8.125628 38 H 8.110504 10.341331 5.835952 3.493214 9.152413 39 H 6.645874 8.713630 4.891958 3.494514 7.515491 40 H 5.142852 7.242455 2.525491 5.647371 6.241301 41 H 4.189017 4.576917 4.923686 10.699238 4.595903 42 H 7.123776 6.257280 8.281066 14.916149 7.131739 43 H 6.713191 6.094336 7.452678 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647847 6.985373 2.990124 9.638217 6.683623 47 H 6.642789 7.932570 3.470417 10.546430 7.752841 48 H 6.086694 6.954836 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522579 1.504342 2.481249 17 C 7.214553 4.789575 4.817717 3.915581 4.672530 18 C 6.681097 4.387804 4.270114 3.670763 4.346680 19 C 10.394364 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369021 5.282777 4.933532 5.478280 21 C 8.386938 6.411917 6.528320 6.146299 6.769050 22 C 9.269084 7.492025 7.594901 7.344596 7.885183 23 C 9.275473 7.683387 7.628970 7.543356 7.934264 24 C 8.393181 6.839669 6.597861 6.599028 6.872941 25 C 7.414686 5.641178 5.342651 5.237057 5.562508 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752296 3.588020 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601515 4.874299 5.925432 34 H 4.414290 2.665912 1.923667 2.470373 3.065771 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131694 5.747492 5.877009 4.951738 5.671653 37 H 8.625802 6.564983 6.820690 6.312895 7.046762 38 H 10.104187 8.352789 8.556458 8.275308 8.863553 39 H 8.646066 7.296818 6.938981 7.074719 7.214824 40 H 6.869282 5.155118 4.627012 4.613640 4.791259 41 H 4.047371 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091393 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745243 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616153 11.491680 7.770011 32 H 6.777550 7.956504 7.074029 8.928406 7.173690 33 H 5.731543 7.623355 7.225606 11.307117 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829013 2.741430 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675481 3.408060 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035286 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876279 44 H 3.379886 5.139698 5.008907 9.885333 6.130771 45 H 2.556637 3.927251 3.540251 8.132812 4.485817 46 H 2.766988 4.796136 4.187585 8.573782 5.083941 47 H 2.690421 4.482090 4.395357 9.435868 5.582051 48 H 3.436362 5.706845 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036402 9.077348 9.031112 7.922386 6.712236 27 C 8.698123 9.605308 9.359044 8.136725 7.052727 28 C 10.081372 10.988527 10.717452 9.472947 8.413583 29 C 10.846742 11.853575 11.708558 10.518358 9.377559 30 C 10.332332 11.439322 11.457319 10.361673 9.131637 31 C 8.978984 10.109979 10.189790 9.146825 7.884951 32 H 7.949499 8.401465 8.133952 7.370461 6.859912 33 H 9.105797 10.072977 10.137825 9.239449 8.180852 34 H 5.103134 5.998766 5.846267 4.729814 3.535616 35 H 6.804424 8.074367 8.403189 7.546270 6.171284 36 H 2.932182 4.252795 5.275713 5.289009 4.291972 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247585 9.040141 8.662782 7.388696 6.406025 42 H 11.923806 12.919535 12.745441 11.534533 10.415731 43 H 11.065144 12.224332 12.325074 11.274977 10.012225 44 H 7.095280 8.254010 8.567306 7.791104 6.554735 45 H 5.426185 6.526809 6.825711 6.107292 4.917458 46 H 6.440690 7.428282 7.307526 6.150622 4.920049 47 H 6.779489 7.936285 8.091811 7.127130 5.814772 48 H 7.831951 8.934990 8.935006 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616178 6.435980 7.197650 7.207269 33 H 3.174599 3.708360 4.122243 4.110018 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340730 9.143873 10.514498 11.166446 10.527546 38 H 10.055677 10.629306 12.014892 12.850676 12.390313 39 H 8.144524 8.173829 9.455331 10.592918 10.578235 40 H 5.893336 6.117169 7.455021 8.467677 8.313681 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731920 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041089 4.991170 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860999 8.761242 8.544462 5.215893 5.207856 37 H 9.150469 8.404893 9.278508 5.631488 6.818172 38 H 11.044734 9.156573 10.911053 7.022253 8.942664 39 H 9.441054 7.424372 9.518300 5.019084 8.084061 40 H 7.126737 6.495491 7.597810 2.752036 5.630493 41 H 3.369655 5.280526 4.270746 3.172618 4.523839 42 H 3.390749 7.978826 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120215 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270676 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874001 2.512153 48 H 3.062201 7.887414 5.749553 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312187 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764189 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804052 10.085863 7.324195 5.425705 42 H 11.096142 12.249494 13.922018 11.567478 9.485506 43 H 9.734763 11.177403 13.144237 11.543549 9.235669 44 H 6.030597 7.107257 9.061297 8.306218 6.113443 45 H 4.832626 5.528803 7.345098 6.678489 4.606643 46 H 5.807054 6.876298 8.453196 6.377325 4.041522 47 H 5.372198 6.964999 8.864985 7.545814 5.158477 48 H 6.702991 8.111927 9.924021 8.087217 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494508 6.390535 6.054297 4.766687 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661552428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000051 0.000000747 0.000000278 2 9 0.000000292 0.000001112 0.000000685 3 9 -0.000000468 0.000000343 -0.000000117 4 8 -0.000000154 -0.000000041 -0.000000114 5 7 0.000000650 -0.000000058 0.000000290 6 7 0.000000890 -0.000000688 0.000000193 7 7 0.000000940 -0.000000532 0.000000439 8 7 -0.000000253 0.000000075 -0.000000086 9 7 -0.000000433 -0.000002043 -0.000001172 10 6 0.000000956 -0.000000765 0.000000227 11 6 0.000001033 -0.000000081 0.000000425 12 6 0.000000412 0.000000116 0.000000409 13 6 0.000000057 0.000000346 0.000000125 14 6 -0.000000215 0.000000697 0.000000204 15 6 -0.000000608 0.000000790 -0.000000026 16 6 -0.000000027 0.000000449 0.000000099 17 6 -0.000000017 0.000000270 0.000000127 18 6 -0.000000141 -0.000000053 -0.000000093 19 6 -0.000000246 -0.000001812 -0.000000867 20 6 -0.000000196 -0.000000492 -0.000000247 21 6 -0.000000048 -0.000000611 -0.000000347 22 6 -0.000000125 -0.000001023 -0.000000509 23 6 -0.000000373 -0.000001259 -0.000000772 24 6 -0.000000454 -0.000001146 -0.000000865 25 6 -0.000000402 -0.000000757 -0.000000565 26 6 -0.000000042 0.000000543 0.000000249 27 6 -0.000000223 0.000000358 0.000000000 28 6 -0.000000236 0.000000497 0.000000118 29 6 -0.000000147 0.000000919 0.000000327 30 6 0.000000094 0.000001103 0.000000475 31 6 0.000000164 0.000000889 0.000000516 32 1 0.000001019 -0.000001144 0.000000096 33 1 0.000000912 0.000000166 0.000000641 34 1 -0.000000168 -0.000000148 -0.000000158 35 1 -0.000000051 0.000000926 0.000000392 36 1 0.000000060 0.000000284 0.000000150 37 1 0.000000145 -0.000000429 -0.000000131 38 1 0.000000041 -0.000001163 -0.000000486 39 1 -0.000000615 -0.000001360 -0.000000952 40 1 -0.000000540 -0.000000612 -0.000000583 41 1 -0.000000327 0.000000045 -0.000000193 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000195 0.000001390 0.000000736 44 1 0.000000649 0.000000474 0.000000553 45 1 0.000000541 0.000000052 0.000000367 46 1 -0.000000822 0.000000538 -0.000000243 47 1 -0.000000809 0.000001047 -0.000000002 48 1 -0.000000696 0.000001004 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 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= 4.27D-11 DEPred=-1.08D-11 R=-3.94D+00 Trust test=-3.94D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.38096496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55452 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59165 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63012 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 0.00000 0.00000 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0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.072092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110898 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939049 7 7 0 2.681261 12.651170 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199778 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459749 12.231667 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379677 15 6 0 -1.369737 7.119386 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110566 6.362914 10.063667 22 6 0 0.820038 5.787059 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345657 9.012283 25 6 0 1.325484 5.920919 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084725 33 1 0 0.801774 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020650 6.776320 10.485672 38 1 0 0.630863 5.739801 11.979828 39 1 0 3.190856 4.948621 8.607837 40 1 0 1.513978 5.969761 7.105379 41 1 0 1.960995 8.672037 2.421738 42 1 0 0.462298 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490036 6.497021 3.635562 47 1 0 -2.265116 6.519460 3.637548 48 1 0 -1.371465 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852448 0.000000 6 N 5.938703 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326142 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218945 5.844669 6.183122 4.074174 2.083204 11 C 6.596114 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242066 7.976606 9.179403 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734462 10.829021 6.071506 7.054121 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316369 9.898634 5.606810 7.152387 25 C 4.981851 7.997035 8.962268 4.468941 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823281 4.796611 3.125399 33 H 6.776999 3.412360 5.102628 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851076 37 H 4.423459 8.746274 11.360538 6.574107 7.303900 38 H 6.770110 10.822117 12.673208 7.979469 8.812674 39 H 7.122447 9.755115 9.735508 5.794998 7.480523 40 H 4.926400 7.377034 7.952431 3.622005 5.632862 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194536 11.289965 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975843 0.000000 11 C 2.203544 1.322386 5.676599 11.356862 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044448 2.306737 7.760531 7.354311 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261231 10.413698 6.486658 1.163213 9.127050 20 C 5.643488 7.883094 2.462904 5.393121 6.869691 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207159 9.422977 5.089862 2.592214 8.191111 24 C 6.385517 8.562496 4.252122 3.510836 7.373233 25 C 5.552416 7.755022 2.871221 4.833495 6.672524 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915188 6.306046 30 C 5.916244 5.428595 6.690524 13.790192 6.208606 31 C 4.909032 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683600 1.081944 33 H 3.232408 2.149318 6.169883 12.299714 3.147119 34 H 3.262194 5.057394 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125002 4.073551 5.635899 8.125580 38 H 8.110476 10.341298 5.835948 3.493214 9.152383 39 H 6.645948 8.713719 4.891962 3.494513 7.515582 40 H 5.142931 7.242543 2.525497 5.647372 6.241392 41 H 4.189003 4.576929 4.923688 10.699242 4.595899 42 H 7.123761 6.257276 8.281066 14.916153 7.131724 43 H 6.713180 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978862 4.118085 45 H 2.525237 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985384 2.990120 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394384 8.972018 8.927987 8.919925 9.263361 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269068 7.492008 7.594891 7.344593 7.885183 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393228 6.839691 6.597875 6.599030 6.872930 25 C 7.414731 5.641202 5.342666 5.237060 5.562498 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414304 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877006 4.951738 5.671658 37 H 8.625749 6.564940 6.820665 6.312887 7.046768 38 H 10.104153 8.352761 8.556441 8.275303 8.863557 39 H 8.646139 7.296856 6.939005 7.074724 7.214809 40 H 6.869357 5.155164 4.627042 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247906 5.756127 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956508 7.074040 8.928444 7.173709 33 H 5.731540 7.623340 7.225603 11.307134 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829008 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787495 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052742 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518371 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131649 31 C 8.978971 10.109969 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133985 7.370531 6.859976 33 H 9.105771 10.072959 10.137838 9.239491 8.180892 34 H 5.103123 5.998757 5.846268 4.729828 3.535632 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291965 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406041 42 H 11.923795 12.919526 12.745443 11.534546 10.415744 43 H 11.065131 12.224321 12.325075 11.274989 10.012236 44 H 7.095254 8.253990 8.567306 7.791123 6.554755 45 H 5.426158 6.526789 6.825712 6.107313 4.917482 46 H 6.440692 7.428282 7.307519 6.150608 4.920034 47 H 6.779498 7.936291 8.091805 7.127113 5.814755 48 H 7.831952 8.934989 8.935001 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435964 7.197632 7.207254 33 H 3.174613 3.708384 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143852 10.514476 11.166424 10.527523 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173854 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041098 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761245 8.544443 5.215892 5.207856 37 H 9.150445 8.404848 9.278454 5.631468 6.818163 38 H 11.044717 9.156546 10.911018 7.022240 8.942659 39 H 9.441075 7.424475 9.518367 5.019106 8.084067 40 H 7.126761 6.495588 7.597878 2.752072 5.630500 41 H 3.369655 5.280516 4.270773 3.172618 4.523839 42 H 3.390749 7.978807 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246881 7.426933 6.270691 2.645809 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804032 10.085849 7.324221 5.425736 42 H 11.096140 12.249472 13.922003 11.567501 9.485530 43 H 9.734759 11.177380 13.144220 11.543570 9.235691 44 H 6.030581 7.107211 9.061266 8.306252 6.113481 45 H 4.832615 5.528755 7.345067 6.678525 4.606688 46 H 5.807058 6.876304 8.453199 6.377306 4.041498 47 H 5.372207 6.965017 8.864998 7.545789 5.158446 48 H 6.702996 8.111931 9.924023 8.087204 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658962626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000018 0.000000729 0.000000366 2 9 0.000000344 0.000001102 0.000000664 3 9 -0.000000439 0.000000325 -0.000000130 4 8 -0.000000157 -0.000000056 -0.000000099 5 7 0.000000892 -0.000000299 0.000000493 6 7 0.000000488 -0.000000420 0.000000030 7 7 0.000001288 -0.000000405 0.000000315 8 7 -0.000000195 0.000000054 -0.000000051 9 7 -0.000000444 -0.000002047 -0.000001182 10 6 0.000000945 -0.000000910 0.000000291 11 6 0.000000620 -0.000000284 0.000000567 12 6 0.000000643 0.000000315 0.000000356 13 6 0.000000006 0.000000324 0.000000192 14 6 -0.000000164 0.000000634 0.000000143 15 6 -0.000000687 0.000000842 -0.000000020 16 6 -0.000000124 0.000000414 0.000000203 17 6 -0.000000020 0.000000278 0.000000111 18 6 -0.000000085 -0.000000017 -0.000000210 19 6 -0.000000244 -0.000001777 -0.000000864 20 6 -0.000000191 -0.000000469 -0.000000383 21 6 -0.000000048 -0.000000657 -0.000000315 22 6 -0.000000192 -0.000001020 -0.000000485 23 6 -0.000000304 -0.000001301 -0.000000795 24 6 -0.000000453 -0.000001116 -0.000000837 25 6 -0.000000441 -0.000000686 -0.000000569 26 6 -0.000000014 0.000000516 0.000000189 27 6 -0.000000236 0.000000326 0.000000054 28 6 -0.000000287 0.000000549 0.000000045 29 6 -0.000000101 0.000000895 0.000000323 30 6 0.000000057 0.000001092 0.000000588 31 6 0.000000100 0.000000911 0.000000443 32 1 0.000001071 -0.000001130 0.000000107 33 1 0.000000934 0.000000235 0.000000588 34 1 -0.000000173 -0.000000128 -0.000000171 35 1 -0.000000027 0.000000960 0.000000394 36 1 -0.000000009 0.000000291 0.000000134 37 1 0.000000132 -0.000000491 -0.000000111 38 1 0.000000020 -0.000001197 -0.000000486 39 1 -0.000000594 -0.000001323 -0.000000951 40 1 -0.000000496 -0.000000605 -0.000000542 41 1 -0.000000349 0.000000046 -0.000000171 42 1 -0.000000159 0.000001042 0.000000360 43 1 0.000000200 0.000001394 0.000000725 44 1 0.000000651 0.000000448 0.000000623 45 1 0.000000534 0.000000054 0.000000286 46 1 -0.000000790 0.000000541 -0.000000227 47 1 -0.000000792 0.000001036 -0.000000014 48 1 -0.000000693 0.000000985 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 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 0.000000259 RMS 0.000000045 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= -6.14D-11 DEPred=-1.07D-11 R= 5.73D+00 Trust test= 5.73D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.94037343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.682865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979467 6.699242 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391326 9.345233 -0.041481 4 8 0 1.083778 8.428250 4.480557 5 7 0 1.110909 11.214539 5.090711 6 7 0 2.125527 10.941214 5.939063 7 7 0 2.681295 12.651136 4.565562 8 7 0 -0.489328 7.380108 6.492309 9 7 0 3.766288 4.199803 11.972323 10 6 0 3.039749 11.827487 5.584276 11 6 0 1.459780 12.231644 4.281602 12 6 0 -0.109696 10.439044 5.114162 13 6 0 -0.053195 9.196323 4.182569 14 6 0 -1.352530 8.344518 4.379680 15 6 0 -1.369752 7.119394 3.455923 16 6 0 -1.475309 7.895682 5.810245 17 6 0 -2.183650 7.277656 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981170 4.681851 11.262194 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110589 6.362868 10.063661 22 6 0 0.820018 5.787019 10.912852 23 6 0 2.016336 5.273705 10.389927 24 6 0 2.265934 5.345719 9.012291 25 6 0 1.325508 5.920974 8.171949 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974627 28 6 0 1.303019 9.709452 0.659609 29 6 0 0.339169 10.493152 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891915 10.436118 2.099971 32 1 0 3.997292 11.884469 6.084744 33 1 0 0.801818 12.632153 3.523079 34 1 0 0.898477 7.980579 5.330079 35 1 0 -2.210878 8.979448 4.143991 36 1 0 -2.733847 7.070011 8.960869 37 1 0 -1.020695 6.776230 10.485662 38 1 0 0.630823 5.739722 11.979817 39 1 0 3.190904 4.948725 8.607850 40 1 0 1.514021 5.969852 7.105392 41 1 0 1.960984 8.672028 2.421733 42 1 0 0.462289 10.806133 -0.986516 43 1 0 -1.565892 11.471808 0.357051 44 1 0 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6.346404 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188864 11.582968 12.242063 7.976604 9.179384 20 C 3.982864 7.642705 9.471929 4.748865 6.060380 21 C 4.699270 8.734478 10.829034 6.071521 7.054148 22 C 6.073826 9.959790 11.624427 6.958455 7.964918 23 C 6.764675 10.225736 11.204116 6.763244 8.012178 24 C 6.297187 9.316355 9.898617 5.606791 7.152337 25 C 4.981854 7.997020 8.962250 4.468919 6.128777 26 C 5.267969 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155931 30 C 6.931798 2.343703 3.610226 4.799942 4.715041 31 C 5.611428 1.354431 4.068847 3.688101 3.682631 32 H 8.006679 6.919656 6.823304 4.796607 3.125399 33 H 6.777024 3.412373 5.102594 4.320771 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249757 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851086 37 H 4.423456 8.746305 11.360563 6.574136 7.303959 38 H 6.770108 10.822138 12.673227 7.979489 8.812711 39 H 7.122451 9.755090 9.735478 5.794966 7.480446 40 H 4.926406 7.377006 7.952398 3.621959 5.632777 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125373 43 H 7.374191 2.555516 4.510069 5.769515 5.444171 44 H 4.150775 2.316428 6.159328 3.361936 2.072205 45 H 3.497304 3.846043 6.772765 2.721192 2.044554 46 H 4.208509 4.651706 5.471309 2.630699 5.189938 47 H 3.463527 4.388895 6.572885 3.945793 5.962632 48 H 4.611341 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452530 6.445847 0.000000 9 N 9.194506 11.289922 7.632507 0.000000 10 C 1.321801 1.358184 5.749617 9.975799 0.000000 11 C 2.203544 1.322387 5.676588 11.356832 2.087248 12 C 2.434925 3.603324 3.376463 10.049167 3.473872 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364940 6.792623 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038616 8.044455 2.306736 7.760533 7.354310 18 C 5.252825 7.378637 1.378670 6.862468 6.560364 19 C 8.261203 10.413659 6.486659 1.163213 9.127009 20 C 5.643472 7.883077 2.462904 5.393122 6.869670 21 C 6.555439 8.807158 3.732663 4.832392 7.736381 22 C 7.280704 9.532499 4.877860 3.510305 8.355129 23 C 7.207133 9.422944 5.089863 2.592214 8.191076 24 C 6.385453 8.562420 4.252119 3.510837 7.373154 25 C 5.552352 7.754951 2.871217 4.833496 6.672449 26 C 4.023527 4.382583 4.427012 11.345337 4.659438 27 C 4.397586 4.502672 5.181882 11.508990 4.787746 28 C 5.483284 5.080317 6.531367 12.821912 5.635128 29 C 6.175895 5.530416 7.208054 13.915185 6.306064 30 C 5.916260 5.428605 6.690524 13.790189 6.208623 31 C 4.909044 4.873733 5.365996 12.571946 5.434545 32 H 2.101061 2.151172 6.370647 9.683545 1.081944 33 H 3.232408 2.149318 6.169876 12.299689 3.147119 34 H 3.262189 5.057374 1.907183 8.163211 4.410031 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932606 3.350793 7.717428 8.207885 37 H 6.922237 9.125066 4.073559 5.635898 8.125638 38 H 8.110509 10.341337 5.835953 3.493214 9.152418 39 H 6.645854 8.713606 4.891957 3.494514 7.515465 40 H 5.142830 7.242431 2.525489 5.647371 6.241276 41 H 4.189020 4.576915 4.923686 10.699238 4.595905 42 H 7.123781 6.257283 8.281066 14.916149 7.131744 43 H 6.713194 6.094340 7.452678 14.704719 6.975839 44 H 3.262784 3.955137 4.085947 10.978859 4.118085 45 H 2.525232 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985370 2.990126 9.638220 6.683621 47 H 6.642789 7.932569 3.470418 10.546433 7.752840 48 H 6.086695 6.954836 4.179221 11.326929 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789578 4.817718 3.915581 4.672529 18 C 6.681096 4.387806 4.270114 3.670763 4.346681 19 C 10.394357 8.972013 8.927985 8.919927 9.263369 20 C 7.400311 5.369021 5.282777 4.933533 5.478280 21 C 8.386942 6.411923 6.528323 6.146300 6.769049 22 C 9.269086 7.492030 7.594904 7.344597 7.885183 23 C 9.275468 7.683387 7.628970 7.543356 7.934265 24 C 8.393168 6.839663 6.597858 6.599028 6.872944 25 C 7.414673 5.641172 5.342647 5.237056 5.562511 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752294 3.588021 2.534615 3.622773 3.664301 28 C 4.416432 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090118 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601513 4.874299 5.925431 34 H 4.414286 2.665911 1.923666 2.470373 3.065772 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131698 5.747496 5.877010 4.951737 5.671651 37 H 8.625813 6.564993 6.820695 6.312897 7.046760 38 H 10.104194 8.352796 8.556462 8.275309 8.863553 39 H 8.646047 7.296809 6.938976 7.074718 7.214828 40 H 6.869262 5.155107 4.627005 4.613638 4.791264 41 H 4.047368 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056706 43 H 5.013397 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179014 46 H 6.091391 4.227343 2.788595 2.170439 1.092467 47 H 6.849722 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097429 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777547 7.956502 7.074024 8.928393 7.173683 33 H 5.731544 7.623359 7.225607 11.307112 8.092885 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671945 13.627232 9.876280 44 H 3.379889 5.139703 5.008909 9.885333 6.130773 45 H 2.556637 3.927253 3.540252 8.132812 4.485817 46 H 2.766988 4.796135 4.187585 8.573785 5.083942 47 H 2.690420 4.482088 4.395357 9.435871 5.582051 48 H 3.436362 5.706844 5.403191 10.241518 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031112 7.922383 6.712232 27 C 8.698126 9.605311 9.359043 8.136722 7.052724 28 C 10.081375 10.988529 10.717451 9.472944 8.413580 29 C 10.846744 11.853577 11.708558 10.518355 9.377556 30 C 10.332335 11.439325 11.457319 10.361670 9.131634 31 C 8.978987 10.109981 10.189790 9.146822 7.884948 32 H 7.949500 8.401464 8.133941 7.370440 6.859893 33 H 9.105802 10.072981 10.137821 9.239438 8.180841 34 H 5.103137 5.998768 5.846267 4.729811 3.535612 35 H 6.804425 8.074368 8.403189 7.546269 6.171283 36 H 2.932180 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662781 7.388693 6.406021 42 H 11.923809 12.919537 12.745441 11.534530 10.415728 43 H 11.065147 12.224334 12.325074 11.274974 10.012222 44 H 7.095286 8.254015 8.567307 7.791100 6.554731 45 H 5.426191 6.526814 6.825711 6.107287 4.917453 46 H 6.440690 7.428283 7.307529 6.150627 4.920053 47 H 6.779486 7.936284 8.091813 7.127134 5.814776 48 H 7.831951 8.934990 8.935008 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627577 5.616182 6.435985 7.197656 7.207274 33 H 3.174596 3.708355 4.122238 4.110015 3.623806 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302185 8.312431 9.600722 10.033392 9.220722 37 H 8.340736 9.143879 10.514503 11.166451 10.527551 38 H 10.055681 10.629310 12.014896 12.850680 12.390318 39 H 8.144518 8.173824 9.455325 10.592912 10.578230 40 H 5.893329 6.117162 7.455015 8.467671 8.313676 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653409 4.731918 5.436427 5.219754 47 H 4.007320 4.726405 5.637005 5.956926 5.402373 48 H 2.666399 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471514 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041085 4.991165 0.000000 35 H 2.835414 7.123696 4.775366 3.474569 0.000000 36 H 7.861000 8.761241 8.544467 5.215894 5.207856 37 H 9.150475 8.404902 9.278521 5.631493 6.818174 38 H 11.044738 9.156578 10.911061 7.022257 8.942665 39 H 9.441049 7.424344 9.518282 5.019078 8.084060 40 H 7.126731 6.495464 7.597792 2.752027 5.630491 41 H 3.369655 5.280528 4.270739 3.172618 4.523839 42 H 3.390749 7.978833 4.877096 6.933498 6.066688 43 H 2.136509 7.995360 4.120217 6.556890 4.579169 44 H 2.813192 5.156272 2.673735 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022969 46 H 4.246877 7.426930 6.270673 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062200 7.887415 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312183 0.000000 38 H 4.712188 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804057 10.085867 7.324189 5.425697 42 H 11.096142 12.249499 13.922023 11.567473 9.485500 43 H 9.734764 11.177409 13.144241 11.543545 9.235664 44 H 6.030602 7.107269 9.061305 8.306210 6.113433 45 H 4.832629 5.528814 7.345106 6.678480 4.606632 46 H 5.807052 6.876296 8.453195 6.377331 4.041529 47 H 5.372195 6.964994 8.864983 7.545821 5.158485 48 H 6.702989 8.111926 9.924021 8.087221 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538671 0.000000 45 H 4.566521 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390534 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904942 4.824721 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662043017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000023 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3111 759. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000742 0.000000261 2 9 0.000000280 0.000001116 0.000000690 3 9 -0.000000476 0.000000347 -0.000000112 4 8 -0.000000152 -0.000000043 -0.000000118 5 7 0.000000594 -0.000000013 0.000000239 6 7 0.000000976 -0.000000751 0.000000264 7 7 0.000000847 -0.000000582 0.000000462 8 7 -0.000000267 0.000000080 -0.000000101 9 7 -0.000000414 -0.000002053 -0.000001156 10 6 0.000000965 -0.000000703 0.000000183 11 6 0.000001158 -0.000000002 0.000000394 12 6 0.000000349 0.000000063 0.000000416 13 6 0.000000055 0.000000328 0.000000109 14 6 -0.000000221 0.000000711 0.000000214 15 6 -0.000000596 0.000000785 -0.000000022 16 6 -0.000000034 0.000000474 0.000000031 17 6 -0.000000023 0.000000267 0.000000139 18 6 -0.000000158 -0.000000063 -0.000000036 19 6 -0.000000340 -0.000001761 -0.000000950 20 6 -0.000000193 -0.000000500 -0.000000219 21 6 -0.000000018 -0.000000620 -0.000000348 22 6 -0.000000059 -0.000001050 -0.000000528 23 6 -0.000000391 -0.000001248 -0.000000778 24 6 -0.000000450 -0.000001161 -0.000000795 25 6 -0.000000394 -0.000000773 -0.000000532 26 6 -0.000000041 0.000000549 0.000000266 27 6 -0.000000215 0.000000361 -0.000000015 28 6 -0.000000229 0.000000490 0.000000125 29 6 -0.000000148 0.000000921 0.000000330 30 6 0.000000099 0.000001106 0.000000455 31 6 0.000000167 0.000000890 0.000000522 32 1 0.000000997 -0.000001149 0.000000089 33 1 0.000000919 0.000000144 0.000000665 34 1 -0.000000161 -0.000000151 -0.000000157 35 1 -0.000000054 0.000000921 0.000000396 36 1 0.000000070 0.000000283 0.000000149 37 1 0.000000143 -0.000000418 -0.000000128 38 1 0.000000049 -0.000001158 -0.000000502 39 1 -0.000000630 -0.000001361 -0.000000945 40 1 -0.000000541 -0.000000615 -0.000000604 41 1 -0.000000322 0.000000044 -0.000000195 42 1 -0.000000160 0.000001037 0.000000370 43 1 0.000000194 0.000001389 0.000000738 44 1 0.000000646 0.000000483 0.000000540 45 1 0.000000538 0.000000048 0.000000394 46 1 -0.000000826 0.000000537 -0.000000246 47 1 -0.000000810 0.000001051 0.000000001 48 1 -0.000000696 0.000001008 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000211 RMS 0.000000045 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= 4.55D-11 DEPred=-1.68D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.38390225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.943462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584264 11 6 0 1.459747 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265904 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084723 33 1 0 0.801771 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020646 6.776327 10.485672 38 1 0 0.630866 5.739807 11.979829 39 1 0 3.190853 4.948614 8.607837 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087861 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195515 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179126 10 C 7.218945 5.844668 6.183121 4.074175 2.083204 11 C 6.596113 4.018617 5.280943 3.827129 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959776 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898635 5.606812 7.152391 25 C 4.981851 7.997036 8.962270 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823279 4.796611 3.125399 33 H 6.776998 3.412359 5.102631 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040881 6.851075 37 H 4.423459 8.746272 11.360537 6.574105 7.303896 38 H 6.770110 10.822116 12.673207 7.979468 8.812671 39 H 7.122447 9.755117 9.735511 5.795001 7.480529 40 H 4.926400 7.377036 7.952434 3.622008 5.632869 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643490 7.883095 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832393 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207160 9.422979 5.089862 2.592215 8.191114 24 C 6.385521 8.562501 4.252122 3.510837 7.373239 25 C 5.552421 7.755027 2.871222 4.833496 6.672529 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262194 5.057396 1.907185 8.163214 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922179 9.124997 4.073551 5.635899 8.125576 38 H 8.110473 10.341295 5.835948 3.493214 9.152381 39 H 6.645955 8.713728 4.891963 3.494513 7.515590 40 H 5.142939 7.242551 2.525498 5.647372 6.241400 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123759 6.257276 8.281066 14.916154 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386911 6.411891 6.528306 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885184 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393232 6.839693 6.597876 6.599031 6.872930 25 C 7.414735 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625744 6.564935 6.820662 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646146 7.296860 6.939007 7.074724 7.214808 40 H 6.869364 5.155168 4.627045 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074041 8.928447 7.173711 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187466 5.883545 4.634031 2.675958 3.408618 40 H 3.784487 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413598 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133988 7.370537 6.859982 33 H 9.105768 10.072957 10.137839 9.239495 8.180896 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791125 6.554756 45 H 5.426156 6.526787 6.825712 6.107315 4.917484 46 H 6.440693 7.428283 7.307519 6.150607 4.920034 47 H 6.779500 7.936292 8.091805 7.127112 5.814754 48 H 7.831953 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174615 3.708387 4.122271 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143850 10.514474 11.166422 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173857 9.455357 10.592943 10.578259 40 H 5.893366 6.117201 7.455051 8.467704 8.313707 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544441 5.215892 5.207856 37 H 9.150443 8.404844 9.278448 5.631466 6.818162 38 H 11.044716 9.156544 10.911015 7.022238 8.942658 39 H 9.441077 7.424484 9.518373 5.019109 8.084068 40 H 7.126764 6.495597 7.597885 2.752076 5.630500 41 H 3.369655 5.280515 4.270776 3.172618 4.523839 42 H 3.390749 7.978805 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645809 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425740 42 H 11.096140 12.249470 13.922001 11.567503 9.485532 43 H 9.734759 11.177377 13.144219 11.543573 9.235693 44 H 6.030580 7.107207 9.061263 8.306255 6.113484 45 H 4.832614 5.528751 7.345063 6.678528 4.606692 46 H 5.807059 6.876305 8.453199 6.377305 4.041496 47 H 5.372208 6.965019 8.864999 7.545788 5.158444 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658534590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000025 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2369 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2950 2753. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000706 0.000000401 2 9 0.000000346 0.000001099 0.000000666 3 9 -0.000000442 0.000000325 -0.000000123 4 8 -0.000000124 -0.000000064 -0.000000108 5 7 0.000000731 -0.000000363 0.000000443 6 7 0.000000597 -0.000000464 0.000000184 7 7 0.000001266 -0.000000577 0.000000453 8 7 -0.000000094 0.000000054 -0.000000136 9 7 -0.000000417 -0.000002065 -0.000001156 10 6 0.000000962 -0.000000723 0.000000097 11 6 0.000000776 -0.000000121 0.000000532 12 6 0.000000604 0.000000275 0.000000328 13 6 -0.000000015 0.000000285 0.000000217 14 6 -0.000000148 0.000000618 0.000000167 15 6 -0.000000709 0.000000856 -0.000000015 16 6 -0.000000259 0.000000450 0.000000182 17 6 -0.000000081 0.000000307 0.000000072 18 6 -0.000000151 -0.000000033 -0.000000099 19 6 -0.000000385 -0.000001684 -0.000000993 20 6 -0.000000165 -0.000000469 -0.000000403 21 6 -0.000000064 -0.000000660 -0.000000267 22 6 -0.000000132 -0.000001046 -0.000000503 23 6 -0.000000221 -0.000001356 -0.000000731 24 6 -0.000000449 -0.000001132 -0.000000747 25 6 -0.000000410 -0.000000691 -0.000000592 26 6 -0.000000013 0.000000523 0.000000180 27 6 -0.000000204 0.000000313 0.000000034 28 6 -0.000000305 0.000000570 0.000000022 29 6 -0.000000089 0.000000883 0.000000337 30 6 0.000000070 0.000001084 0.000000593 31 6 0.000000064 0.000000941 0.000000413 32 1 0.000001027 -0.000001160 0.000000107 33 1 0.000000901 0.000000233 0.000000582 34 1 -0.000000186 -0.000000126 -0.000000161 35 1 -0.000000014 0.000000965 0.000000395 36 1 -0.000000006 0.000000295 0.000000123 37 1 0.000000136 -0.000000483 -0.000000114 38 1 0.000000014 -0.000001179 -0.000000499 39 1 -0.000000615 -0.000001325 -0.000000964 40 1 -0.000000501 -0.000000615 -0.000000553 41 1 -0.000000353 0.000000046 -0.000000159 42 1 -0.000000160 0.000001043 0.000000365 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000652 0.000000460 0.000000629 45 1 0.000000543 0.000000053 0.000000304 46 1 -0.000000778 0.000000538 -0.000000224 47 1 -0.000000782 0.000001038 -0.000000019 48 1 -0.000000691 0.000000982 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000033 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.14D-11 DEPred=-1.94D-11 R=-5.85D-01 Trust test=-5.85D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.21594536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00001 -0.00001 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00001 -0.00001 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 -0.00001 -0.00001 0.97598 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 -0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 0.00001 -1.76926 D66 1.34383 0.00000 0.00000 0.00001 0.00001 1.34384 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00003 0.00003 2.86931 D74 -0.27340 0.00000 0.00000 0.00003 0.00003 -0.27337 D75 -0.28806 0.00000 0.00000 0.00003 0.00003 -0.28803 D76 2.85244 0.00000 0.00000 0.00003 0.00003 2.85247 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02959 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.409153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391331 9.345238 -0.041478 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125526 10.941215 5.939060 7 7 0 2.681286 12.651145 4.565565 8 7 0 -0.489328 7.380104 6.492308 9 7 0 3.766286 4.199797 11.972322 10 6 0 3.039745 11.827494 5.584275 11 6 0 1.459771 12.231650 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182569 14 6 0 -1.352529 8.344516 4.379678 15 6 0 -1.369748 7.119392 3.455922 16 6 0 -1.475309 7.895680 5.810243 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681846 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110581 6.362884 10.063663 22 6 0 0.820026 5.787034 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265925 5.345698 9.012288 25 6 0 1.325500 5.920956 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709455 0.659610 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997288 11.884477 6.084741 33 1 0 0.801806 12.632160 3.523086 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210878 8.979444 4.143989 36 1 0 -2.733845 7.070014 8.960870 37 1 0 -1.020679 6.776261 10.485665 38 1 0 0.630838 5.739751 11.979821 39 1 0 3.190888 4.948690 8.607845 40 1 0 1.514006 5.969821 7.105387 41 1 0 1.960987 8.672032 2.421735 42 1 0 0.462293 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941703 11.087870 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490047 6.497025 3.635559 47 1 0 -2.265127 6.519467 3.637551 48 1 0 -1.371478 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610093 2.852444 0.000000 6 N 5.938703 5.186196 6.195533 3.086659 1.350503 7 N 7.633029 5.326152 5.677846 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179108 10 C 7.218947 5.844677 6.183132 4.074169 2.083204 11 C 6.596126 4.018628 5.280931 3.827115 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734472 10.829029 6.071515 7.054136 22 C 6.073826 9.959786 11.624423 6.958450 7.964909 23 C 6.764675 10.225736 11.204116 6.763244 8.012181 24 C 6.297186 9.316360 9.898622 5.606797 7.152352 25 C 4.981853 7.997025 8.962256 4.468926 6.128792 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919653 6.823297 4.796608 3.125399 33 H 6.777017 3.412371 5.102603 4.320777 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851082 37 H 4.423457 8.746295 11.360554 6.574126 7.303937 38 H 6.770109 10.822131 12.673219 7.979482 8.812696 39 H 7.122450 9.755098 9.735487 5.794976 7.480470 40 H 4.926404 7.377015 7.952409 3.621974 5.632805 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150768 2.316429 6.159328 3.361936 2.072205 45 H 3.497299 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651707 5.471312 2.630699 5.189938 47 H 3.463532 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194512 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975809 0.000000 11 C 2.203544 1.322387 5.676591 11.356839 2.087248 12 C 2.434925 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717827 6.437465 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252826 7.378638 1.378670 6.862468 6.560366 19 C 8.261208 10.413668 6.486659 1.163213 9.127018 20 C 5.643475 7.883080 2.462904 5.393122 6.869674 21 C 6.555428 8.807146 3.732662 4.832392 7.736370 22 C 7.280696 9.532491 4.877859 3.510305 8.355122 23 C 7.207138 9.422951 5.089863 2.592214 8.191083 24 C 6.385472 8.562442 4.252120 3.510837 7.373177 25 C 5.552371 7.754972 2.871219 4.833496 6.672471 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397581 4.502673 5.181883 11.508990 4.787743 28 C 5.483278 5.080318 6.531367 12.821912 5.635123 29 C 6.175890 5.530414 7.208054 13.915185 6.306059 30 C 5.916256 5.428603 6.690524 13.790189 6.208618 31 C 4.909041 4.873732 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683557 1.081944 33 H 3.232408 2.149318 6.169878 12.299694 3.147119 34 H 3.262190 5.057379 1.907183 8.163211 4.410034 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922215 9.125042 4.073557 5.635898 8.125615 38 H 8.110494 10.341319 5.835951 3.493214 9.152401 39 H 6.645883 8.713640 4.891959 3.494514 7.515501 40 H 5.142863 7.242467 2.525492 5.647372 6.241313 41 H 4.189015 4.576918 4.923686 10.699238 4.595903 42 H 7.123775 6.257281 8.281066 14.916149 7.131739 43 H 6.713190 6.094337 7.452677 14.704719 6.975835 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985374 2.990124 9.638217 6.683623 47 H 6.642788 7.932571 3.470417 10.546431 7.752841 48 H 6.086693 6.954837 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394363 8.972014 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386931 6.411912 6.528317 6.146298 6.769051 22 C 9.269078 7.492021 7.594899 7.344596 7.885183 23 C 9.275472 7.683387 7.628970 7.543356 7.934264 24 C 8.393186 6.839672 6.597863 6.599029 6.872940 25 C 7.414691 5.641182 5.342654 5.237057 5.562507 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414291 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877009 4.951738 5.671654 37 H 8.625790 6.564974 6.820685 6.312893 7.046764 38 H 10.104177 8.352783 8.556454 8.275307 8.863555 39 H 8.646075 7.296824 6.938985 7.074720 7.214822 40 H 6.869293 5.155126 4.627017 4.613641 4.791257 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270266 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956502 7.074027 8.928404 7.173688 33 H 5.731543 7.623353 7.225605 11.307117 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139697 5.008906 9.885333 6.130771 45 H 2.556637 3.927249 3.540249 8.132812 4.485816 46 H 2.766988 4.796137 4.187585 8.573783 5.083941 47 H 2.690421 4.482092 4.395358 9.435869 5.582051 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031112 7.922388 6.712238 27 C 8.698121 9.605306 9.359043 8.136727 7.052730 28 C 10.081370 10.988525 10.717451 9.472949 8.413585 29 C 10.846739 11.853573 11.708558 10.518360 9.377562 30 C 10.332329 11.439320 11.457319 10.361674 9.131639 31 C 8.978981 10.109976 10.189789 9.146827 7.884953 32 H 7.949490 8.401457 8.133950 7.370466 6.859917 33 H 9.105790 10.072971 10.137824 9.239453 8.180857 34 H 5.103131 5.998763 5.846267 4.729816 3.535618 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923804 12.919532 12.745441 11.534535 10.415733 43 H 11.065141 12.224329 12.325074 11.274979 10.012226 44 H 7.095275 8.254006 8.567306 7.791108 6.554739 45 H 5.426179 6.526805 6.825711 6.107295 4.917462 46 H 6.440691 7.428283 7.307526 6.150621 4.920047 47 H 6.779491 7.936287 8.091811 7.127128 5.814770 48 H 7.831952 8.934990 8.935006 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435979 7.197649 7.207269 33 H 3.174601 3.708363 4.122246 4.110020 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340725 9.143869 10.514493 11.166442 10.527541 38 H 10.055674 10.629302 12.014888 12.850673 12.390310 39 H 8.144528 8.173833 9.455335 10.592921 10.578239 40 H 5.893341 6.117174 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761240 8.544459 5.215893 5.207856 37 H 9.150464 8.404879 9.278497 5.631484 6.818170 38 H 11.044730 9.156561 10.911045 7.022250 8.942663 39 H 9.441057 7.424384 9.518308 5.019087 8.084062 40 H 7.126741 6.495503 7.597820 2.752042 5.630494 41 H 3.369655 5.280525 4.270748 3.172618 4.523839 42 H 3.390749 7.978825 4.877101 6.933497 6.066688 43 H 2.136509 7.995355 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270678 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887414 5.749555 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804048 10.085860 7.324199 5.425710 42 H 11.096142 12.249490 13.922015 11.567482 9.485510 43 H 9.734763 11.177399 13.144233 11.543553 9.235673 44 H 6.030595 7.107249 9.061291 8.306224 6.113450 45 H 4.832623 5.528793 7.345091 6.678495 4.606651 46 H 5.807055 6.876299 8.453197 6.377323 4.041519 47 H 5.372199 6.965002 8.864989 7.545811 5.158472 48 H 6.702992 8.111928 9.924022 8.087216 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661560324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000016 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000751 0.000000264 2 9 0.000000300 0.000001110 0.000000679 3 9 -0.000000465 0.000000340 -0.000000119 4 8 -0.000000172 -0.000000034 -0.000000114 5 7 0.000000735 0.000000047 0.000000253 6 7 0.000000872 -0.000000723 0.000000226 7 7 0.000000842 -0.000000491 0.000000333 8 7 -0.000000240 0.000000050 -0.000000024 9 7 -0.000000388 -0.000002076 -0.000001130 10 6 0.000000947 -0.000000836 0.000000290 11 6 0.000000997 -0.000000094 0.000000408 12 6 0.000000421 0.000000112 0.000000400 13 6 0.000000070 0.000000339 0.000000123 14 6 -0.000000206 0.000000674 0.000000188 15 6 -0.000000615 0.000000796 -0.000000027 16 6 -0.000000105 0.000000484 0.000000071 17 6 0.000000036 0.000000272 0.000000106 18 6 -0.000000119 -0.000000071 -0.000000066 19 6 -0.000000395 -0.000001714 -0.000001003 20 6 -0.000000213 -0.000000474 -0.000000289 21 6 -0.000000004 -0.000000632 -0.000000330 22 6 -0.000000051 -0.000001051 -0.000000532 23 6 -0.000000358 -0.000001268 -0.000000766 24 6 -0.000000468 -0.000001153 -0.000000773 25 6 -0.000000390 -0.000000771 -0.000000524 26 6 -0.000000023 0.000000536 0.000000244 27 6 -0.000000233 0.000000357 0.000000014 28 6 -0.000000241 0.000000500 0.000000113 29 6 -0.000000136 0.000000914 0.000000322 30 6 0.000000081 0.000001107 0.000000491 31 6 0.000000157 0.000000892 0.000000513 32 1 0.000001052 -0.000001139 0.000000113 33 1 0.000000959 0.000000149 0.000000688 34 1 -0.000000163 -0.000000146 -0.000000162 35 1 -0.000000049 0.000000929 0.000000397 36 1 0.000000041 0.000000279 0.000000161 37 1 0.000000129 -0.000000431 -0.000000125 38 1 0.000000036 -0.000001163 -0.000000512 39 1 -0.000000634 -0.000001348 -0.000000951 40 1 -0.000000532 -0.000000613 -0.000000591 41 1 -0.000000334 0.000000047 -0.000000191 42 1 -0.000000160 0.000001040 0.000000364 43 1 0.000000195 0.000001392 0.000000732 44 1 0.000000651 0.000000469 0.000000566 45 1 0.000000535 0.000000053 0.000000369 46 1 -0.000000820 0.000000540 -0.000000242 47 1 -0.000000806 0.000001046 -0.000000003 48 1 -0.000000695 0.000001001 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000032 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= -3.50D-11 DEPred=-9.41D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.97996826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 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0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.640600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681260 12.651172 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584265 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362916 10.063668 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265905 5.345654 9.012282 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084723 33 1 0 0.801772 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020648 6.776324 10.485672 38 1 0 0.630865 5.739805 11.979829 39 1 0 3.190854 4.948616 8.607837 40 1 0 1.513976 5.969757 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610090 2.852449 0.000000 6 N 5.938702 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218944 5.844668 6.183121 4.074175 2.083204 11 C 6.596113 4.018618 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152390 25 C 4.981851 7.997035 8.962269 4.468942 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823279 4.796611 3.125399 33 H 6.776998 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746273 11.360537 6.574106 7.303898 38 H 6.770110 10.822116 12.673207 7.979468 8.812672 39 H 7.122447 9.755116 9.735510 5.795000 7.480528 40 H 4.926400 7.377035 7.952433 3.622007 5.632867 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883095 2.462904 5.393121 6.869692 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280692 9.532486 4.877856 3.510305 8.355120 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385520 8.562500 4.252122 3.510837 7.373237 25 C 5.552420 7.755026 2.871221 4.833496 6.672528 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922181 9.124999 4.073551 5.635899 8.125578 38 H 8.110475 10.341296 5.835948 3.493214 9.152382 39 H 6.645953 8.713726 4.891962 3.494513 7.515588 40 H 5.142937 7.242549 2.525498 5.647372 6.241398 41 H 4.189002 4.576930 4.923688 10.699243 4.595898 42 H 7.123759 6.257275 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386913 6.411892 6.528306 6.146294 6.769052 22 C 9.269068 7.492007 7.594890 7.344593 7.885183 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393231 6.839693 6.597876 6.599031 6.872930 25 C 7.414734 5.641204 5.342667 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625746 6.564937 6.820663 6.312886 7.046769 38 H 10.104152 8.352759 8.556441 8.275303 8.863557 39 H 8.646144 7.296859 6.939006 7.074724 7.214808 40 H 6.869362 5.155167 4.627044 4.613646 4.791240 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928447 7.173711 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922401 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988518 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978971 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133988 7.370535 6.859981 33 H 9.105769 10.072958 10.137839 9.239494 8.180895 34 H 5.103122 5.998757 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567306 7.791124 6.554756 45 H 5.426157 6.526788 6.825712 6.107314 4.917484 46 H 6.440692 7.428282 7.307518 6.150607 4.920034 47 H 6.779499 7.936291 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708386 4.122270 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143851 10.514475 11.166422 10.527521 38 H 10.055660 10.629289 12.014876 12.850659 12.390296 39 H 8.144549 8.173856 9.455357 10.592942 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544441 5.215892 5.207856 37 H 9.150444 8.404846 9.278450 5.631467 6.818163 38 H 11.044716 9.156546 10.911016 7.022239 8.942659 39 H 9.441077 7.424482 9.518372 5.019108 8.084068 40 H 7.126763 6.495594 7.597883 2.752075 5.630500 41 H 3.369655 5.280515 4.270775 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324223 5.425739 42 H 11.096140 12.249471 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030580 7.107208 9.061264 8.306254 6.113483 45 H 4.832614 5.528752 7.345065 6.678527 4.606691 46 H 5.807059 6.876305 8.453199 6.377305 4.041496 47 H 5.372208 6.965018 8.864999 7.545788 5.158444 48 H 6.702996 8.111931 9.924023 8.087203 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658749214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2849. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2849. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3327 3032. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000059 0.000000710 0.000000366 2 9 0.000000337 0.000001105 0.000000668 3 9 -0.000000448 0.000000328 -0.000000123 4 8 -0.000000140 -0.000000058 -0.000000108 5 7 0.000000729 -0.000000272 0.000000397 6 7 0.000000645 -0.000000475 0.000000171 7 7 0.000001181 -0.000000506 0.000000356 8 7 -0.000000135 0.000000062 -0.000000127 9 7 -0.000000370 -0.000002092 -0.000001114 10 6 0.000000947 -0.000000817 0.000000205 11 6 0.000000831 -0.000000160 0.000000549 12 6 0.000000575 0.000000228 0.000000346 13 6 0.000000009 0.000000319 0.000000200 14 6 -0.000000161 0.000000630 0.000000172 15 6 -0.000000684 0.000000842 -0.000000015 16 6 -0.000000232 0.000000452 0.000000156 17 6 -0.000000068 0.000000295 0.000000094 18 6 -0.000000148 -0.000000031 -0.000000110 19 6 -0.000000606 -0.000001555 -0.000001193 20 6 -0.000000183 -0.000000465 -0.000000394 21 6 -0.000000034 -0.000000679 -0.000000213 22 6 0.000000020 -0.000001114 -0.000000559 23 6 -0.000000175 -0.000001378 -0.000000673 24 6 -0.000000472 -0.000001143 -0.000000594 25 6 -0.000000347 -0.000000732 -0.000000567 26 6 -0.000000012 0.000000518 0.000000197 27 6 -0.000000214 0.000000322 0.000000032 28 6 -0.000000290 0.000000552 0.000000038 29 6 -0.000000098 0.000000889 0.000000331 30 6 0.000000067 0.000001091 0.000000575 31 6 0.000000082 0.000000931 0.000000433 32 1 0.000001036 -0.000001143 0.000000100 33 1 0.000000921 0.000000216 0.000000599 34 1 -0.000000173 -0.000000131 -0.000000159 35 1 -0.000000021 0.000000957 0.000000396 36 1 -0.000000001 0.000000290 0.000000136 37 1 0.000000112 -0.000000478 -0.000000121 38 1 -0.000000004 -0.000001180 -0.000000533 39 1 -0.000000638 -0.000001297 -0.000000969 40 1 -0.000000506 -0.000000594 -0.000000574 41 1 -0.000000348 0.000000045 -0.000000167 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000201 0.000001393 0.000000727 44 1 0.000000650 0.000000467 0.000000617 45 1 0.000000539 0.000000052 0.000000311 46 1 -0.000000791 0.000000541 -0.000000229 47 1 -0.000000789 0.000001039 -0.000000015 48 1 -0.000000693 0.000000986 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000043 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 1.23D-11 DEPred=-8.64D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.89651006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.716011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979468 6.699243 2 9 0 -1.993318 10.817171 2.790037 3 9 0 2.391327 9.345233 -0.041480 4 8 0 1.083778 8.428250 4.480558 5 7 0 1.110908 11.214540 5.090710 6 7 0 2.125528 10.941216 5.939061 7 7 0 2.681292 12.651139 4.565560 8 7 0 -0.489328 7.380107 6.492310 9 7 0 3.766286 4.199799 11.972322 10 6 0 3.039749 11.827491 5.584274 11 6 0 1.459777 12.231646 4.281601 12 6 0 -0.109696 10.439044 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352530 8.344518 4.379680 15 6 0 -1.369751 7.119394 3.455924 16 6 0 -1.475309 7.895682 5.810245 17 6 0 -2.183650 7.277657 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981168 4.681849 11.262194 20 6 0 0.123639 6.433673 8.681928 21 6 0 -0.110589 6.362869 10.063662 22 6 0 0.820018 5.787019 10.912853 23 6 0 2.016335 5.273703 10.389927 24 6 0 2.265933 5.345716 9.012291 25 6 0 1.325507 5.920972 8.171949 26 6 0 0.071824 9.645958 2.730733 27 6 0 1.188353 9.284798 1.974628 28 6 0 1.303020 9.709452 0.659609 29 6 0 0.339170 10.493152 0.044164 30 6 0 -0.779368 10.860558 0.785695 31 6 0 -0.891915 10.436118 2.099971 32 1 0 3.997292 11.884474 6.084740 33 1 0 0.801814 12.632154 3.523079 34 1 0 0.898477 7.980579 5.330080 35 1 0 -2.210878 8.979448 4.143991 36 1 0 -2.733846 7.070012 8.960870 37 1 0 -1.020694 6.776232 10.485663 38 1 0 0.630824 5.739723 11.979818 39 1 0 3.190902 4.948720 8.607850 40 1 0 1.514019 5.969849 7.105391 41 1 0 1.960985 8.672028 2.421733 42 1 0 0.462290 10.806133 -0.986515 43 1 0 -1.565892 11.471808 0.357051 44 1 0 -0.941700 11.087872 4.836170 45 1 0 -0.251742 10.115182 6.146550 46 1 0 -0.490050 6.497027 3.635560 47 1 0 -2.265130 6.519470 3.637554 48 1 0 -1.371482 7.427381 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447021 3.884227 5.610094 2.852444 0.000000 6 N 5.938706 5.186196 6.195537 3.086661 1.350503 7 N 7.633033 5.326153 5.677844 4.515758 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011225 10.179106 10 C 7.218950 5.844678 6.183135 4.074168 2.083204 11 C 6.596131 4.018628 5.280928 3.827111 1.345686 12 C 4.088705 3.015389 5.833711 2.422628 1.446312 13 C 4.036806 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715536 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346403 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775470 4.072177 5.347672 19 C 8.188864 11.582968 12.242063 7.976603 9.179386 20 C 3.982864 7.642706 9.471929 4.748865 6.060382 21 C 4.699270 8.734478 10.829034 6.071521 7.054149 22 C 6.073826 9.959790 11.624427 6.958454 7.964919 23 C 6.764675 10.225736 11.204116 6.763244 8.012180 24 C 6.297187 9.316356 9.898617 5.606792 7.152340 25 C 4.981854 7.997021 8.962251 4.468920 6.128780 26 C 5.267969 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683680 29 C 7.844069 3.617362 2.352956 4.949732 5.155930 30 C 6.931798 2.343703 3.610226 4.799942 4.715040 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006680 6.919654 6.823301 4.796608 3.125399 33 H 6.777022 3.412371 5.102596 4.320773 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249758 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257325 10.605957 6.040883 6.851086 37 H 4.423456 8.746305 11.360563 6.574135 7.303959 38 H 6.770108 10.822138 12.673226 7.979489 8.812712 39 H 7.122450 9.755091 9.735479 5.794967 7.480450 40 H 4.926406 7.377007 7.952399 3.621960 5.632781 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374191 2.555516 4.510069 5.769515 5.444169 44 H 4.150773 2.316429 6.159329 3.361936 2.072205 45 H 3.497304 3.846044 6.772765 2.721191 2.044554 46 H 4.208510 4.651706 5.471310 2.630699 5.189938 47 H 3.463528 4.388896 6.572885 3.945793 5.962632 48 H 4.611342 3.467517 4.882060 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194510 11.289928 7.632506 0.000000 10 C 1.321801 1.358184 5.749620 9.975806 0.000000 11 C 2.203544 1.322387 5.676590 11.356836 2.087248 12 C 2.434925 3.603324 3.376463 10.049167 3.473873 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945678 3.172185 10.364939 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991321 17 C 6.038618 8.044456 2.306736 7.760533 7.354312 18 C 5.252827 7.378639 1.378670 6.862467 6.560367 19 C 8.261207 10.413665 6.486658 1.163213 9.127015 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555441 8.807160 3.732663 4.832392 7.736384 22 C 7.280707 9.532503 4.877860 3.510305 8.355134 23 C 7.207137 9.422949 5.089863 2.592214 8.191081 24 C 6.385458 8.562426 4.252119 3.510836 7.373161 25 C 5.552357 7.754956 2.871217 4.833495 6.672455 26 C 4.023526 4.382582 4.427012 11.345337 4.659437 27 C 4.397585 4.502671 5.181883 11.508990 4.787744 28 C 5.483282 5.080316 6.531367 12.821912 5.635125 29 C 6.175893 5.530413 7.208054 13.915185 6.306061 30 C 5.916258 5.428603 6.690524 13.790188 6.208620 31 C 4.909043 4.873731 5.365996 12.571946 5.434543 32 H 2.101061 2.151171 6.370650 9.683553 1.081944 33 H 3.232408 2.149318 6.169876 12.299692 3.147119 34 H 3.262190 5.057376 1.907183 8.163211 4.410033 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908767 8.932606 3.350793 7.717428 8.207887 37 H 6.922239 9.125067 4.073559 5.635897 8.125640 38 H 8.110512 10.341339 5.835953 3.493214 9.152421 39 H 6.645860 8.713613 4.891957 3.494514 7.515474 40 H 5.142835 7.242438 2.525489 5.647371 6.241283 41 H 4.189019 4.576915 4.923686 10.699238 4.595904 42 H 7.123778 6.257280 8.281066 14.916149 7.131741 43 H 6.713192 6.094337 7.452678 14.704719 6.975836 44 H 3.262785 3.955137 4.085946 10.978859 4.118085 45 H 2.525232 4.187279 2.767061 9.223661 3.752608 46 H 5.647847 6.985371 2.990125 9.638219 6.683622 47 H 6.642789 7.932569 3.470418 10.546431 7.752841 48 H 6.086695 6.954836 4.179221 11.326927 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789577 4.817717 3.915581 4.672529 18 C 6.681097 4.387806 4.270114 3.670763 4.346680 19 C 10.394361 8.972013 8.927985 8.919926 9.263367 20 C 7.400313 5.369021 5.282777 4.933533 5.478280 21 C 8.386944 6.411922 6.528323 6.146300 6.769049 22 C 9.269088 7.492029 7.594904 7.344597 7.885182 23 C 9.275471 7.683387 7.628970 7.543356 7.934265 24 C 8.393173 6.839664 6.597858 6.599028 6.872943 25 C 7.414677 5.641173 5.342648 5.237056 5.562510 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752294 3.588021 2.534615 3.622773 3.664302 28 C 4.416432 4.729812 3.809707 4.770106 4.655264 29 C 4.715294 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601514 4.874298 5.925431 34 H 4.414288 2.665911 1.923666 2.470373 3.065772 35 H 4.906061 2.736168 2.168898 1.093365 2.154236 36 H 8.131697 5.747495 5.877010 4.951738 5.671651 37 H 8.625813 6.564992 6.820695 6.312897 7.046761 38 H 10.104195 8.352796 8.556462 8.275309 8.863552 39 H 8.646053 7.296811 6.938977 7.074718 7.214827 40 H 6.869267 5.155108 4.627006 4.613638 4.791263 41 H 4.047369 3.828738 2.726233 3.862667 3.817594 42 H 5.547983 6.138419 5.438442 6.176502 6.056706 43 H 5.013395 5.081065 4.701136 5.099707 5.346493 44 H 2.717141 1.091095 2.189656 2.811255 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091392 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944587 3.764671 2.452416 2.425327 25 C 4.161934 3.764123 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365488 28 C 6.126820 8.529474 7.903284 11.853597 8.745243 29 C 6.579276 8.992568 8.553383 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097430 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777549 7.956504 7.074028 8.928401 7.173688 33 H 5.731543 7.623358 7.225607 11.307115 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408617 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897544 42 H 7.643361 10.059197 9.629631 13.924169 10.616586 43 H 6.521826 8.787499 8.671945 13.627232 9.876280 44 H 3.379887 5.139701 5.008908 9.885333 6.130772 45 H 2.556638 3.927253 3.540252 8.132812 4.485818 46 H 2.766988 4.796135 4.187585 8.573784 5.083941 47 H 2.690420 4.482088 4.395356 9.435869 5.582051 48 H 3.436362 5.706844 5.403191 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790669 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031112 7.922384 6.712233 27 C 8.698126 9.605310 9.359044 8.136722 7.052725 28 C 10.081375 10.988529 10.717451 9.472945 8.413580 29 C 10.846744 11.853577 11.708558 10.518356 9.377557 30 C 10.332335 11.439324 11.457319 10.361670 9.131634 31 C 8.978987 10.109981 10.189790 9.146822 7.884949 32 H 7.949505 8.401470 8.133948 7.370449 6.859900 33 H 9.105803 10.072982 10.137823 9.239441 8.180844 34 H 5.103136 5.998768 5.846267 4.729812 3.535612 35 H 6.804425 8.074368 8.403189 7.546269 6.171283 36 H 2.932181 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662782 7.388694 6.406022 42 H 11.923808 12.919537 12.745441 11.534531 10.415729 43 H 11.065147 12.224334 12.325074 11.274975 10.012222 44 H 7.095285 8.254015 8.567307 7.791101 6.554731 45 H 5.426190 6.526814 6.825711 6.107288 4.917453 46 H 6.440690 7.428282 7.307527 6.150625 4.920052 47 H 6.779486 7.936283 8.091812 7.127133 5.814775 48 H 7.831951 8.934990 8.935008 7.822214 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616180 6.435983 7.197652 7.207271 33 H 3.174596 3.708356 4.122239 4.110015 3.623804 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312431 9.600722 10.033392 9.220722 37 H 8.340735 9.143878 10.514502 11.166451 10.527551 38 H 10.055681 10.629309 12.014895 12.850680 12.390317 39 H 8.144519 8.173824 9.455326 10.592913 10.578231 40 H 5.893330 6.117163 7.455016 8.467672 8.313676 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653409 4.731919 5.436427 5.219754 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117134 4.163198 0.000000 34 H 4.434950 5.041087 4.991167 0.000000 35 H 2.835414 7.123697 4.775364 3.474569 0.000000 36 H 7.861000 8.761243 8.544465 5.215894 5.207856 37 H 9.150474 8.404905 9.278520 5.631493 6.818174 38 H 11.044738 9.156582 10.911062 7.022256 8.942665 39 H 9.441049 7.424353 9.518287 5.019079 8.084060 40 H 7.126732 6.495472 7.597796 2.752028 5.630491 41 H 3.369655 5.280527 4.270742 3.172618 4.523839 42 H 3.390749 7.978829 4.877096 6.933497 6.066688 43 H 2.136509 7.995357 4.120214 6.556890 4.579169 44 H 2.813192 5.156272 2.673734 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022969 46 H 4.246877 7.426931 6.270674 2.645813 3.063032 47 H 4.426061 8.601739 6.839894 3.874002 2.512153 48 H 3.062201 7.887415 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804056 10.085867 7.324190 5.425698 42 H 11.096142 12.249499 13.922022 11.567474 9.485501 43 H 9.734764 11.177408 13.144241 11.543545 9.235665 44 H 6.030600 7.107267 9.061304 8.306211 6.113434 45 H 4.832628 5.528813 7.345105 6.678482 4.606633 46 H 5.807053 6.876296 8.453195 6.377329 4.041527 47 H 5.372196 6.964994 8.864983 7.545819 5.158483 48 H 6.702990 8.111926 9.924021 8.087220 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390534 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661751473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000024 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2311 238. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000748 0.000000267 2 9 0.000000287 0.000001113 0.000000686 3 9 -0.000000470 0.000000345 -0.000000117 4 8 -0.000000154 -0.000000040 -0.000000116 5 7 0.000000613 -0.000000043 0.000000278 6 7 0.000000924 -0.000000709 0.000000193 7 7 0.000000922 -0.000000537 0.000000457 8 7 -0.000000268 0.000000079 -0.000000094 9 7 -0.000000439 -0.000002038 -0.000001177 10 6 0.000000957 -0.000000745 0.000000219 11 6 0.000001079 -0.000000074 0.000000422 12 6 0.000000390 0.000000097 0.000000418 13 6 0.000000057 0.000000356 0.000000111 14 6 -0.000000221 0.000000709 0.000000211 15 6 -0.000000598 0.000000783 -0.000000025 16 6 -0.000000008 0.000000446 0.000000085 17 6 -0.000000016 0.000000266 0.000000133 18 6 -0.000000146 -0.000000055 -0.000000079 19 6 -0.000000212 -0.000001838 -0.000000835 20 6 -0.000000197 -0.000000496 -0.000000226 21 6 -0.000000052 -0.000000603 -0.000000360 22 6 -0.000000139 -0.000001013 -0.000000506 23 6 -0.000000391 -0.000001249 -0.000000777 24 6 -0.000000452 -0.000001147 -0.000000893 25 6 -0.000000407 -0.000000761 -0.000000568 26 6 -0.000000045 0.000000546 0.000000256 27 6 -0.000000226 0.000000363 -0.000000003 28 6 -0.000000229 0.000000489 0.000000129 29 6 -0.000000152 0.000000924 0.000000326 30 6 0.000000096 0.000001104 0.000000463 31 6 0.000000175 0.000000883 0.000000528 32 1 0.000001012 -0.000001144 0.000000093 33 1 0.000000907 0.000000161 0.000000642 34 1 -0.000000164 -0.000000154 -0.000000155 35 1 -0.000000054 0.000000921 0.000000392 36 1 0.000000070 0.000000284 0.000000151 37 1 0.000000150 -0.000000422 -0.000000134 38 1 0.000000045 -0.000001161 -0.000000481 39 1 -0.000000613 -0.000001367 -0.000000951 40 1 -0.000000544 -0.000000614 -0.000000586 41 1 -0.000000323 0.000000045 -0.000000196 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000194 0.000001390 0.000000737 44 1 0.000000650 0.000000476 0.000000544 45 1 0.000000542 0.000000051 0.000000374 46 1 -0.000000827 0.000000538 -0.000000245 47 1 -0.000000811 0.000001048 -0.000000000 48 1 -0.000000696 0.000001007 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000192 RMS 0.000000041 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= 1.82D-11 DEPred=-1.72D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.87632726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 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0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.738798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939047 7 7 0 2.681259 12.651172 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199777 11.972321 10 6 0 3.039735 11.827514 5.584265 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362916 10.063668 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345654 9.012283 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084723 33 1 0 0.801772 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020647 6.776325 10.485672 38 1 0 0.630865 5.739805 11.979829 39 1 0 3.190854 4.948616 8.607837 40 1 0 1.513976 5.969756 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141444 9.011229 10.179126 10 C 7.218945 5.844668 6.183121 4.074175 2.083204 11 C 6.596113 4.018617 5.280943 3.827129 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188862 11.582969 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152390 25 C 4.981851 7.997035 8.962269 4.468942 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919643 6.823279 4.796611 3.125399 33 H 6.776998 3.412359 5.102631 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746273 11.360537 6.574106 7.303897 38 H 6.770110 10.822116 12.673207 7.979468 8.812672 39 H 7.122447 9.755116 9.735510 5.795000 7.480528 40 H 4.926400 7.377035 7.952433 3.622007 5.632867 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651710 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603325 3.376464 10.049173 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413700 6.486658 1.163213 9.127053 20 C 5.643489 7.883095 2.462904 5.393121 6.869692 21 C 6.555417 8.807131 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385520 8.562500 4.252122 3.510836 7.373237 25 C 5.552420 7.755026 2.871221 4.833495 6.672528 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163213 4.410046 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922181 9.124998 4.073551 5.635899 8.125577 38 H 8.110474 10.341296 5.835948 3.493214 9.152382 39 H 6.645953 8.713726 4.891962 3.494513 7.515588 40 H 5.142937 7.242549 2.525498 5.647372 6.241398 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123759 6.257276 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386912 6.411892 6.528306 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885183 23 C 9.275491 7.683390 7.628971 7.543355 7.934258 24 C 8.393231 6.839693 6.597876 6.599031 6.872930 25 C 7.414734 5.641204 5.342667 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625746 6.564937 6.820663 6.312886 7.046769 38 H 10.104151 8.352759 8.556440 8.275302 8.863557 39 H 8.646144 7.296859 6.939006 7.074724 7.214808 40 H 6.869363 5.155167 4.627044 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074041 8.928447 7.173711 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922401 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133988 7.370535 6.859981 33 H 9.105769 10.072958 10.137839 9.239494 8.180895 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567306 7.791124 6.554756 45 H 5.426156 6.526788 6.825712 6.107314 4.917484 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936292 8.091805 7.127112 5.814754 48 H 7.831953 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708386 4.122270 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173856 9.455357 10.592942 10.578258 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544442 5.215892 5.207856 37 H 9.150443 8.404845 9.278450 5.631466 6.818162 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441077 7.424482 9.518372 5.019108 8.084068 40 H 7.126763 6.495595 7.597883 2.752075 5.630500 41 H 3.369655 5.280516 4.270776 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645809 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324223 5.425739 42 H 11.096140 12.249471 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030580 7.107208 9.061263 8.306254 6.113483 45 H 4.832614 5.528752 7.345064 6.678527 4.606691 46 H 5.807059 6.876305 8.453199 6.377305 4.041496 47 H 5.372208 6.965019 8.864999 7.545788 5.158444 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658698988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000025 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 758. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000030 0.000000731 0.000000378 2 9 0.000000350 0.000001100 0.000000661 3 9 -0.000000435 0.000000322 -0.000000131 4 8 -0.000000160 -0.000000057 -0.000000094 5 7 0.000000953 -0.000000325 0.000000527 6 7 0.000000420 -0.000000380 -0.000000005 7 7 0.000001337 -0.000000374 0.000000286 8 7 -0.000000193 0.000000050 -0.000000032 9 7 -0.000000452 -0.000002044 -0.000001189 10 6 0.000000942 -0.000000953 0.000000321 11 6 0.000000531 -0.000000326 0.000000582 12 6 0.000000682 0.000000351 0.000000350 13 6 0.000000005 0.000000320 0.000000207 14 6 -0.000000159 0.000000623 0.000000130 15 6 -0.000000698 0.000000848 -0.000000022 16 6 -0.000000118 0.000000405 0.000000233 17 6 -0.000000015 0.000000279 0.000000111 18 6 -0.000000068 -0.000000009 -0.000000251 19 6 -0.000000219 -0.000001788 -0.000000841 20 6 -0.000000192 -0.000000466 -0.000000405 21 6 -0.000000051 -0.000000661 -0.000000315 22 6 -0.000000212 -0.000001016 -0.000000476 23 6 -0.000000301 -0.000001302 -0.000000806 24 6 -0.000000453 -0.000001109 -0.000000848 25 6 -0.000000449 -0.000000675 -0.000000572 26 6 -0.000000011 0.000000511 0.000000181 27 6 -0.000000236 0.000000322 0.000000061 28 6 -0.000000294 0.000000557 0.000000035 29 6 -0.000000096 0.000000892 0.000000323 30 6 0.000000053 0.000001091 0.000000603 31 6 0.000000092 0.000000915 0.000000431 32 1 0.000001084 -0.000001126 0.000000110 33 1 0.000000939 0.000000247 0.000000580 34 1 -0.000000177 -0.000000122 -0.000000176 35 1 -0.000000025 0.000000965 0.000000394 36 1 -0.000000021 0.000000291 0.000000133 37 1 0.000000129 -0.000000501 -0.000000108 38 1 0.000000017 -0.000001203 -0.000000483 39 1 -0.000000589 -0.000001319 -0.000000950 40 1 -0.000000489 -0.000000604 -0.000000532 41 1 -0.000000352 0.000000047 -0.000000168 42 1 -0.000000159 0.000001043 0.000000360 43 1 0.000000201 0.000001395 0.000000724 44 1 0.000000651 0.000000443 0.000000633 45 1 0.000000533 0.000000055 0.000000272 46 1 -0.000000785 0.000000542 -0.000000224 47 1 -0.000000790 0.000001035 -0.000000016 48 1 -0.000000693 0.000000982 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000057 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= -5.14D-11 DEPred=-1.74D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.29056781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00001 -0.00001 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00001 0.00001 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55468 D15 2.58235 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54388 -0.00000 0.00000 -0.00002 -0.00002 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.674123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979466 6.699242 2 9 0 -1.993318 10.817174 2.790037 3 9 0 2.391323 9.345230 -0.041482 4 8 0 1.083777 8.428250 4.480557 5 7 0 1.110911 11.214537 5.090711 6 7 0 2.125528 10.941212 5.939065 7 7 0 2.681302 12.651130 4.565561 8 7 0 -0.489328 7.380109 6.492310 9 7 0 3.766290 4.199807 11.972324 10 6 0 3.039752 11.827483 5.584278 11 6 0 1.459786 12.231640 4.281600 12 6 0 -0.109695 10.439045 5.114162 13 6 0 -0.053196 9.196324 4.182569 14 6 0 -1.352531 8.344520 4.379680 15 6 0 -1.369755 7.119396 3.455924 16 6 0 -1.475310 7.895683 5.810245 17 6 0 -2.183652 7.277654 8.054297 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981171 4.681854 11.262195 20 6 0 0.123639 6.433674 8.681928 21 6 0 -0.110594 6.362858 10.063660 22 6 0 0.820013 5.787010 10.912851 23 6 0 2.016337 5.273707 10.389927 24 6 0 2.265940 5.345731 9.012293 25 6 0 1.325513 5.920986 8.171950 26 6 0 0.071823 9.645959 2.730732 27 6 0 1.188350 9.284797 1.974626 28 6 0 1.303017 9.709450 0.659607 29 6 0 0.339167 10.493151 0.044163 30 6 0 -0.779370 10.860558 0.785695 31 6 0 -0.891916 10.436119 2.099971 32 1 0 3.997295 11.884464 6.084747 33 1 0 0.801826 12.632148 3.523075 34 1 0 0.898476 7.980580 5.330079 35 1 0 -2.210879 8.979451 4.143993 36 1 0 -2.733848 7.070008 8.960869 37 1 0 -1.020705 6.776211 10.485660 38 1 0 0.630815 5.739705 11.979815 39 1 0 3.190914 4.948746 8.607853 40 1 0 1.514030 5.969871 7.105394 41 1 0 1.960982 8.672026 2.421732 42 1 0 0.462287 10.806132 -0.986517 43 1 0 -1.565893 11.471809 0.357051 44 1 0 -0.941697 11.087875 4.836169 45 1 0 -0.251743 10.115183 6.146549 46 1 0 -0.490054 6.497029 3.635559 47 1 0 -2.265134 6.519473 3.637555 48 1 0 -1.371487 7.427384 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927431 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639019 4.246566 4.795765 0.000000 5 N 5.447024 3.884229 5.610096 2.852442 0.000000 6 N 5.938706 5.186199 6.195543 3.086661 1.350503 7 N 7.633036 5.326157 5.677844 4.515753 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384984 9 N 9.349225 12.699488 13.141440 9.011225 10.179100 10 C 7.218952 5.844682 6.183140 4.074166 2.083204 11 C 6.596135 4.018632 5.280925 3.827107 1.345686 12 C 4.088710 3.015389 5.833711 2.422628 1.446312 13 C 4.036808 2.886239 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715534 3.808647 5.597489 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714636 6.346405 9.526117 4.977106 5.927566 18 C 2.543225 6.358973 8.775469 4.072178 5.347671 19 C 8.188864 11.582967 12.242063 7.976603 9.179381 20 C 3.982864 7.642706 9.471928 4.748865 6.060380 21 C 4.699269 8.734481 10.829036 6.071525 7.054154 22 C 6.073826 9.959793 11.624429 6.958458 7.964922 23 C 6.764676 10.225736 11.204116 6.763244 8.012175 24 C 6.297187 9.316352 9.898613 5.606787 7.152327 25 C 4.981855 7.997017 8.962247 4.468915 6.128767 26 C 5.267970 2.374883 3.627077 2.359820 3.018219 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683682 29 C 7.844069 3.617362 2.352956 4.949732 5.155932 30 C 6.931799 2.343703 3.610226 4.799942 4.715043 31 C 5.611429 1.354431 4.068847 3.688101 3.682632 32 H 8.006680 6.919657 6.823308 4.796606 3.125399 33 H 6.777029 3.412375 5.102588 4.320767 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249755 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257327 10.605957 6.040884 6.851089 37 H 4.423455 8.746312 11.360568 6.574142 7.303972 38 H 6.770107 10.822143 12.673231 7.979494 8.812720 39 H 7.122451 9.755085 9.735472 5.794959 7.480431 40 H 4.926407 7.377000 7.952392 3.621949 5.632759 41 H 6.561007 4.513734 2.589560 2.251150 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125374 43 H 7.374192 2.555517 4.510069 5.769515 5.444172 44 H 4.150780 2.316428 6.159327 3.361936 2.072205 45 H 3.497307 3.846043 6.772766 2.721192 2.044554 46 H 4.208507 4.651705 5.471308 2.630699 5.189937 47 H 3.463524 4.388895 6.572884 3.945793 5.962632 48 H 4.611340 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452528 6.445845 0.000000 9 N 9.194501 11.289916 7.632507 0.000000 10 C 1.321801 1.358184 5.749614 9.975792 0.000000 11 C 2.203544 1.322387 5.676586 11.356828 2.087248 12 C 2.434925 3.603324 3.376462 10.049166 3.473872 13 C 3.297992 4.422651 2.970480 10.011690 4.295825 14 C 4.612091 5.903664 2.477582 10.051329 5.733606 15 C 5.743629 6.945677 3.172186 10.364942 6.792623 16 C 4.717825 6.437463 1.305063 8.894104 5.991319 17 C 6.038617 8.044457 2.306736 7.760533 7.354311 18 C 5.252823 7.378636 1.378670 6.862468 6.560363 19 C 8.261198 10.413653 6.486659 1.163213 9.127003 20 C 5.643470 7.883075 2.462904 5.393122 6.869667 21 C 6.555444 8.807164 3.732664 4.832392 7.736387 22 C 7.280708 9.532504 4.877861 3.510305 8.355133 23 C 7.207129 9.422939 5.089863 2.592214 8.191070 24 C 6.385440 8.562406 4.252118 3.510837 7.373139 25 C 5.552340 7.754937 2.871216 4.833496 6.672434 26 C 4.023529 4.382582 4.427011 11.345337 4.659439 27 C 4.397589 4.502671 5.181882 11.508990 4.787747 28 C 5.483287 5.080317 6.531366 12.821912 5.635130 29 C 6.175898 5.530417 7.208053 13.915185 6.306067 30 C 5.916262 5.428607 6.690524 13.790188 6.208626 31 C 4.909046 4.873735 5.365996 12.571946 5.434547 32 H 2.101061 2.151172 6.370644 9.683537 1.081944 33 H 3.232408 2.149318 6.169874 12.299685 3.147119 34 H 3.262187 5.057370 1.907183 8.163211 4.410028 35 H 5.086769 6.131262 3.322081 10.947799 6.144496 36 H 6.908766 8.932609 3.350793 7.717429 8.207886 37 H 6.922250 9.125081 4.073561 5.635898 8.125651 38 H 8.110518 10.341346 5.835954 3.493214 9.152427 39 H 6.645835 8.713584 4.891956 3.494514 7.515443 40 H 5.142809 7.242409 2.525488 5.647371 6.241253 41 H 4.189023 4.576912 4.923685 10.699238 4.595906 42 H 7.123784 6.257284 8.281066 14.916149 7.131747 43 H 6.713197 6.094343 7.452678 14.704719 6.975842 44 H 3.262784 3.955138 4.085948 10.978858 4.118085 45 H 2.525231 4.187279 2.767061 9.223661 3.752608 46 H 5.647847 6.985367 2.990127 9.638223 6.683620 47 H 6.642789 7.932568 3.470419 10.546435 7.752839 48 H 6.086696 6.954835 4.179222 11.326931 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392943 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901108 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969533 2.522579 1.504342 2.481248 17 C 7.214558 4.789580 4.817719 3.915581 4.672527 18 C 6.681096 4.387807 4.270115 3.670763 4.346680 19 C 10.394353 8.972012 8.927985 8.919927 9.263370 20 C 7.400310 5.369022 5.282777 4.933533 5.478281 21 C 8.386949 6.411929 6.528327 6.146301 6.769048 22 C 9.269091 7.492034 7.594907 7.344598 7.885182 23 C 9.275464 7.683386 7.628970 7.543357 7.934267 24 C 8.393156 6.839657 6.597854 6.599027 6.872947 25 C 7.414662 5.641166 5.342644 5.237056 5.562514 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622773 3.664301 28 C 4.416430 4.729812 3.809707 4.770106 4.655263 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372075 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220234 6.637702 7.643415 33 H 1.081055 2.858694 3.601511 4.874298 5.925429 34 H 4.414283 2.665911 1.923666 2.470373 3.065773 35 H 4.906063 2.736168 2.168898 1.093365 2.154236 36 H 8.131701 5.747499 5.877011 4.951737 5.671649 37 H 8.625827 6.565005 6.820702 6.312899 7.046759 38 H 10.104203 8.352804 8.556467 8.275311 8.863552 39 H 8.646029 7.296799 6.938970 7.074717 7.214832 40 H 6.869243 5.155095 4.626997 4.613637 4.791269 41 H 4.047364 3.828738 2.726233 3.862666 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056705 43 H 5.013398 5.081065 4.701136 5.099707 5.346492 44 H 2.717143 1.091095 2.189656 2.811257 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091388 4.227343 2.788595 2.170439 1.092467 47 H 6.849721 4.710555 3.515003 2.171265 1.092978 48 H 5.882953 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740328 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028524 2.502843 3.717697 1.403233 22 C 5.979264 4.406285 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800909 24 C 5.545477 4.944588 3.764672 2.452417 2.425327 25 C 4.161934 3.764124 2.486913 3.718368 1.402650 26 C 3.865292 6.247910 5.756129 10.290408 6.763001 27 C 4.872032 7.236119 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903284 11.853597 8.745242 29 C 6.579276 8.992568 8.553383 12.907191 9.546559 30 C 5.875451 8.224463 7.967939 12.730872 9.097430 31 C 4.534347 6.862834 6.616154 11.491680 7.770012 32 H 6.777546 7.956502 7.074022 8.928385 7.173679 33 H 5.731544 7.623363 7.225608 11.307108 8.092885 34 H 2.423350 4.173126 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607634 2.940742 37 H 4.829015 2.741426 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883553 4.634032 2.675958 3.408618 40 H 3.784484 4.035289 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897544 42 H 7.643361 10.059198 9.629631 13.924169 10.616586 43 H 6.521826 8.787501 8.671946 13.627232 9.876280 44 H 3.379890 5.139707 5.008912 9.885333 6.130774 45 H 2.556638 3.927256 3.540254 8.132812 4.485818 46 H 2.766988 4.796134 4.187586 8.573788 5.083943 47 H 2.690420 4.482086 4.395356 9.435872 5.582051 48 H 3.436362 5.706843 5.403191 10.241519 6.526177 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790669 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036408 9.077353 9.031112 7.922380 6.712229 27 C 8.698129 9.605313 9.359043 8.136718 7.052720 28 C 10.081378 10.988532 10.717451 9.472941 8.413576 29 C 10.846748 11.853580 11.708558 10.518352 9.377553 30 C 10.332338 11.439327 11.457319 10.361667 9.131631 31 C 8.978990 10.109984 10.189790 9.146819 7.884945 32 H 7.949505 8.401467 8.133934 7.370423 6.859877 33 H 9.105810 10.072986 10.137818 9.239427 8.180831 34 H 5.103140 5.998770 5.846267 4.729808 3.535608 35 H 6.804426 8.074368 8.403189 7.546268 6.171282 36 H 2.932179 4.252793 5.275714 5.289013 4.291976 37 H 1.085009 2.132897 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247591 9.040146 8.662781 7.388689 6.406018 42 H 11.923812 12.919540 12.745441 11.534527 10.415725 43 H 11.065150 12.224337 12.325074 11.274972 10.012219 44 H 7.095293 8.254021 8.567307 7.791095 6.554726 45 H 5.426198 6.526820 6.825711 6.107281 4.917446 46 H 6.440689 7.428283 7.307531 6.150630 4.920057 47 H 6.779484 7.936282 8.091814 7.127138 5.814781 48 H 7.831951 8.934990 8.935010 7.822218 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616184 6.435989 7.197660 7.207278 33 H 3.174593 3.708350 4.122233 4.110012 3.623804 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302185 8.312431 9.600722 10.033393 9.220723 37 H 8.340742 9.143884 10.514508 11.166457 10.527557 38 H 10.055686 10.629314 12.014900 12.850685 12.390322 39 H 8.144512 8.173818 9.455319 10.592907 10.578225 40 H 5.893322 6.117154 7.455008 8.467665 8.313670 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653408 4.731917 5.436426 5.219753 47 H 4.007319 4.726404 5.637005 5.956926 5.402372 48 H 2.666398 3.192201 3.926323 4.232109 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041083 4.991162 0.000000 35 H 2.835414 7.123696 4.775367 3.474569 0.000000 36 H 7.861001 8.761241 8.544472 5.215894 5.207856 37 H 9.150481 8.404916 9.278535 5.631498 6.818176 38 H 11.044742 9.156586 10.911071 7.022261 8.942666 39 H 9.441043 7.424318 9.518266 5.019073 8.084058 40 H 7.126725 6.495439 7.597775 2.752017 5.630490 41 H 3.369655 5.280530 4.270734 3.172618 4.523839 42 H 3.390749 7.978837 4.877093 6.933498 6.066689 43 H 2.136509 7.995364 4.120217 6.556890 4.579169 44 H 2.813191 5.156272 2.673736 3.644924 2.556440 45 H 4.109455 4.603096 3.785200 2.558546 3.022967 46 H 4.246876 7.426929 6.270670 2.645815 3.063032 47 H 4.426061 8.601737 6.839894 3.874003 2.512153 48 H 3.062200 7.887416 5.749549 3.741667 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712186 2.456493 0.000000 39 H 6.302950 4.960194 4.306954 0.000000 40 H 4.764195 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804062 10.085872 7.324182 5.425689 42 H 11.096142 12.249505 13.922027 11.567467 9.485494 43 H 9.734765 11.177415 13.144245 11.543539 9.235658 44 H 6.030606 7.107281 9.061313 8.306202 6.113423 45 H 4.832632 5.528827 7.345114 6.678471 4.606620 46 H 5.807051 6.876294 8.453194 6.377336 4.041535 47 H 5.372192 6.964988 8.864979 7.545827 5.158493 48 H 6.702988 8.111925 9.924021 8.087225 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538670 0.000000 45 H 4.566521 7.201936 6.089804 1.771796 0.000000 46 H 3.494505 6.390533 6.054295 4.766688 4.410545 47 H 4.896097 6.869957 5.981328 4.904943 4.824720 48 H 3.557342 5.128176 4.538680 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662400244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000029 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000029 0.000000744 0.000000244 2 9 0.000000271 0.000001118 0.000000692 3 9 -0.000000480 0.000000350 -0.000000111 4 8 -0.000000153 -0.000000041 -0.000000120 5 7 0.000000552 0.000000019 0.000000212 6 7 0.000001032 -0.000000788 0.000000281 7 7 0.000000801 -0.000000597 0.000000482 8 7 -0.000000285 0.000000085 -0.000000108 9 7 -0.000000414 -0.000002050 -0.000001156 10 6 0.000000968 -0.000000676 0.000000171 11 6 0.000001229 0.000000026 0.000000379 12 6 0.000000310 0.000000032 0.000000426 13 6 0.000000058 0.000000333 0.000000091 14 6 -0.000000230 0.000000726 0.000000223 15 6 -0.000000582 0.000000777 -0.000000021 16 6 -0.000000016 0.000000479 -0.000000001 17 6 -0.000000022 0.000000261 0.000000148 18 6 -0.000000166 -0.000000069 -0.000000009 19 6 -0.000000329 -0.000001774 -0.000000940 20 6 -0.000000194 -0.000000506 -0.000000189 21 6 -0.000000013 -0.000000615 -0.000000361 22 6 -0.000000056 -0.000001048 -0.000000531 23 6 -0.000000414 -0.000001234 -0.000000785 24 6 -0.000000448 -0.000001167 -0.000000806 25 6 -0.000000396 -0.000000781 -0.000000525 26 6 -0.000000044 0.000000553 0.000000276 27 6 -0.000000218 0.000000368 -0.000000020 28 6 -0.000000219 0.000000479 0.000000139 29 6 -0.000000155 0.000000926 0.000000329 30 6 0.000000103 0.000001109 0.000000438 31 6 0.000000180 0.000000883 0.000000538 32 1 0.000000986 -0.000001150 0.000000085 33 1 0.000000917 0.000000132 0.000000673 34 1 -0.000000155 -0.000000157 -0.000000154 35 1 -0.000000058 0.000000914 0.000000396 36 1 0.000000083 0.000000282 0.000000150 37 1 0.000000147 -0.000000408 -0.000000130 38 1 0.000000056 -0.000001154 -0.000000502 39 1 -0.000000632 -0.000001368 -0.000000942 40 1 -0.000000545 -0.000000616 -0.000000613 41 1 -0.000000317 0.000000043 -0.000000200 42 1 -0.000000160 0.000001037 0.000000370 43 1 0.000000193 0.000001389 0.000000739 44 1 0.000000646 0.000000487 0.000000528 45 1 0.000000537 0.000000046 0.000000409 46 1 -0.000000832 0.000000536 -0.000000249 47 1 -0.000000812 0.000001053 0.000000003 48 1 -0.000000696 0.000001012 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000056 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= 2.68D-11 DEPred=-2.67D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.00235639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063650D-03 Quartic linear search produced a step of -0.76301. 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 3.28288 0.00000 0.00000 -0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 -0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 0.00000 2.55950 R4 2.54138 -0.00000 -0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 -0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 -0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 -0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 -0.00000 0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 -0.00000 0.00000 -0.00000 2.46621 R14 2.60531 0.00000 -0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 -0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 -0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 0.00000 2.95952 R22 2.88184 -0.00000 -0.00000 0.00000 -0.00000 2.88184 R23 2.89970 0.00000 -0.00000 0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 -0.00000 0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 -0.00000 0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 -0.00000 0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 0.00000 2.77683 R32 2.70042 0.00000 -0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 -0.00000 0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 0.00000 2.05037 R37 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 -0.00000 0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 0.00000 2.63802 R44 2.63954 -0.00000 -0.00000 0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 0.00000 2.61982 R48 2.62936 -0.00000 -0.00000 0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R51 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 A1 1.56434 0.00000 -0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 0.00000 1.85598 A3 1.91335 -0.00000 -0.00000 0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 -0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 -0.00000 0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 0.00000 -0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 0.00000 2.01020 A10 2.12149 -0.00000 -0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 -0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 0.00000 1.92851 A13 2.14612 -0.00000 -0.00000 0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 -0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 -0.00000 0.00000 1.96963 A16 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 -0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 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 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.727547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979463 6.699239 2 9 0 -1.993316 10.817169 2.790038 3 9 0 2.391334 9.345240 -0.041475 4 8 0 1.083781 8.428249 4.480559 5 7 0 1.110903 11.214544 5.090709 6 7 0 2.125534 10.941217 5.939045 7 7 0 2.681269 12.651165 4.565562 8 7 0 -0.489326 7.380103 6.492308 9 7 0 3.766280 4.199790 11.972324 10 6 0 3.039743 11.827505 5.584260 11 6 0 1.459754 12.231665 4.281611 12 6 0 -0.109696 10.439040 5.114166 13 6 0 -0.053192 9.196322 4.182571 14 6 0 -1.352526 8.344514 4.379678 15 6 0 -1.369742 7.119390 3.455922 16 6 0 -1.475307 7.895677 5.810243 17 6 0 -2.183650 7.277652 8.054296 18 6 0 -0.864030 7.030400 7.772165 19 6 0 2.981163 4.681840 11.262195 20 6 0 0.123639 6.433670 8.681928 21 6 0 -0.110573 6.362903 10.063666 22 6 0 0.820032 5.787051 10.912857 23 6 0 2.016331 5.273697 10.389928 24 6 0 2.265913 5.345674 9.012286 25 6 0 1.325489 5.920932 8.171944 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188358 9.284802 1.974631 28 6 0 1.303026 9.709457 0.659613 29 6 0 0.339175 10.493155 0.044167 30 6 0 -0.779364 10.860559 0.785698 31 6 0 -0.891911 10.436118 2.099973 32 1 0 3.997292 11.884489 6.084717 33 1 0 0.801778 12.632179 3.523102 34 1 0 0.898480 7.980576 5.330080 35 1 0 -2.210875 8.979441 4.143987 36 1 0 -2.733846 7.070004 8.960867 37 1 0 -1.020663 6.776298 10.485668 38 1 0 0.630852 5.739784 11.979826 39 1 0 3.190869 4.948650 8.607843 40 1 0 1.513989 5.969783 7.105383 41 1 0 1.960991 8.672033 2.421737 42 1 0 0.462296 10.806138 -0.986512 43 1 0 -1.565888 11.471808 0.357053 44 1 0 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6.346401 9.526117 4.977105 5.927566 18 C 2.543225 6.358970 8.775470 4.072177 5.347675 19 C 8.188863 11.582968 12.242065 7.976605 9.179397 20 C 3.982864 7.642704 9.471929 4.748865 6.060388 21 C 4.699271 8.734464 10.829024 6.071509 7.054128 22 C 6.073827 9.959779 11.624419 6.958445 7.964904 23 C 6.764674 10.225735 11.204118 6.763245 8.012189 24 C 6.297185 9.316365 9.898629 5.606805 7.152374 25 C 4.981852 7.997031 8.962264 4.468935 6.128816 26 C 5.267968 2.374883 3.627077 2.359820 3.018213 27 C 6.424969 3.624374 2.348508 2.650338 3.666040 28 C 7.595402 4.078187 1.344839 4.035987 4.683676 29 C 7.844068 3.617362 2.352956 4.949732 5.155924 30 C 6.931796 2.343703 3.610226 4.799942 4.715033 31 C 5.611426 1.354431 4.068847 3.688101 3.682623 32 H 8.006690 6.919643 6.823277 4.796609 3.125399 33 H 6.777010 3.412359 5.102633 4.320796 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249765 35 H 2.845822 2.292979 6.231552 3.357358 4.114143 36 H 2.448618 7.257324 10.605958 6.040883 6.851089 37 H 4.423458 8.746280 11.360543 6.574113 7.303916 38 H 6.770109 10.822120 12.673212 7.979473 8.812683 39 H 7.122448 9.755109 9.735501 5.794990 7.480503 40 H 4.926401 7.377028 7.952423 3.621993 5.632843 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125365 43 H 7.374189 2.555516 4.510069 5.769515 5.444162 44 H 4.150764 2.316429 6.159332 3.361936 2.072205 45 H 3.497306 3.846047 6.772764 2.721189 2.044555 46 H 4.208510 4.651709 5.471313 2.630698 5.189940 47 H 3.463531 4.388896 6.572884 3.945792 5.962633 48 H 4.611344 3.467520 4.882058 3.365631 5.263486 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452542 6.445860 0.000000 9 N 9.194528 11.289956 7.632506 0.000000 10 C 1.321801 1.358184 5.749632 9.975834 0.000000 11 C 2.203544 1.322387 5.676597 11.356855 2.087248 12 C 2.434926 3.603324 3.376462 10.049168 3.473873 13 C 3.297985 4.422658 2.970479 10.011690 4.295824 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743624 6.945684 3.172183 10.364936 6.792623 16 C 4.717834 6.437470 1.305063 8.894103 5.991328 17 C 6.038630 8.044459 2.306737 7.760531 7.354323 18 C 5.252839 7.378648 1.378670 6.862467 6.560380 19 C 8.261224 10.413691 6.486659 1.163213 9.127042 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555428 8.807143 3.732659 4.832393 7.736371 22 C 7.280698 9.532492 4.877857 3.510305 8.355127 23 C 7.207153 9.422972 5.089863 2.592214 8.191105 24 C 6.385501 8.562480 4.252122 3.510837 7.373216 25 C 5.552402 7.755009 2.871221 4.833496 6.672509 26 C 4.023512 4.382582 4.427011 11.345338 4.659427 27 C 4.397566 4.502678 5.181883 11.508992 4.787733 28 C 5.483262 5.080319 6.531367 12.821914 5.635110 29 C 6.175874 5.530409 7.208053 13.915187 6.306044 30 C 5.916242 5.428593 6.690523 13.790190 6.208604 31 C 4.909030 4.873723 5.365996 12.571947 5.434530 32 H 2.101061 2.151171 6.370664 9.683588 1.081944 33 H 3.232408 2.149318 6.169881 12.299708 3.147119 34 H 3.262192 5.057393 1.907183 8.163212 4.410043 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908782 8.932610 3.350793 7.717424 8.207900 37 H 6.922203 9.125021 4.073552 5.635899 8.125601 38 H 8.110488 10.341310 5.835949 3.493214 9.152397 39 H 6.645922 8.713694 4.891962 3.494513 7.515553 40 H 5.142907 7.242520 2.525497 5.647372 6.241366 41 H 4.189001 4.576929 4.923686 10.699241 4.595897 42 H 7.123759 6.257275 8.281065 14.916151 7.131722 43 H 6.713178 6.094323 7.452677 14.704720 6.975819 44 H 3.262787 3.955133 4.085941 10.978857 4.118085 45 H 2.525238 4.187278 2.767060 9.223658 3.752611 46 H 5.647843 6.985382 2.990122 9.638214 6.683624 47 H 6.642788 7.932574 3.470418 10.546430 7.752842 48 H 6.086686 6.954838 4.179219 11.326923 6.993681 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901116 3.918873 2.564170 1.534455 0.000000 16 C 5.454548 2.969531 2.522578 1.504342 2.481248 17 C 7.214553 4.789574 4.817717 3.915581 4.672530 18 C 6.681100 4.387803 4.270113 3.670762 4.346680 19 C 10.394378 8.972014 8.927986 8.919926 9.263365 20 C 7.400320 5.369019 5.282776 4.933532 5.478279 21 C 8.386922 6.411899 6.528310 6.146295 6.769052 22 C 9.269073 7.492011 7.594893 7.344594 7.885184 23 C 9.275485 7.683386 7.628970 7.543355 7.934262 24 C 8.393215 6.839682 6.597870 6.599030 6.872936 25 C 7.414720 5.641194 5.342661 5.237060 5.562503 26 C 3.319251 2.518466 1.525002 2.538022 2.997928 27 C 3.752309 3.588021 2.534615 3.622773 3.664302 28 C 4.416444 4.729812 3.809707 4.770106 4.655264 29 C 4.715299 5.090118 4.354551 5.125931 5.093404 30 C 4.372070 4.400201 3.851722 4.424443 4.634112 31 C 3.676121 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220232 6.637705 7.643414 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414304 2.665912 1.923667 2.470373 3.065770 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131694 5.747493 5.877009 4.951738 5.671652 37 H 8.625765 6.564951 6.820671 6.312888 7.046766 38 H 10.104163 8.352767 8.556445 8.275304 8.863557 39 H 8.646118 7.296842 6.938997 7.074723 7.214817 40 H 6.869338 5.155149 4.627033 4.613645 4.791249 41 H 4.047389 3.828738 2.726233 3.862667 3.817594 42 H 5.547988 6.138420 5.438442 6.176501 6.056706 43 H 5.013387 5.081065 4.701136 5.099706 5.346495 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732916 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710555 3.515002 2.171265 1.092978 48 H 5.882959 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610911 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028528 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800908 24 C 5.545478 4.944583 3.764671 2.452417 2.425327 25 C 4.161936 3.764118 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550269 10.519518 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579275 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224461 7.967937 12.730873 9.097429 31 C 4.534346 6.862831 6.616151 11.491681 7.770010 32 H 6.777558 7.956521 7.074045 8.928434 7.173710 33 H 5.731542 7.623349 7.225606 11.307129 8.092890 34 H 2.423351 4.173125 3.158015 7.099945 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607629 2.940740 37 H 4.829008 2.741436 2.729872 4.583051 2.163401 38 H 6.866407 5.069146 4.648093 2.675482 3.408060 39 H 6.187466 5.883547 4.634032 2.675958 3.408618 40 H 3.784488 4.035280 2.687839 4.592438 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897544 42 H 7.643360 10.059197 9.629629 13.924171 10.616585 43 H 6.521824 8.787498 8.671943 13.627232 9.876278 44 H 3.379881 5.139692 5.008900 9.885330 6.130766 45 H 2.556639 3.927252 3.540249 8.132809 4.485813 46 H 2.766987 4.796134 4.187583 8.573779 5.083938 47 H 2.690421 4.482091 4.395358 9.435868 5.582052 48 H 3.436362 5.706845 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036392 9.077340 9.031112 7.922395 6.712246 27 C 8.698115 9.605301 9.359045 8.136734 7.052738 28 C 10.081364 10.988520 10.717453 9.472957 8.413593 29 C 10.846733 11.853568 11.708559 10.518367 9.377569 30 C 10.332322 11.439314 11.457319 10.361681 9.131646 31 C 8.978974 10.109970 10.189789 9.146833 7.884960 32 H 7.949497 8.401468 8.133979 7.370511 6.859960 33 H 9.105777 10.072963 10.137834 9.239480 8.180882 34 H 5.103125 5.998759 5.846267 4.729823 3.535627 35 H 6.804420 8.074364 8.403189 7.546273 6.171287 36 H 2.932187 4.252797 5.275710 5.289003 4.291966 37 H 1.085009 2.132899 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247578 9.040135 8.662783 7.388707 6.406036 42 H 11.923797 12.919527 12.745442 11.534542 10.415740 43 H 11.065134 12.224323 12.325074 11.274985 10.012233 44 H 7.095258 8.253992 8.567302 7.791114 6.554746 45 H 5.426164 6.526792 6.825708 6.107303 4.917473 46 H 6.440692 7.428283 7.307523 6.150615 4.920040 47 H 6.779497 7.936292 8.091811 7.127122 5.814763 48 H 7.831952 8.934990 8.935004 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616163 6.435960 7.197629 7.207251 33 H 3.174615 3.708388 4.122272 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302184 8.312431 9.600722 10.033392 9.220721 37 H 8.340712 9.143857 10.514481 11.166429 10.527528 38 H 10.055665 10.629294 12.014880 12.850664 12.390301 39 H 8.144540 8.173847 9.455348 10.592934 10.578250 40 H 5.893356 6.117189 7.455040 8.467695 8.313698 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490917 5.717378 6.142570 5.438084 46 H 3.324185 3.653412 4.731922 5.436431 5.219758 47 H 4.007320 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192199 3.926322 4.232110 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041096 4.991185 0.000000 35 H 2.835413 7.123697 4.775361 3.474570 0.000000 36 H 7.860999 8.761262 8.544455 5.215894 5.207857 37 H 9.150451 8.404871 9.278468 5.631473 6.818164 38 H 11.044721 9.156562 10.911027 7.022243 8.942659 39 H 9.441068 7.424442 9.518349 5.019099 8.084066 40 H 7.126755 6.495560 7.597862 2.752061 5.630499 41 H 3.369655 5.280513 4.270777 3.172618 4.523838 42 H 3.390749 7.978803 4.877119 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156273 2.673725 3.644923 2.556436 45 H 4.109457 4.603101 3.785194 2.558544 3.022976 46 H 4.246881 7.426931 6.270692 2.645810 3.063032 47 H 4.426061 8.601740 6.839901 3.874001 2.512152 48 H 3.062202 7.887407 5.749563 3.741662 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712196 2.456495 0.000000 39 H 6.302938 4.960194 4.306954 0.000000 40 H 4.764180 4.301308 4.959136 2.472251 0.000000 41 H 8.207814 8.804037 10.085853 7.324213 5.425727 42 H 11.096142 12.249477 13.922007 11.567494 9.485523 43 H 9.734763 11.177385 13.144224 11.543564 9.235685 44 H 6.030592 7.107222 9.061271 8.306238 6.113468 45 H 4.832628 5.528768 7.345073 6.678509 4.606673 46 H 5.807051 6.876301 8.453198 6.377315 4.041507 47 H 5.372199 6.965012 8.864996 7.545802 5.158459 48 H 6.702991 8.111929 9.924023 8.087211 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494509 6.390538 6.054300 4.766686 4.410544 47 H 4.896097 6.869956 5.981327 4.904938 4.824724 48 H 3.557339 5.128177 4.538684 4.413866 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658584515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-360.chk" B after Tr= -0.000003 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000028 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000041 0.000000702 0.000000315 2 9 0.000000308 0.000001102 0.000000685 3 9 -0.000000465 0.000000344 -0.000000112 4 8 -0.000000109 -0.000000071 -0.000000102 5 7 0.000000620 -0.000000127 0.000000334 6 7 0.000000820 -0.000000602 0.000000287 7 7 0.000001015 -0.000000620 0.000000491 8 7 -0.000000216 0.000000035 -0.000000175 9 7 -0.000000396 -0.000002070 -0.000001138 10 6 0.000000979 -0.000000679 0.000000121 11 6 0.000001045 -0.000000060 0.000000404 12 6 0.000000451 0.000000115 0.000000356 13 6 -0.000000022 0.000000303 0.000000124 14 6 -0.000000166 0.000000690 0.000000204 15 6 -0.000000662 0.000000803 -0.000000021 16 6 -0.000000134 0.000000447 0.000000075 17 6 -0.000000050 0.000000336 0.000000151 18 6 -0.000000175 -0.000000062 -0.000000043 19 6 -0.000000489 -0.000001646 -0.000001080 20 6 -0.000000170 -0.000000474 -0.000000293 21 6 -0.000000053 -0.000000708 -0.000000283 22 6 -0.000000015 -0.000001064 -0.000000550 23 6 -0.000000262 -0.000001329 -0.000000731 24 6 -0.000000463 -0.000001170 -0.000000670 25 6 -0.000000348 -0.000000682 -0.000000541 26 6 -0.000000042 0.000000537 0.000000228 27 6 -0.000000205 0.000000338 -0.000000001 28 6 -0.000000258 0.000000521 0.000000078 29 6 -0.000000122 0.000000905 0.000000334 30 6 0.000000091 0.000001093 0.000000507 31 6 0.000000116 0.000000918 0.000000486 32 1 0.000000993 -0.000001153 0.000000095 33 1 0.000000907 0.000000185 0.000000631 34 1 -0.000000165 -0.000000124 -0.000000165 35 1 -0.000000021 0.000000959 0.000000407 36 1 0.000000041 0.000000309 0.000000144 37 1 0.000000130 -0.000000441 -0.000000121 38 1 0.000000029 -0.000001155 -0.000000515 39 1 -0.000000644 -0.000001345 -0.000000963 40 1 -0.000000529 -0.000000628 -0.000000601 41 1 -0.000000330 0.000000048 -0.000000180 42 1 -0.000000161 0.000001041 0.000000370 43 1 0.000000197 0.000001389 0.000000732 44 1 0.000000659 0.000000504 0.000000582 45 1 0.000000529 0.000000004 0.000000361 46 1 -0.000000807 0.000000541 -0.000000245 47 1 -0.000000794 0.000001047 -0.000000001 48 1 -0.000000698 0.000000998 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000031 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= -4.55D-12 DEPred=-2.73D-11 R= 1.67D-01 Trust test= 1.67D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.35857084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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-3.12900 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.754973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979477 6.699244 2 9 0 -1.993320 10.817162 2.790033 3 9 0 2.391339 9.345246 -0.041474 4 8 0 1.083782 8.428253 4.480560 5 7 0 1.110898 11.214546 5.090711 6 7 0 2.125522 10.941224 5.939057 7 7 0 2.681269 12.651163 4.565569 8 7 0 -0.489326 7.380100 6.492307 9 7 0 3.766278 4.199778 11.972318 10 6 0 3.039734 11.827510 5.584275 11 6 0 1.459757 12.231661 4.281609 12 6 0 -0.109701 10.439042 5.114162 13 6 0 -0.053193 9.196322 4.182570 14 6 0 -1.352525 8.344512 4.379677 15 6 0 -1.369739 7.119387 3.455922 16 6 0 -1.475306 7.895678 5.810242 17 6 0 -2.183644 7.277667 8.054301 18 6 0 -0.864027 7.030405 7.772167 19 6 0 2.981163 4.681831 11.262190 20 6 0 0.123641 6.433672 8.681928 21 6 0 -0.110567 6.362908 10.063666 22 6 0 0.820037 5.787053 10.912856 23 6 0 2.016332 5.273692 10.389924 24 6 0 2.265911 5.345665 9.012282 25 6 0 1.325487 5.920927 8.171941 26 6 0 0.071828 9.645958 2.730734 27 6 0 1.188360 9.284804 1.974631 28 6 0 1.303028 9.709458 0.659613 29 6 0 0.339176 10.493154 0.044165 30 6 0 -0.779366 10.860554 0.785694 31 6 0 -0.891913 10.436114 2.099969 32 1 0 3.997278 11.884497 6.084740 33 1 0 0.801788 12.632170 3.523091 34 1 0 0.898480 7.980578 5.330080 35 1 0 -2.210876 8.979438 4.143986 36 1 0 -2.733838 7.070028 8.960875 37 1 0 -1.020654 6.776308 10.485671 38 1 0 0.630859 5.739789 11.979826 39 1 0 3.190863 4.948634 8.607837 40 1 0 1.513984 5.969775 7.105380 41 1 0 1.960994 8.672038 2.421738 42 1 0 0.462297 10.806136 -0.986514 43 1 0 -1.565891 11.471800 0.357048 44 1 0 -0.941708 11.087866 4.836169 45 1 0 -0.251747 10.115179 6.146550 46 1 0 -0.490038 6.497022 3.635563 47 1 0 -2.265118 6.519461 3.637550 48 1 0 -1.371467 7.427373 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927421 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447007 3.884225 5.610092 2.852446 0.000000 6 N 5.938696 5.186194 6.195527 3.086658 1.350503 7 N 7.633018 5.326149 5.677850 4.515768 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384992 9 N 9.349223 12.699492 13.141442 9.011228 10.179122 10 C 7.218939 5.844675 6.183130 4.074173 2.083204 11 C 6.596115 4.018625 5.280936 3.827121 1.345686 12 C 4.088692 3.015389 5.833710 2.422628 1.446312 13 C 4.036801 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808648 5.597494 2.963576 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268613 17 C 1.714637 6.346397 9.526117 4.977102 5.927553 18 C 2.543225 6.358969 8.775470 4.072176 5.347670 19 C 8.188863 11.582970 12.242064 7.976606 9.179401 20 C 3.982864 7.642705 9.471929 4.748865 6.060385 21 C 4.699271 8.734465 10.829023 6.071507 7.054123 22 C 6.073827 9.959781 11.624417 6.958444 7.964902 23 C 6.764674 10.225738 11.204117 6.763246 8.012192 24 C 6.297185 9.316368 9.898630 5.606807 7.152380 25 C 4.981852 7.997033 8.962264 4.468938 6.128820 26 C 5.267965 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650339 3.666041 28 C 7.595401 4.078187 1.344839 4.035987 4.683678 29 C 7.844066 3.617362 2.352956 4.949732 5.155927 30 C 6.931794 2.343703 3.610226 4.799942 4.715038 31 C 5.611422 1.354431 4.068847 3.688101 3.682628 32 H 8.006670 6.919651 6.823293 4.796611 3.125399 33 H 6.777004 3.412368 5.102614 4.320785 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249764 35 H 2.845820 2.292978 6.231554 3.357358 4.114144 36 H 2.448618 7.257319 10.605958 6.040880 6.851073 37 H 4.423458 8.746280 11.360542 6.574111 7.303907 38 H 6.770110 10.822122 12.673210 7.979472 8.812679 39 H 7.122448 9.755112 9.735502 5.794993 7.480513 40 H 4.926401 7.377029 7.952425 3.621998 5.632850 41 H 6.561007 4.513734 2.589559 2.251151 3.782912 42 H 8.877528 4.504718 2.597788 5.994119 6.125369 43 H 7.374186 2.555516 4.510069 5.769515 5.444167 44 H 4.150756 2.316428 6.159328 3.361936 2.072205 45 H 3.497289 3.846045 6.772764 2.721191 2.044555 46 H 4.208517 4.651708 5.471317 2.630700 5.189940 47 H 3.463541 4.388894 6.572888 3.945793 5.962632 48 H 4.611349 3.467518 4.882062 3.365633 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452540 6.445858 0.000000 9 N 9.194532 11.289955 7.632506 0.000000 10 C 1.321801 1.358184 5.749629 9.975834 0.000000 11 C 2.203544 1.322387 5.676597 11.356857 2.087248 12 C 2.434926 3.603325 3.376466 10.049176 3.473873 13 C 3.297989 4.422657 2.970481 10.011693 4.295826 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743627 6.945684 3.172181 10.364931 6.792626 16 C 4.717828 6.437465 1.305062 8.894102 5.991323 17 C 6.038611 8.044444 2.306737 7.760531 7.354303 18 C 5.252828 7.378639 1.378670 6.862467 6.560369 19 C 8.261226 10.413689 6.486658 1.163213 9.127041 20 C 5.643482 7.883087 2.462904 5.393121 6.869682 21 C 6.555416 8.807132 3.732660 4.832392 7.736357 22 C 7.280690 9.532484 4.877857 3.510305 8.355115 23 C 7.207153 9.422969 5.089862 2.592214 8.191102 24 C 6.385507 8.562481 4.252121 3.510836 7.373218 25 C 5.552406 7.755008 2.871220 4.833496 6.672509 26 C 4.023520 4.382585 4.427012 11.345340 4.659435 27 C 4.397576 4.502678 5.181884 11.508992 4.787741 28 C 5.483273 5.080321 6.531367 12.821914 5.635121 29 C 6.175885 5.530415 7.208054 13.915187 6.306056 30 C 5.916252 5.428602 6.690524 13.790191 6.208615 31 C 4.909038 4.873731 5.365997 12.571949 5.434540 32 H 2.101061 2.151171 6.370660 9.683586 1.081944 33 H 3.232408 2.149318 6.169882 12.299710 3.147119 34 H 3.262193 5.057388 1.907184 8.163213 4.410041 35 H 5.086770 6.131262 3.322082 10.947799 6.144497 36 H 6.908757 8.932591 3.350793 7.717425 8.207875 37 H 6.922185 9.125007 4.073553 5.635898 8.125581 38 H 8.110476 10.341300 5.835949 3.493214 9.152382 39 H 6.645936 8.713700 4.891961 3.494513 7.515563 40 H 5.142917 7.242523 2.525495 5.647372 6.241373 41 H 4.189010 4.576925 4.923687 10.699240 4.595902 42 H 7.123770 6.257282 8.281066 14.916152 7.131735 43 H 6.713187 6.094335 7.452678 14.704722 6.975831 44 H 3.262786 3.955134 4.085948 10.978867 4.118084 45 H 2.525235 4.187278 2.767065 9.223670 3.752610 46 H 5.647846 6.985381 2.990119 9.638208 6.683627 47 H 6.642789 7.932574 3.470414 10.546423 7.752843 48 H 6.086691 6.954840 4.179217 11.326918 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392950 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901115 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969529 2.522578 1.504342 2.481249 17 C 7.214543 4.789566 4.817713 3.915581 4.672535 18 C 6.681095 4.387801 4.270112 3.670762 4.346680 19 C 10.394379 8.972021 8.927988 8.919925 9.263360 20 C 7.400317 5.369021 5.282777 4.933532 5.478277 21 C 8.386917 6.411900 6.528310 6.146296 6.769051 22 C 9.269070 7.492014 7.594893 7.344594 7.885182 23 C 9.275485 7.683393 7.628972 7.543355 7.934258 24 C 8.393218 6.839690 6.597873 6.599030 6.872931 25 C 7.414721 5.641201 5.342664 5.237059 5.562498 26 C 3.319250 2.518465 1.525002 2.538023 2.997929 27 C 3.752303 3.588020 2.534615 3.622774 3.664304 28 C 4.416439 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372074 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220235 6.637705 7.643418 33 H 1.081055 2.858694 3.601521 4.874301 5.925438 34 H 4.414298 2.665914 1.923667 2.470372 3.065769 35 H 4.906062 2.736169 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877005 4.951738 5.671658 37 H 8.625758 6.564949 6.820670 6.312889 7.046767 38 H 10.104158 8.352769 8.556445 8.275304 8.863555 39 H 8.646124 7.296853 6.939001 7.074722 7.214810 40 H 6.869341 5.155158 4.627037 4.613644 4.791243 41 H 4.047379 3.828738 2.726234 3.862669 3.817597 42 H 5.547988 6.138419 5.438442 6.176502 6.056708 43 H 5.013394 5.081065 4.701135 5.099706 5.346494 44 H 2.717138 1.091095 2.189655 2.811254 4.223401 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091401 4.227344 2.788596 2.170440 1.092467 47 H 6.849725 4.710554 3.515003 2.171264 1.092978 48 H 5.882959 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028528 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944583 3.764671 2.452416 2.425327 25 C 4.161935 3.764119 2.486913 3.718367 1.402650 26 C 3.865292 6.247906 5.756127 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519518 7.365488 28 C 6.126820 8.529473 7.903283 11.853599 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224459 7.967937 12.730874 9.097429 31 C 4.534345 6.862829 6.616151 11.491683 7.770011 32 H 6.777551 7.956497 7.074030 8.928431 7.173698 33 H 5.731542 7.623343 7.225604 11.307131 8.092889 34 H 2.423350 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607630 2.940740 37 H 4.829009 2.741435 2.729872 4.583050 2.163401 38 H 6.866407 5.069147 4.648093 2.675481 3.408060 39 H 6.187465 5.883547 4.634031 2.675958 3.408617 40 H 3.784486 4.035281 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752748 6.897545 42 H 7.643361 10.059196 9.629629 13.924171 10.616586 43 H 6.521824 8.787495 8.671943 13.627234 9.876279 44 H 3.379883 5.139688 5.008903 9.885340 6.130771 45 H 2.556635 3.927240 3.540247 8.132819 4.485817 46 H 2.766988 4.796140 4.187584 8.573773 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036392 9.077340 9.031114 7.922397 6.712247 27 C 8.698114 9.605300 9.359045 8.136736 7.052739 28 C 10.081363 10.988519 10.717453 9.472958 8.413594 29 C 10.846733 11.853567 11.708559 10.518368 9.377570 30 C 10.332323 11.439315 11.457321 10.361683 9.131647 31 C 8.978974 10.109971 10.189791 9.146835 7.884962 32 H 7.949478 8.401452 8.133972 7.370513 6.859959 33 H 9.105776 10.072963 10.137836 9.239482 8.180883 34 H 5.103124 5.998758 5.846268 4.729825 3.535629 35 H 6.804421 8.074365 8.403189 7.546273 6.171287 36 H 2.932187 4.252797 5.275710 5.289004 4.291966 37 H 1.085009 2.132899 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247577 9.040133 8.662783 7.388708 6.406038 42 H 11.923797 12.919527 12.745442 11.534543 10.415741 43 H 11.065134 12.224324 12.325075 11.274987 10.012234 44 H 7.095263 8.253999 8.567311 7.791124 6.554755 45 H 5.426166 6.526797 6.825717 6.107315 4.917482 46 H 6.440691 7.428281 7.307518 6.150609 4.920035 47 H 6.779496 7.936289 8.091805 7.127115 5.814756 48 H 7.831952 8.934988 8.935000 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627572 5.616175 6.435975 7.197645 7.207265 33 H 3.174607 3.708372 4.122256 4.110028 3.623812 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340711 9.143856 10.514480 11.166428 10.527528 38 H 10.055664 10.629293 12.014879 12.850663 12.390301 39 H 8.144543 8.173849 9.455349 10.592936 10.578253 40 H 5.893358 6.117192 7.455042 8.467697 8.313700 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995763 4.060095 45 H 3.463043 4.490917 5.717378 6.142569 5.438082 46 H 3.324185 3.653415 4.731925 5.436433 5.219758 47 H 4.007320 4.726407 5.637008 5.956928 5.402373 48 H 2.666399 3.192203 3.926326 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471507 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041095 4.991178 0.000000 35 H 2.835413 7.123698 4.775364 3.474570 0.000000 36 H 7.860996 8.761233 8.544447 5.215891 5.207856 37 H 9.150450 8.404846 9.278466 5.631471 6.818166 38 H 11.044721 9.156541 10.911026 7.022242 8.942660 39 H 9.441071 7.424454 9.518352 5.019103 8.084066 40 H 7.126757 6.495567 7.597863 2.752066 5.630498 41 H 3.369655 5.280523 4.270759 3.172618 4.523840 42 H 3.390749 7.978821 4.877109 6.933497 6.066688 43 H 2.136509 7.995351 4.120218 6.556890 4.579167 44 H 2.813192 5.156272 2.673729 3.644925 2.556438 45 H 4.109456 4.603099 3.785196 2.558548 3.022971 46 H 4.246880 7.426934 6.270686 2.645810 3.063032 47 H 4.426061 8.601741 6.839899 3.874000 2.512152 48 H 3.062202 7.887413 5.749560 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712196 2.456495 0.000000 39 H 6.302938 4.960194 4.306954 0.000000 40 H 4.764180 4.301308 4.959136 2.472251 0.000000 41 H 8.207814 8.804035 10.085851 7.324215 5.425730 42 H 11.096140 12.249477 13.922006 11.567496 9.485525 43 H 9.734760 11.177385 13.144224 11.543566 9.235686 44 H 6.030585 7.107225 9.061277 8.306250 6.113477 45 H 4.832613 5.528766 7.345076 6.678524 4.606684 46 H 5.807058 6.876302 8.453197 6.377307 4.041500 47 H 5.372208 6.965014 8.864995 7.545792 5.158450 48 H 6.702996 8.111930 9.924022 8.087204 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494513 6.390540 6.054299 4.766687 4.410544 47 H 4.896101 6.869959 5.981327 4.904939 4.824721 48 H 3.557343 5.128179 4.538683 4.413866 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659620575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000005 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000689 0.000000339 2 9 0.000000332 0.000001110 0.000000652 3 9 -0.000000438 0.000000316 -0.000000138 4 8 -0.000000172 -0.000000025 -0.000000146 5 7 0.000000660 -0.000000284 0.000000463 6 7 0.000000728 -0.000000595 0.000000168 7 7 0.000001181 -0.000000564 0.000000500 8 7 -0.000000121 0.000000101 -0.000000165 9 7 -0.000000377 -0.000002086 -0.000001117 10 6 0.000000943 -0.000000688 0.000000072 11 6 0.000000874 -0.000000093 0.000000471 12 6 0.000000512 0.000000228 0.000000314 13 6 0.000000062 0.000000335 0.000000183 14 6 -0.000000196 0.000000565 0.000000211 15 6 -0.000000673 0.000000856 -0.000000019 16 6 -0.000000246 0.000000542 0.000000133 17 6 -0.000000073 0.000000330 0.000000047 18 6 -0.000000179 -0.000000083 -0.000000021 19 6 -0.000000553 -0.000001595 -0.000001157 20 6 -0.000000172 -0.000000473 -0.000000362 21 6 -0.000000037 -0.000000663 -0.000000211 22 6 0.000000039 -0.000001110 -0.000000562 23 6 -0.000000243 -0.000001342 -0.000000662 24 6 -0.000000472 -0.000001144 -0.000000625 25 6 -0.000000327 -0.000000762 -0.000000589 26 6 0.000000014 0.000000522 0.000000192 27 6 -0.000000251 0.000000335 0.000000053 28 6 -0.000000291 0.000000550 0.000000070 29 6 -0.000000094 0.000000891 0.000000317 30 6 0.000000055 0.000001107 0.000000575 31 6 0.000000121 0.000000909 0.000000463 32 1 0.000001019 -0.000001173 0.000000094 33 1 0.000000902 0.000000213 0.000000621 34 1 -0.000000168 -0.000000147 -0.000000146 35 1 -0.000000013 0.000000946 0.000000403 36 1 0.000000013 0.000000266 0.000000139 37 1 0.000000120 -0.000000462 -0.000000131 38 1 0.000000006 -0.000001163 -0.000000535 39 1 -0.000000639 -0.000001317 -0.000000970 40 1 -0.000000523 -0.000000605 -0.000000581 41 1 -0.000000352 0.000000039 -0.000000173 42 1 -0.000000159 0.000001042 0.000000359 43 1 0.000000196 0.000001400 0.000000725 44 1 0.000000659 0.000000437 0.000000640 45 1 0.000000555 0.000000089 0.000000326 46 1 -0.000000793 0.000000539 -0.000000233 47 1 -0.000000789 0.000001032 -0.000000018 48 1 -0.000000694 0.000000984 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 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 0.000000238 RMS 0.000000036 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= 4.55D-12 DEPred=-2.75D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.01450469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 -0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 -0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11248 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00001 -0.00001 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00001 -0.00001 -0.82086 D7 -2.92008 0.00000 0.00000 -0.00001 -0.00001 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58235 0.00000 0.00000 0.00001 0.00001 2.58236 D16 0.54388 0.00000 0.00000 0.00001 0.00001 0.54389 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00000 0.00000 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.242724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979457 6.699236 2 9 0 -1.993314 10.817174 2.790042 3 9 0 2.391329 9.345239 -0.041479 4 8 0 1.083779 8.428243 4.480555 5 7 0 1.110907 11.214537 5.090712 6 7 0 2.125539 10.941204 5.939045 7 7 0 2.681277 12.651153 4.565566 8 7 0 -0.489328 7.380101 6.492306 9 7 0 3.766285 4.199810 11.972329 10 6 0 3.039750 11.827490 5.584261 11 6 0 1.459760 12.231659 4.281616 12 6 0 -0.109694 10.439035 5.114167 13 6 0 -0.053193 9.196318 4.182570 14 6 0 -1.352528 8.344513 4.379676 15 6 0 -1.369748 7.119391 3.455918 16 6 0 -1.475310 7.895674 5.810240 17 6 0 -2.183652 7.277648 8.054293 18 6 0 -0.864032 7.030398 7.772164 19 6 0 2.981167 4.681856 11.262198 20 6 0 0.123638 6.433671 8.681927 21 6 0 -0.110579 6.362894 10.063664 22 6 0 0.820028 5.787048 10.912856 23 6 0 2.016334 5.273708 10.389930 24 6 0 2.265921 5.345693 9.012290 25 6 0 1.325495 5.920946 8.171946 26 6 0 0.071827 9.645959 2.730735 27 6 0 1.188355 9.284800 1.974628 28 6 0 1.303023 9.709457 0.659611 29 6 0 0.339174 10.493160 0.044168 30 6 0 -0.779364 10.860566 0.785701 31 6 0 -0.891911 10.436122 2.099975 32 1 0 3.997300 11.884469 6.084716 33 1 0 0.801784 12.632176 3.523109 34 1 0 0.898479 7.980571 5.330076 35 1 0 -2.210876 8.979443 4.143988 36 1 0 -2.733849 7.070001 8.960864 37 1 0 -1.020675 6.776279 10.485664 38 1 0 0.630843 5.739774 11.979824 39 1 0 3.190882 4.948679 8.607848 40 1 0 1.513999 5.969803 7.105386 41 1 0 1.960986 8.672028 2.421732 42 1 0 0.462294 10.806145 -0.986510 43 1 0 -1.565887 11.471818 0.357058 44 1 0 -0.941701 11.087862 4.836181 45 1 0 -0.251735 10.115169 6.146554 46 1 0 -0.490047 6.497023 3.635554 47 1 0 -2.265127 6.519466 3.637545 48 1 0 -1.371477 7.427380 2.407520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639020 4.246566 4.795764 0.000000 5 N 5.447023 3.884220 5.610093 2.852448 0.000000 6 N 5.938718 5.186189 6.195516 3.086654 1.350503 7 N 7.633035 5.326139 5.677852 4.515772 2.192192 8 N 2.556052 5.270882 7.406099 2.760509 4.384987 9 N 9.349223 12.699483 13.141443 9.011224 10.179100 10 C 7.218960 5.844667 6.183120 4.074171 2.083204 11 C 6.596128 4.018616 5.280946 3.827128 1.345687 12 C 4.088705 3.015389 5.833712 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008587 5.879161 2.439832 3.848522 15 C 3.715536 3.808652 5.597489 2.963574 5.059291 16 C 1.737227 4.233803 7.162035 2.932683 4.268616 17 C 1.714636 6.346401 9.526117 4.977106 5.927565 18 C 2.543225 6.358969 8.775470 4.072178 5.347671 19 C 8.188863 11.582962 12.242066 7.976602 9.179381 20 C 3.982864 7.642702 9.471930 4.748865 6.060379 21 C 4.699270 8.734464 10.829027 6.071512 7.054127 22 C 6.073826 9.959778 11.624422 6.958447 7.964899 23 C 6.764675 10.225731 11.204119 6.763244 8.012175 24 C 6.297186 9.316360 9.898628 5.606800 7.152354 25 C 4.981853 7.997026 8.962262 4.468930 6.128797 26 C 5.267969 2.374883 3.627077 2.359820 3.018214 27 C 6.424969 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683677 29 C 7.844068 3.617362 2.352956 4.949732 5.155925 30 C 6.931797 2.343703 3.610226 4.799942 4.715033 31 C 5.611427 1.354431 4.068847 3.688101 3.682624 32 H 8.006693 6.919642 6.823276 4.796607 3.125399 33 H 6.777013 3.412359 5.102636 4.320796 2.136033 34 H 4.099369 4.781272 5.739732 0.977974 3.249763 35 H 2.845822 2.292980 6.231551 3.357358 4.114143 36 H 2.448618 7.257323 10.605958 6.040884 6.851088 37 H 4.423457 8.746283 11.360549 6.574120 7.303923 38 H 6.770108 10.822120 12.673217 7.979477 8.812681 39 H 7.122449 9.755101 9.735497 5.794981 7.480476 40 H 4.926403 7.377021 7.952418 3.621982 5.632817 41 H 6.561007 4.513734 2.589559 2.251149 3.782915 42 H 8.877530 4.504718 2.597788 5.994118 6.125366 43 H 7.374190 2.555516 4.510069 5.769515 5.444162 44 H 4.150766 2.316430 6.159334 3.361936 2.072205 45 H 3.497308 3.846048 6.772764 2.721189 2.044555 46 H 4.208509 4.651710 5.471311 2.630697 5.189940 47 H 3.463528 4.388899 6.572883 3.945791 5.962633 48 H 4.611342 3.467522 4.882058 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445855 0.000000 9 N 9.194506 11.289933 7.632506 0.000000 10 C 1.321801 1.358184 5.749627 9.975809 0.000000 11 C 2.203544 1.322387 5.676593 11.356836 2.087248 12 C 2.434926 3.603324 3.376457 10.049155 3.473873 13 C 3.297985 4.422657 2.970478 10.011686 4.295823 14 C 4.612092 5.903668 2.477581 10.051327 5.733608 15 C 5.743624 6.945683 3.172186 10.364943 6.792622 16 C 4.717834 6.437469 1.305063 8.894103 5.991328 17 C 6.038629 8.044458 2.306737 7.760531 7.354322 18 C 5.252834 7.378643 1.378670 6.862467 6.560376 19 C 8.261204 10.413670 6.486658 1.163213 9.127020 20 C 5.643479 7.883085 2.462904 5.393121 6.869682 21 C 6.555427 8.807141 3.732661 4.832392 7.736371 22 C 7.280692 9.532486 4.877858 3.510305 8.355121 23 C 7.207136 9.422954 5.089863 2.592214 8.191087 24 C 6.385475 8.562455 4.252121 3.510836 7.373187 25 C 5.552378 7.754986 2.871221 4.833495 6.672484 26 C 4.023512 4.382582 4.427011 11.345335 4.659427 27 C 4.397567 4.502678 5.181883 11.508990 4.787733 28 C 5.483262 5.080319 6.531367 12.821913 5.635110 29 C 6.175874 5.530408 7.208053 13.915185 6.306043 30 C 5.916242 5.428592 6.690523 13.790186 6.208603 31 C 4.909030 4.873723 5.365995 12.571943 5.434530 32 H 2.101061 2.151171 6.370659 9.683560 1.081944 33 H 3.232408 2.149318 6.169878 12.299690 3.147119 34 H 3.262188 5.057389 1.907184 8.163209 4.410039 35 H 5.086771 6.131260 3.322081 10.947798 6.144496 36 H 6.908781 8.932609 3.350793 7.717425 8.207899 37 H 6.922211 9.125030 4.073554 5.635898 8.125610 38 H 8.110487 10.341309 5.835950 3.493214 9.152396 39 H 6.645888 8.713660 4.891961 3.494513 7.515515 40 H 5.142875 7.242490 2.525496 5.647371 6.241333 41 H 4.189002 4.576930 4.923686 10.699240 4.595897 42 H 7.123759 6.257274 8.281066 14.916150 7.131721 43 H 6.713178 6.094322 7.452677 14.704716 6.975818 44 H 3.262787 3.955134 4.085937 10.978843 4.118085 45 H 2.525238 4.187278 2.767054 9.223644 3.752611 46 H 5.647841 6.985380 2.990127 9.638224 6.683622 47 H 6.642787 7.932573 3.470420 10.546439 7.752841 48 H 6.086686 6.954838 4.179222 11.326931 6.993681 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564170 1.534455 0.000000 16 C 5.454547 2.969530 2.522579 1.504342 2.481249 17 C 7.214552 4.789573 4.817717 3.915581 4.672530 18 C 6.681096 4.387799 4.270112 3.670762 4.346682 19 C 10.394360 8.972002 8.927981 8.919926 9.263372 20 C 7.400312 5.369012 5.282774 4.933532 5.478283 21 C 8.386920 6.411898 6.528311 6.146297 6.769055 22 C 9.269068 7.492006 7.594893 7.344594 7.885188 23 C 9.275470 7.683376 7.628967 7.543356 7.934269 24 C 8.393194 6.839667 6.597864 6.599031 6.872944 25 C 7.414701 5.641179 5.342655 5.237059 5.562511 26 C 3.319252 2.518466 1.525002 2.538023 2.997929 27 C 3.752310 3.588021 2.534615 3.622773 3.664301 28 C 4.416445 4.729812 3.809707 4.770106 4.655264 29 C 4.715300 5.090118 4.354551 5.125931 5.093404 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564715 3.127944 3.614915 32 H 3.132222 4.460789 5.220230 6.637704 7.643413 33 H 1.081055 2.858693 3.601526 4.874303 5.925443 34 H 4.414301 2.665910 1.923667 2.470374 3.065772 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131693 5.747491 5.877009 4.951738 5.671653 37 H 8.625772 6.564956 6.820676 6.312890 7.046767 38 H 10.104161 8.352765 8.556446 8.275305 8.863559 39 H 8.646090 7.296823 6.938988 7.074723 7.214827 40 H 6.869313 5.155130 4.627024 4.613645 4.791260 41 H 4.047390 3.828739 2.726233 3.862666 3.817592 42 H 5.547988 6.138420 5.438442 6.176501 6.056707 43 H 5.013387 5.081065 4.701136 5.099707 5.346496 44 H 2.717136 1.091095 2.189656 2.811252 4.223401 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091403 4.227342 2.788595 2.170440 1.092467 47 H 6.849726 4.710555 3.515003 2.171265 1.092978 48 H 5.882961 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699258 0.000000 20 C 3.597314 2.535708 1.469437 4.229908 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545479 4.944584 3.764671 2.452416 2.425327 25 C 4.161936 3.764120 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756127 10.290405 6.763000 27 C 4.872032 7.236118 6.550270 10.519516 7.365488 28 C 6.126820 8.529473 7.903283 11.853599 8.745243 29 C 6.579276 8.992567 8.553382 12.907191 9.546559 30 C 5.875450 8.224461 7.967937 12.730870 9.097428 31 C 4.534346 6.862831 6.616151 11.491677 7.770009 32 H 6.777557 7.956520 7.074040 8.928409 7.173699 33 H 5.731542 7.623348 7.225603 11.307113 8.092883 34 H 2.423353 4.173127 3.158016 7.099942 3.772026 35 H 2.119436 4.264661 4.333177 9.802830 5.702964 36 H 3.491717 1.080604 2.216031 6.607630 2.940741 37 H 4.829009 2.741433 2.729872 4.583050 2.163401 38 H 6.866407 5.069145 4.648093 2.675481 3.408060 39 H 6.187466 5.883548 4.634032 2.675957 3.408617 40 H 3.784488 4.035283 2.687840 4.592437 2.152616 41 H 4.888030 7.130783 6.269194 9.752747 6.897545 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671943 13.627228 9.876277 44 H 3.379880 5.139690 5.008896 9.885317 6.130758 45 H 2.556638 3.927250 3.540244 8.132795 4.485805 46 H 2.766988 4.796136 4.187587 8.573789 5.083945 47 H 2.690421 4.482091 4.395360 9.435876 5.582056 48 H 3.436362 5.706846 5.403193 10.241520 6.526178 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036394 9.077341 9.031110 7.922391 6.712241 27 C 8.698118 9.605303 9.359044 8.136731 7.052734 28 C 10.081367 10.988522 10.717452 9.472954 8.413590 29 C 10.846735 11.853569 11.708558 10.518364 9.377566 30 C 10.332324 11.439314 11.457317 10.361677 9.131642 31 C 8.978975 10.109970 10.189787 9.146828 7.884956 32 H 7.949496 8.401461 8.133957 7.370479 6.859933 33 H 9.105776 10.072958 10.137821 9.239461 8.180866 34 H 5.103129 5.998761 5.846266 4.729818 3.535621 35 H 6.804420 8.074364 8.403188 7.546272 6.171286 36 H 2.932185 4.252797 5.275711 5.289006 4.291968 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247581 9.040138 8.662783 7.388704 6.406033 42 H 11.923800 12.919529 12.745441 11.534540 10.415738 43 H 11.065135 12.224323 12.325071 11.274981 10.012229 44 H 7.095256 8.253987 8.567291 7.791099 6.554733 45 H 5.426162 6.526786 6.825695 6.107285 4.917455 46 H 6.440697 7.428290 7.307533 6.150627 4.920051 47 H 6.779498 7.936295 8.091818 7.127133 5.814773 48 H 7.831955 8.934994 8.935011 7.822216 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627562 5.616162 6.435959 7.197628 7.207250 33 H 3.174616 3.708390 4.122274 4.110039 3.623815 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044024 5.002128 5.059903 4.106816 36 H 7.302184 8.312431 9.600722 10.033392 9.220721 37 H 8.340717 9.143863 10.514487 11.166434 10.527532 38 H 10.055667 10.629297 12.014884 12.850666 12.390302 39 H 8.144533 8.173841 9.455343 10.592929 10.578244 40 H 5.893348 6.117183 7.455035 8.467690 8.313693 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745766 3.997081 4.937866 4.995768 4.060100 45 H 3.463044 4.490917 5.717379 6.142570 5.438084 46 H 3.324184 3.653410 4.731920 5.436430 5.219758 47 H 4.007320 4.726404 5.637005 5.956927 5.402375 48 H 2.666399 3.192200 3.926323 4.232111 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434950 5.041091 4.991184 0.000000 35 H 2.835413 7.123697 4.775361 3.474571 0.000000 36 H 7.860999 8.761261 8.544453 5.215895 5.207856 37 H 9.150455 8.404881 9.278474 5.631479 6.818165 38 H 11.044721 9.156561 10.911025 7.022246 8.942659 39 H 9.441062 7.424399 9.518324 5.019091 8.084065 40 H 7.126748 6.495524 7.597840 2.752050 5.630498 41 H 3.369655 5.280512 4.270779 3.172617 4.523837 42 H 3.390749 7.978802 4.877120 6.933498 6.066687 43 H 2.136509 7.995335 4.120215 6.556890 4.579168 44 H 2.813195 5.156273 2.673725 3.644922 2.556436 45 H 4.109457 4.603101 3.785194 2.558542 3.022976 46 H 4.246880 7.426927 6.270691 2.645812 3.063032 47 H 4.426063 8.601738 6.839902 3.874002 2.512153 48 H 3.062204 7.887406 5.749565 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312197 0.000000 38 H 4.712194 2.456494 0.000000 39 H 6.302941 4.960194 4.306954 0.000000 40 H 4.764184 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804043 10.085857 7.324207 5.425719 42 H 11.096142 12.249482 13.922009 11.567490 9.485519 43 H 9.734763 11.177388 13.144224 11.543558 9.235680 44 H 6.030590 7.107225 9.061267 8.306220 6.113451 45 H 4.832627 5.528773 7.345070 6.678488 4.606651 46 H 5.807053 6.876304 8.453204 6.377329 4.041521 47 H 5.372198 6.965009 8.864998 7.545815 5.158473 48 H 6.702991 8.111930 9.924026 8.087221 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482345 5.996190 4.538675 0.000000 45 H 4.566518 7.201937 6.089808 1.771796 0.000000 46 H 3.494506 6.390537 6.054300 4.766686 4.410543 47 H 4.896096 6.869958 5.981330 4.904939 4.824723 48 H 3.557339 5.128178 4.538685 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661759689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000007 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1446 956. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000784 0.000000262 2 9 0.000000302 0.000001103 0.000000709 3 9 -0.000000481 0.000000355 -0.000000102 4 8 -0.000000111 -0.000000086 -0.000000095 5 7 0.000000834 0.000000098 0.000000163 6 7 0.000000809 -0.000000673 0.000000283 7 7 0.000000818 -0.000000505 0.000000268 8 7 -0.000000230 0.000000006 0.000000070 9 7 -0.000000423 -0.000002058 -0.000001168 10 6 0.000000973 -0.000000876 0.000000337 11 6 0.000000957 -0.000000107 0.000000428 12 6 0.000000405 0.000000103 0.000000443 13 6 0.000000010 0.000000324 0.000000137 14 6 -0.000000174 0.000000718 0.000000142 15 6 -0.000000619 0.000000781 -0.000000036 16 6 -0.000000058 0.000000421 0.000000115 17 6 0.000000079 0.000000241 0.000000164 18 6 -0.000000089 -0.000000043 -0.000000148 19 6 -0.000000181 -0.000001839 -0.000000790 20 6 -0.000000215 -0.000000481 -0.000000304 21 6 -0.000000042 -0.000000599 -0.000000403 22 6 -0.000000256 -0.000000976 -0.000000476 23 6 -0.000000347 -0.000001274 -0.000000844 24 6 -0.000000443 -0.000001127 -0.000000948 25 6 -0.000000482 -0.000000710 -0.000000529 26 6 -0.000000064 0.000000532 0.000000265 27 6 -0.000000183 0.000000351 -0.000000024 28 6 -0.000000242 0.000000496 0.000000098 29 6 -0.000000154 0.000000911 0.000000343 30 6 0.000000114 0.000001089 0.000000460 31 6 0.000000124 0.000000910 0.000000500 32 1 0.000001065 -0.000001121 0.000000133 33 1 0.000000972 0.000000142 0.000000674 34 1 -0.000000198 -0.000000115 -0.000000166 35 1 -0.000000072 0.000000952 0.000000377 36 1 0.000000039 0.000000297 0.000000140 37 1 0.000000147 -0.000000454 -0.000000118 38 1 0.000000041 -0.000001181 -0.000000465 39 1 -0.000000602 -0.000001360 -0.000000951 40 1 -0.000000519 -0.000000616 -0.000000563 41 1 -0.000000324 0.000000056 -0.000000192 42 1 -0.000000165 0.000001041 0.000000375 43 1 0.000000200 0.000001385 0.000000739 44 1 0.000000654 0.000000504 0.000000531 45 1 0.000000527 -0.000000003 0.000000361 46 1 -0.000000821 0.000000541 -0.000000237 47 1 -0.000000810 0.000001056 0.000000006 48 1 -0.000000696 0.000001008 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000045 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -1.59D-11 DEPred=-5.24D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.58926059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 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 0.000017 0.000004 NO Predicted change in Energy=-5.646759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979478 6.699244 2 9 0 -1.993319 10.817162 2.790034 3 9 0 2.391338 9.345245 -0.041474 4 8 0 1.083783 8.428254 4.480560 5 7 0 1.110898 11.214548 5.090709 6 7 0 2.125524 10.941227 5.939054 7 7 0 2.681266 12.651168 4.565565 8 7 0 -0.489324 7.380101 6.492308 9 7 0 3.766275 4.199772 11.972319 10 6 0 3.039734 11.827515 5.584270 11 6 0 1.459754 12.231665 4.281607 12 6 0 -0.109701 10.439043 5.114163 13 6 0 -0.053192 9.196323 4.182570 14 6 0 -1.352524 8.344512 4.379678 15 6 0 -1.369737 7.119387 3.455924 16 6 0 -1.475304 7.895679 5.810243 17 6 0 -2.183644 7.277668 8.054301 18 6 0 -0.864027 7.030405 7.772168 19 6 0 2.981160 4.681826 11.262191 20 6 0 0.123641 6.433671 8.681928 21 6 0 -0.110568 6.362907 10.063667 22 6 0 0.820036 5.787051 10.912857 23 6 0 2.016330 5.273688 10.389925 24 6 0 2.265909 5.345661 9.012283 25 6 0 1.325486 5.920925 8.171942 26 6 0 0.071829 9.645959 2.730734 27 6 0 1.188360 9.284804 1.974631 28 6 0 1.303028 9.709458 0.659612 29 6 0 0.339175 10.493153 0.044165 30 6 0 -0.779366 10.860553 0.785694 31 6 0 -0.891913 10.436113 2.099970 32 1 0 3.997279 11.884503 6.084734 33 1 0 0.801783 12.632172 3.523090 34 1 0 0.898482 7.980580 5.330081 35 1 0 -2.210874 8.979438 4.143986 36 1 0 -2.733838 7.070027 8.960875 37 1 0 -1.020654 6.776309 10.485672 38 1 0 0.630858 5.739787 11.979826 39 1 0 3.190861 4.948629 8.607837 40 1 0 1.513983 5.969772 7.105381 41 1 0 1.960995 8.672039 2.421738 42 1 0 0.462296 10.806135 -0.986514 43 1 0 -1.565892 11.471799 0.357048 44 1 0 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6.346397 9.526118 4.977103 5.927555 18 C 2.543225 6.358969 8.775471 4.072177 5.347672 19 C 8.188863 11.582972 12.242067 7.976607 9.179407 20 C 3.982864 7.642705 9.471930 4.748866 6.060389 21 C 4.699271 8.734465 10.829024 6.071508 7.054127 22 C 6.073827 9.959781 11.624419 6.958445 7.964906 23 C 6.764674 10.225739 11.204119 6.763247 8.012198 24 C 6.297184 9.316369 9.898632 5.606809 7.152386 25 C 4.981851 7.997034 8.962266 4.468939 6.128825 26 C 5.267965 2.374883 3.627077 2.359820 3.018215 27 C 6.424968 3.624374 2.348508 2.650339 3.666041 28 C 7.595401 4.078187 1.344839 4.035988 4.683677 29 C 7.844065 3.617362 2.352956 4.949733 5.155927 30 C 6.931793 2.343703 3.610226 4.799942 4.715036 31 C 5.611421 1.354431 4.068847 3.688101 3.682626 32 H 8.006673 6.919648 6.823291 4.796612 3.125399 33 H 6.777002 3.412365 5.102616 4.320787 2.136033 34 H 4.099363 4.781271 5.739733 0.977974 3.249765 35 H 2.845820 2.292977 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851076 37 H 4.423458 8.746280 11.360542 6.574111 7.303910 38 H 6.770110 10.822122 12.673211 7.979473 8.812683 39 H 7.122447 9.755113 9.735505 5.794996 7.480520 40 H 4.926400 7.377030 7.952428 3.622000 5.632855 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125368 43 H 7.374185 2.555516 4.510069 5.769515 5.444165 44 H 4.150754 2.316428 6.159329 3.361936 2.072205 45 H 3.497290 3.846045 6.772764 2.721190 2.044555 46 H 4.208517 4.651708 5.471317 2.630699 5.189941 47 H 3.463541 4.388894 6.572888 3.945793 5.962632 48 H 4.611349 3.467519 4.882062 3.365633 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452543 6.445860 0.000000 9 N 9.194540 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749632 9.975845 0.000000 11 C 2.203544 1.322386 5.676598 11.356865 2.087248 12 C 2.434926 3.603324 3.376466 10.049179 3.473873 13 C 3.297989 4.422657 2.970482 10.011695 4.295826 14 C 4.612093 5.903667 2.477581 10.051327 5.733609 15 C 5.743627 6.945684 3.172180 10.364929 6.792626 16 C 4.717830 6.437466 1.305063 8.894102 5.991324 17 C 6.038615 8.044447 2.306737 7.760531 7.354307 18 C 5.252832 7.378643 1.378670 6.862467 6.560373 19 C 8.261235 10.413699 6.486658 1.163213 9.127052 20 C 5.643488 7.883093 2.462904 5.393121 6.869689 21 C 6.555422 8.807138 3.732660 4.832392 7.736364 22 C 7.280697 9.532491 4.877857 3.510305 8.355124 23 C 7.207161 9.422978 5.089862 2.592214 8.191112 24 C 6.385515 8.562491 4.252121 3.510837 7.373229 25 C 5.552413 7.755015 2.871220 4.833496 6.672518 26 C 4.023519 4.382584 4.427013 11.345342 4.659433 27 C 4.397575 4.502678 5.181884 11.508995 4.787740 28 C 5.483271 5.080321 6.531368 12.821917 5.635119 29 C 6.175883 5.530414 7.208054 13.915190 6.306053 30 C 5.916250 5.428599 6.690524 13.790193 6.208613 31 C 4.909036 4.873728 5.365997 12.571951 5.434537 32 H 2.101061 2.151171 6.370664 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299717 3.147119 34 H 3.262195 5.057390 1.907184 8.163215 4.410043 35 H 5.086771 6.131261 3.322082 10.947800 6.144497 36 H 6.908762 8.932594 3.350793 7.717424 8.207879 37 H 6.922190 9.125011 4.073553 5.635899 8.125587 38 H 8.110483 10.341307 5.835949 3.493214 9.152390 39 H 6.645944 8.713710 4.891961 3.494513 7.515574 40 H 5.142924 7.242531 2.525496 5.647372 6.241381 41 H 4.189009 4.576926 4.923688 10.699243 4.595902 42 H 7.123768 6.257280 8.281066 14.916154 7.131733 43 H 6.713185 6.094331 7.452677 14.704724 6.975828 44 H 3.262786 3.955133 4.085947 10.978870 4.118084 45 H 2.525236 4.187278 2.767065 9.223672 3.752610 46 H 5.647847 6.985381 2.990119 9.638206 6.683627 47 H 6.642789 7.932574 3.470413 10.546420 7.752843 48 H 6.086691 6.954840 4.179217 11.326917 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392950 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901115 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969529 2.522578 1.504342 2.481249 17 C 7.214544 4.789567 4.817714 3.915581 4.672534 18 C 6.681098 4.387802 4.270113 3.670762 4.346679 19 C 10.394387 8.972024 8.927990 8.919925 9.263359 20 C 7.400321 5.369023 5.282778 4.933532 5.478276 21 C 8.386921 6.411901 6.528311 6.146296 6.769050 22 C 9.269075 7.492015 7.594895 7.344594 7.885181 23 C 9.275492 7.683395 7.628973 7.543355 7.934257 24 C 8.393225 6.839693 6.597875 6.599030 6.872929 25 C 7.414727 5.641203 5.342666 5.237059 5.562497 26 C 3.319250 2.518465 1.525002 2.538023 2.997929 27 C 3.752303 3.588020 2.534615 3.622774 3.664304 28 C 4.416439 4.729811 3.809707 4.770107 4.655266 29 C 4.715298 5.090117 4.354551 5.125931 5.093405 30 C 4.372072 4.400200 3.851721 4.424442 4.634112 31 C 3.676123 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220235 6.637706 7.643418 33 H 1.081055 2.858693 3.601521 4.874300 5.925438 34 H 4.414300 2.665913 1.923667 2.470372 3.065768 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131683 5.747483 5.877006 4.951738 5.671657 37 H 8.625760 6.564950 6.820670 6.312889 7.046767 38 H 10.104163 8.352770 8.556446 8.275304 8.863554 39 H 8.646132 7.296856 6.939003 7.074722 7.214808 40 H 6.869348 5.155161 4.627039 4.613644 4.791241 41 H 4.047381 3.828738 2.726234 3.862669 3.817597 42 H 5.547987 6.138419 5.438442 6.176501 6.056708 43 H 5.013391 5.081065 4.701135 5.099706 5.346494 44 H 2.717137 1.091095 2.189655 2.811253 4.223401 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091401 4.227343 2.788596 2.170440 1.092467 47 H 6.849725 4.710554 3.515002 2.171264 1.092978 48 H 5.882959 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028528 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944583 3.764671 2.452416 2.425327 25 C 4.161935 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247906 5.756127 10.290412 6.763002 27 C 4.872033 7.236118 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579275 8.992566 8.553382 12.907196 9.546560 30 C 5.875449 8.224458 7.967937 12.730876 9.097430 31 C 4.534345 6.862828 6.616151 11.491684 7.770011 32 H 6.777553 7.956502 7.074036 8.928444 7.173706 33 H 5.731541 7.623343 7.225605 11.307137 8.092892 34 H 2.423350 4.173123 3.158014 7.099947 3.772027 35 H 2.119436 4.264661 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216031 6.607629 2.940740 37 H 4.829009 2.741436 2.729872 4.583051 2.163401 38 H 6.866407 5.069146 4.648093 2.675482 3.408060 39 H 6.187465 5.883547 4.634031 2.675958 3.408617 40 H 3.784486 4.035280 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643360 10.059196 9.629630 13.924173 10.616586 43 H 6.521823 8.787495 8.671943 13.627236 9.876279 44 H 3.379882 5.139687 5.008903 9.885342 6.130772 45 H 2.556635 3.927241 3.540248 8.132822 4.485818 46 H 2.766988 4.796139 4.187583 8.573772 5.083935 47 H 2.690422 4.482097 4.395357 9.435859 5.582048 48 H 3.436362 5.706849 5.403190 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036393 9.077341 9.031115 7.922399 6.712249 27 C 8.698115 9.605302 9.359047 8.136738 7.052741 28 C 10.081364 10.988520 10.717455 9.472960 8.413595 29 C 10.846733 11.853568 11.708561 10.518370 9.377571 30 C 10.332323 11.439316 11.457322 10.361684 9.131648 31 C 8.978975 10.109972 10.189792 9.146836 7.884963 32 H 7.949486 8.401462 8.133984 7.370525 6.859970 33 H 9.105779 10.072967 10.137841 9.239488 8.180888 34 H 5.103125 5.998759 5.846270 4.729827 3.535631 35 H 6.804421 8.074365 8.403189 7.546273 6.171287 36 H 2.932187 4.252797 5.275710 5.289003 4.291966 37 H 1.085009 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247578 9.040135 8.662785 7.388710 6.406040 42 H 11.923798 12.919528 12.745444 11.534545 10.415743 43 H 11.065135 12.224325 12.325076 11.274988 10.012235 44 H 7.095263 8.254000 8.567313 7.791126 6.554757 45 H 5.426167 6.526798 6.825719 6.107317 4.917484 46 H 6.440690 7.428279 7.307516 6.150607 4.920033 47 H 6.779495 7.936287 8.091803 7.127112 5.814754 48 H 7.831951 8.934987 8.934999 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627571 5.616173 6.435973 7.197642 7.207262 33 H 3.174608 3.708374 4.122258 4.110028 3.623811 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312430 9.600721 10.033390 9.220718 37 H 8.340711 9.143856 10.514481 11.166428 10.527528 38 H 10.055665 10.629294 12.014880 12.850664 12.390302 39 H 8.144545 8.173851 9.455352 10.592938 10.578255 40 H 5.893360 6.117194 7.455044 8.467698 8.313701 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219758 47 H 4.007320 4.726407 5.637008 5.956927 5.402373 48 H 2.666399 3.192203 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471505 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434949 5.041097 4.991180 0.000000 35 H 2.835413 7.123698 4.775362 3.474569 0.000000 36 H 7.860995 8.761239 8.544447 5.215891 5.207856 37 H 9.150450 8.404852 9.278467 5.631471 6.818166 38 H 11.044722 9.156552 10.911029 7.022243 8.942661 39 H 9.441073 7.424467 9.518360 5.019105 8.084066 40 H 7.126758 6.495577 7.597869 2.752068 5.630498 41 H 3.369655 5.280522 4.270762 3.172619 4.523840 42 H 3.390749 7.978817 4.877109 6.933498 6.066687 43 H 2.136509 7.995347 4.120216 6.556890 4.579166 44 H 2.813192 5.156272 2.673728 3.644925 2.556437 45 H 4.109456 4.603100 3.785196 2.558547 3.022972 46 H 4.246881 7.426935 6.270686 2.645809 3.063032 47 H 4.426061 8.601742 6.839898 3.873999 2.512152 48 H 3.062202 7.887413 5.749559 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312202 0.000000 38 H 4.712196 2.456495 0.000000 39 H 6.302938 4.960194 4.306954 0.000000 40 H 4.764180 4.301308 4.959136 2.472251 0.000000 41 H 8.207814 8.804036 10.085852 7.324218 5.425733 42 H 11.096140 12.249477 13.922007 11.567498 9.485526 43 H 9.734759 11.177385 13.144225 11.543568 9.235688 44 H 6.030585 7.107224 9.061277 8.306253 6.113479 45 H 4.832615 5.528766 7.345077 6.678526 4.606686 46 H 5.807057 6.876302 8.453195 6.377305 4.041498 47 H 5.372206 6.965013 8.864993 7.545789 5.158447 48 H 6.702995 8.111929 9.924021 8.087203 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494513 6.390540 6.054299 4.766687 4.410544 47 H 4.896101 6.869959 5.981327 4.904938 4.824721 48 H 3.557343 5.128179 4.538683 4.413866 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658198286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000009 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2423 1733. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 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 0.000000085 0.000000678 0.000000396 2 9 0.000000323 0.000001116 0.000000644 3 9 -0.000000453 0.000000322 -0.000000124 4 8 -0.000000167 -0.000000008 -0.000000129 5 7 0.000000619 -0.000000393 0.000000516 6 7 0.000000673 -0.000000507 0.000000086 7 7 0.000001241 -0.000000507 0.000000454 8 7 -0.000000140 0.000000088 -0.000000246 9 7 -0.000000453 -0.000002032 -0.000001186 10 6 0.000000928 -0.000000730 0.000000125 11 6 0.000000913 -0.000000144 0.000000563 12 6 0.000000603 0.000000262 0.000000318 13 6 0.000000031 0.000000316 0.000000198 14 6 -0.000000200 0.000000614 0.000000211 15 6 -0.000000683 0.000000856 0.000000007 16 6 -0.000000243 0.000000455 0.000000133 17 6 -0.000000136 0.000000315 0.000000051 18 6 -0.000000200 -0.000000020 -0.000000058 19 6 -0.000000325 -0.000001741 -0.000000952 20 6 -0.000000173 -0.000000466 -0.000000351 21 6 -0.000000046 -0.000000681 -0.000000225 22 6 -0.000000042 -0.000001074 -0.000000524 23 6 -0.000000333 -0.000001280 -0.000000756 24 6 -0.000000459 -0.000001148 -0.000000711 25 6 -0.000000331 -0.000000748 -0.000000592 26 6 0.000000004 0.000000526 0.000000205 27 6 -0.000000216 0.000000311 0.000000036 28 6 -0.000000272 0.000000557 0.000000031 29 6 -0.000000096 0.000000899 0.000000336 30 6 0.000000056 0.000001096 0.000000590 31 6 0.000000081 0.000000943 0.000000403 32 1 0.000001021 -0.000001163 0.000000077 33 1 0.000000881 0.000000232 0.000000584 34 1 -0.000000134 -0.000000177 -0.000000144 35 1 -0.000000006 0.000000939 0.000000412 36 1 0.000000019 0.000000288 0.000000139 37 1 0.000000129 -0.000000462 -0.000000123 38 1 0.000000024 -0.000001175 -0.000000513 39 1 -0.000000621 -0.000001320 -0.000000950 40 1 -0.000000516 -0.000000600 -0.000000582 41 1 -0.000000350 0.000000031 -0.000000160 42 1 -0.000000155 0.000001039 0.000000361 43 1 0.000000201 0.000001394 0.000000730 44 1 0.000000629 0.000000443 0.000000634 45 1 0.000000552 0.000000096 0.000000316 46 1 -0.000000785 0.000000537 -0.000000231 47 1 -0.000000786 0.000001033 -0.000000021 48 1 -0.000000693 0.000000990 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 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 0.000000134 RMS 0.000000039 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= 2.09D-11 DEPred=-5.65D-12 R=-3.70D+00 Trust test=-3.70D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.38825497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 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0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 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-1.08109 D48 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07152 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 0.00001 -1.76926 D66 1.34383 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D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.758441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979461 6.699238 2 9 0 -1.993315 10.817173 2.790040 3 9 0 2.391330 9.345238 -0.041478 4 8 0 1.083778 8.428244 4.480555 5 7 0 1.110907 11.214536 5.090712 6 7 0 2.125536 10.941206 5.939050 7 7 0 2.681280 12.651149 4.565566 8 7 0 -0.489329 7.380101 6.492306 9 7 0 3.766287 4.199810 11.972326 10 6 0 3.039749 11.827489 5.584265 11 6 0 1.459764 12.231655 4.281614 12 6 0 -0.109695 10.439036 5.114166 13 6 0 -0.053194 9.196319 4.182570 14 6 0 -1.352530 8.344514 4.379677 15 6 0 -1.369750 7.119391 3.455918 16 6 0 -1.475310 7.895675 5.810241 17 6 0 -2.183652 7.277651 8.054294 18 6 0 -0.864032 7.030399 7.772164 19 6 0 2.981169 4.681856 11.262196 20 6 0 0.123638 6.433672 8.681927 21 6 0 -0.110581 6.362889 10.063663 22 6 0 0.820027 5.787043 10.912855 23 6 0 2.016335 5.273708 10.389928 24 6 0 2.265924 5.345698 9.012289 25 6 0 1.325497 5.920952 8.171946 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188354 9.284799 1.974629 28 6 0 1.303023 9.709456 0.659611 29 6 0 0.339174 10.493159 0.044168 30 6 0 -0.779364 10.860564 0.785700 31 6 0 -0.891912 10.436121 2.099974 32 1 0 3.997297 11.884469 6.084724 33 1 0 0.801792 12.632170 3.523102 34 1 0 0.898478 7.980571 5.330077 35 1 0 -2.210877 8.979444 4.143988 36 1 0 -2.733848 7.070006 8.960866 37 1 0 -1.020678 6.776269 10.485664 38 1 0 0.630840 5.739764 11.979822 39 1 0 3.190887 4.948689 8.607847 40 1 0 1.514003 5.969813 7.105386 41 1 0 1.960986 8.672027 2.421733 42 1 0 0.462295 10.806143 -0.986510 43 1 0 -1.565887 11.471816 0.357056 44 1 0 -0.941701 11.087864 4.836179 45 1 0 -0.251737 10.115171 6.146553 46 1 0 -0.490049 6.497024 3.635555 47 1 0 -2.265129 6.519467 3.637546 48 1 0 -1.371479 7.427381 2.407521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639019 4.246567 4.795764 0.000000 5 N 5.447021 3.884222 5.610092 2.852447 0.000000 6 N 5.938713 5.186191 6.195521 3.086655 1.350503 7 N 7.633033 5.326143 5.677849 4.515768 2.192192 8 N 2.556052 5.270883 7.406098 2.760509 4.384987 9 N 9.349224 12.699484 13.141440 9.011223 10.179098 10 C 7.218956 5.844670 6.183123 4.074170 2.083204 11 C 6.596127 4.018620 5.280941 3.827124 1.345686 12 C 4.088704 3.015390 5.833711 2.422628 1.446312 13 C 4.036806 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008587 5.879162 2.439833 3.848522 15 C 3.715537 3.808651 5.597490 2.963575 5.059291 16 C 1.737227 4.233803 7.162036 2.932683 4.268616 17 C 1.714636 6.346402 9.526117 4.977105 5.927563 18 C 2.543225 6.358970 8.775469 4.072177 5.347670 19 C 8.188863 11.582963 12.242063 7.976601 9.179379 20 C 3.982864 7.642703 9.471929 4.748864 6.060378 21 C 4.699270 8.734467 10.829027 6.071513 7.054130 22 C 6.073826 9.959780 11.624421 6.958447 7.964901 23 C 6.764675 10.225732 11.204116 6.763242 8.012174 24 C 6.297186 9.316358 9.898623 5.606796 7.152348 25 C 4.981853 7.997025 8.962258 4.468926 6.128791 26 C 5.267969 2.374883 3.627077 2.359820 3.018215 27 C 6.424969 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035986 4.683677 29 C 7.844069 3.617362 2.352956 4.949732 5.155926 30 C 6.931798 2.343703 3.610226 4.799942 4.715035 31 C 5.611427 1.354431 4.068847 3.688101 3.682625 32 H 8.006688 6.919646 6.823281 4.796607 3.125399 33 H 6.777014 3.412362 5.102625 4.320790 2.136033 34 H 4.099368 4.781272 5.739732 0.977974 3.249762 35 H 2.845821 2.292980 6.231552 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851085 37 H 4.423457 8.746288 11.360551 6.574123 7.303929 38 H 6.770109 10.822124 12.673217 7.979479 8.812685 39 H 7.122449 9.755098 9.735490 5.794976 7.480468 40 H 4.926404 7.377018 7.952413 3.621976 5.632807 41 H 6.561007 4.513734 2.589559 2.251149 3.782914 42 H 8.877530 4.504718 2.597788 5.994118 6.125367 43 H 7.374191 2.555516 4.510069 5.769515 5.444164 44 H 4.150766 2.316430 6.159332 3.361936 2.072205 45 H 3.497306 3.846047 6.772764 2.721190 2.044555 46 H 4.208510 4.651709 5.471311 2.630698 5.189939 47 H 3.463530 4.388898 6.572884 3.945792 5.962632 48 H 4.611343 3.467520 4.882059 3.365633 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445854 0.000000 9 N 9.194504 11.289928 7.632506 0.000000 10 C 1.321801 1.358184 5.749625 9.975804 0.000000 11 C 2.203544 1.322387 5.676592 11.356832 2.087248 12 C 2.434926 3.603324 3.376459 10.049156 3.473873 13 C 3.297987 4.422656 2.970478 10.011686 4.295824 14 C 4.612092 5.903667 2.477581 10.051327 5.733608 15 C 5.743625 6.945682 3.172186 10.364943 6.792623 16 C 4.717832 6.437468 1.305063 8.894103 5.991326 17 C 6.038624 8.044456 2.306737 7.760532 7.354317 18 C 5.252831 7.378641 1.378670 6.862467 6.560372 19 C 8.261201 10.413665 6.486659 1.163213 9.127015 20 C 5.643476 7.883082 2.462904 5.393122 6.869678 21 C 6.555427 8.807143 3.732661 4.832392 7.736370 22 C 7.280692 9.532486 4.877858 3.510305 8.355120 23 C 7.207133 9.422950 5.089863 2.592214 8.191082 24 C 6.385468 8.562445 4.252120 3.510837 7.373178 25 C 5.552371 7.754977 2.871219 4.833496 6.672475 26 C 4.023516 4.382582 4.427011 11.345334 4.659429 27 C 4.397571 4.502676 5.181882 11.508988 4.787735 28 C 5.483266 5.080318 6.531366 12.821911 5.635113 29 C 6.175878 5.530409 7.208053 13.915183 6.306047 30 C 5.916246 5.428595 6.690523 13.790185 6.208607 31 C 4.909033 4.873725 5.365996 12.571942 5.434533 32 H 2.101061 2.151171 6.370656 9.683554 1.081944 33 H 3.232408 2.149318 6.169877 12.299688 3.147119 34 H 3.262189 5.057386 1.907184 8.163208 4.410037 35 H 5.086771 6.131260 3.322081 10.947798 6.144497 36 H 6.908775 8.932605 3.350793 7.717427 8.207893 37 H 6.922215 9.125035 4.073555 5.635898 8.125614 38 H 8.110489 10.341312 5.835951 3.493214 9.152397 39 H 6.645879 8.713646 4.891960 3.494514 7.515503 40 H 5.142864 7.242477 2.525494 5.647371 6.241320 41 H 4.189005 4.576926 4.923686 10.699237 4.595898 42 H 7.123763 6.257275 8.281066 14.916148 7.131726 43 H 6.713181 6.094326 7.452677 14.704715 6.975823 44 H 3.262787 3.955134 4.085939 10.978845 4.118085 45 H 2.525236 4.187278 2.767056 9.223646 3.752610 46 H 5.647843 6.985378 2.990126 9.638224 6.683622 47 H 6.642788 7.932573 3.470420 10.546438 7.752841 48 H 6.086688 6.954838 4.179221 11.326931 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392951 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901115 3.918873 2.564170 1.534455 0.000000 16 C 5.454547 2.969530 2.522579 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681095 4.387800 4.270112 3.670762 4.346682 19 C 10.394357 8.972003 8.927981 8.919926 9.263371 20 C 7.400310 5.369013 5.282774 4.933532 5.478283 21 C 8.386923 6.411902 6.528313 6.146297 6.769054 22 C 9.269070 7.492010 7.594894 7.344595 7.885187 23 C 9.275468 7.683377 7.628966 7.543356 7.934268 24 C 8.393186 6.839665 6.597861 6.599030 6.872944 25 C 7.414693 5.641177 5.342653 5.237058 5.562511 26 C 3.319250 2.518466 1.525002 2.538023 2.997928 27 C 3.752306 3.588021 2.534615 3.622773 3.664302 28 C 4.416441 4.729812 3.809707 4.770106 4.655264 29 C 4.715298 5.090118 4.354551 5.125932 5.093405 30 C 4.372070 4.400201 3.851722 4.424444 4.634113 31 C 3.676122 3.114037 2.564715 3.127944 3.614915 32 H 3.132222 4.460789 5.220232 6.637704 7.643414 33 H 1.081055 2.858693 3.601523 4.874302 5.925440 34 H 4.414298 2.665911 1.923667 2.470374 3.065772 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131692 5.747490 5.877009 4.951738 5.671654 37 H 8.625779 6.564963 6.820679 6.312891 7.046766 38 H 10.104166 8.352771 8.556449 8.275306 8.863558 39 H 8.646079 7.296819 6.938984 7.074721 7.214827 40 H 6.869301 5.155124 4.627019 4.613643 4.791260 41 H 4.047385 3.828738 2.726233 3.862666 3.817593 42 H 5.547987 6.138420 5.438442 6.176502 6.056707 43 H 5.013389 5.081065 4.701136 5.099708 5.346496 44 H 2.717138 1.091095 2.189656 2.811253 4.223401 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091400 4.227343 2.788595 2.170440 1.092467 47 H 6.849725 4.710555 3.515002 2.171265 1.092978 48 H 5.882959 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290405 6.762999 27 C 4.872032 7.236118 6.550269 10.519514 7.365487 28 C 6.126820 8.529473 7.903283 11.853596 8.745242 29 C 6.579276 8.992567 8.553382 12.907190 9.546558 30 C 5.875451 8.224461 7.967937 12.730869 9.097428 31 C 4.534347 6.862831 6.616151 11.491677 7.770009 32 H 6.777555 7.956513 7.074035 8.928402 7.173694 33 H 5.731543 7.623349 7.225603 11.307111 8.092882 34 H 2.423352 4.173126 3.158015 7.099941 3.772025 35 H 2.119436 4.264661 4.333177 9.802831 5.702964 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784487 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924167 10.616585 43 H 6.521826 8.787498 8.671944 13.627228 9.876278 44 H 3.379882 5.139691 5.008898 9.885320 6.130761 45 H 2.556638 3.927249 3.540245 8.132798 4.485807 46 H 2.766988 4.796137 4.187587 8.573789 5.083945 47 H 2.690421 4.482092 4.395360 9.435876 5.582056 48 H 3.436362 5.706846 5.403193 10.241520 6.526178 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036396 9.077342 9.031109 7.922388 6.712238 27 C 8.698118 9.605304 9.359042 8.136727 7.052731 28 C 10.081368 10.988522 10.717450 9.472950 8.413586 29 C 10.846736 11.853570 11.708557 10.518361 9.377563 30 C 10.332326 11.439316 11.457317 10.361674 9.131639 31 C 8.978977 10.109972 10.189786 9.146826 7.884953 32 H 7.949494 8.401458 8.133951 7.370469 6.859923 33 H 9.105780 10.072961 10.137819 9.239454 8.180859 34 H 5.103130 5.998761 5.846265 4.729815 3.535618 35 H 6.804421 8.074364 8.403188 7.546271 6.171285 36 H 2.932184 4.252797 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388699 6.406029 42 H 11.923801 12.919530 12.745440 11.534536 10.415735 43 H 11.065137 12.224325 12.325071 11.274979 10.012227 44 H 7.095262 8.253992 8.567294 7.791099 6.554732 45 H 5.426167 6.526791 6.825698 6.107285 4.917454 46 H 6.440696 7.428288 7.307532 6.150626 4.920052 47 H 6.779497 7.936293 8.091818 7.127134 5.814774 48 H 7.831955 8.934994 8.935010 7.822216 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435964 7.197633 7.207255 33 H 3.174611 3.708381 4.122265 4.110033 3.623812 34 H 3.195848 3.611657 4.996593 5.879349 5.635679 35 H 2.766273 4.044025 5.002129 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340720 9.143865 10.514489 11.166437 10.527536 38 H 10.055669 10.629299 12.014885 12.850668 12.390305 39 H 8.144528 8.173835 9.455337 10.592923 10.578240 40 H 5.893343 6.117177 7.455029 8.467685 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060098 45 H 3.463044 4.490917 5.717378 6.142570 5.438084 46 H 3.324183 3.653410 4.731920 5.436430 5.219757 47 H 4.007320 4.726405 5.637006 5.956928 5.402374 48 H 2.666399 3.192201 3.926324 4.232112 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471500 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041090 4.991180 0.000000 35 H 2.835414 7.123697 4.775362 3.474571 0.000000 36 H 7.860999 8.761254 8.544454 5.215894 5.207856 37 H 9.150459 8.404883 9.278483 5.631482 6.818167 38 H 11.044725 9.156561 10.911031 7.022248 8.942660 39 H 9.441058 7.424385 9.518314 5.019087 8.084063 40 H 7.126744 6.495510 7.597829 2.752043 5.630496 41 H 3.369655 5.280515 4.270770 3.172617 4.523838 42 H 3.390749 7.978808 4.877114 6.933497 6.066688 43 H 2.136509 7.995341 4.120215 6.556891 4.579169 44 H 2.813195 5.156273 2.673728 3.644923 2.556437 45 H 4.109457 4.603100 3.785195 2.558543 3.022974 46 H 4.246880 7.426928 6.270687 2.645813 3.063032 47 H 4.426062 8.601738 6.839900 3.874002 2.512153 48 H 3.062203 7.887408 5.749562 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085857 7.324201 5.425713 42 H 11.096142 12.249485 13.922011 11.567484 9.485514 43 H 9.734763 11.177393 13.144227 11.543554 9.235676 44 H 6.030590 7.107234 9.061275 8.306217 6.113446 45 H 4.832625 5.528781 7.345077 6.678485 4.606646 46 H 5.807055 6.876303 8.453202 6.377329 4.041523 47 H 5.372200 6.965007 8.864996 7.545816 5.158476 48 H 6.702992 8.111930 9.924025 8.087221 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538674 0.000000 45 H 4.566519 7.201936 6.089807 1.771797 0.000000 46 H 3.494506 6.390537 6.054299 4.766686 4.410543 47 H 4.896097 6.869959 5.981330 4.904939 4.824723 48 H 3.557340 5.128179 4.538684 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662516982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000004 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 1507. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000796 0.000000247 2 9 0.000000317 0.000001091 0.000000700 3 9 -0.000000450 0.000000345 -0.000000128 4 8 -0.000000145 -0.000000084 -0.000000081 5 7 0.000000733 0.000000053 0.000000188 6 7 0.000000866 -0.000000684 0.000000291 7 7 0.000000885 -0.000000570 0.000000393 8 7 -0.000000270 0.000000036 0.000000111 9 7 -0.000000356 -0.000002101 -0.000001106 10 6 0.000000982 -0.000000784 0.000000252 11 6 0.000000966 -0.000000080 0.000000384 12 6 0.000000405 0.000000089 0.000000438 13 6 0.000000041 0.000000312 0.000000107 14 6 -0.000000177 0.000000706 0.000000149 15 6 -0.000000624 0.000000793 -0.000000063 16 6 0.000000013 0.000000467 0.000000114 17 6 0.000000099 0.000000251 0.000000165 18 6 -0.000000031 -0.000000089 -0.000000163 19 6 -0.000000436 -0.000001683 -0.000001028 20 6 -0.000000206 -0.000000492 -0.000000272 21 6 -0.000000020 -0.000000598 -0.000000450 22 6 -0.000000138 -0.000001019 -0.000000506 23 6 -0.000000279 -0.000001326 -0.000000738 24 6 -0.000000453 -0.000001141 -0.000000842 25 6 -0.000000510 -0.000000704 -0.000000514 26 6 -0.000000049 0.000000543 0.000000205 27 6 -0.000000252 0.000000380 0.000000022 28 6 -0.000000250 0.000000488 0.000000146 29 6 -0.000000140 0.000000912 0.000000300 30 6 0.000000079 0.000001105 0.000000485 31 6 0.000000185 0.000000857 0.000000571 32 1 0.000001016 -0.000001133 0.000000120 33 1 0.000000952 0.000000150 0.000000663 34 1 -0.000000218 -0.000000097 -0.000000185 35 1 -0.000000057 0.000000944 0.000000382 36 1 0.000000031 0.000000286 0.000000150 37 1 0.000000151 -0.000000443 -0.000000116 38 1 0.000000038 -0.000001167 -0.000000485 39 1 -0.000000618 -0.000001368 -0.000000957 40 1 -0.000000523 -0.000000632 -0.000000555 41 1 -0.000000333 0.000000065 -0.000000202 42 1 -0.000000165 0.000001043 0.000000360 43 1 0.000000187 0.000001392 0.000000726 44 1 0.000000667 0.000000493 0.000000544 45 1 0.000000526 0.000000020 0.000000365 46 1 -0.000000819 0.000000538 -0.000000238 47 1 -0.000000808 0.000001050 0.000000002 48 1 -0.000000696 0.000000991 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 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 0.000000168 RMS 0.000000049 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= -8.19D-12 DEPred=-5.76D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.40128347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 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2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00001 0.00001 1.28194 D6 -0.82085 0.00000 0.00000 0.00001 0.00001 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00001 0.00001 -2.92007 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03877 D14 -1.55466 -0.00000 0.00000 -0.00000 -0.00000 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00000 -0.00000 2.58235 D16 0.54388 -0.00000 0.00000 -0.00000 -0.00000 0.54388 D17 1.55453 -0.00000 0.00000 -0.00000 -0.00000 1.55453 D18 -0.59164 -0.00000 0.00000 0.00000 0.00000 -0.59164 D19 -2.63011 0.00000 0.00000 0.00000 0.00000 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 -0.00000 -0.00000 0.92947 D31 3.04398 0.00000 0.00000 -0.00000 -0.00000 3.04398 D32 -1.12505 -0.00000 0.00000 -0.00000 -0.00000 -1.12505 D33 3.05784 0.00000 0.00000 -0.00000 -0.00000 3.05784 D34 -1.11083 0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00332 -0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00000 -0.00000 -1.13853 D37 0.97598 -0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09013 -0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 -0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10325 D56 -1.09003 0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05347 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00002 -0.00002 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00002 -0.00002 -0.80738 D65 -1.76926 -0.00000 0.00000 -0.00002 -0.00002 -1.76928 D66 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-0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.277084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979482 6.699245 2 9 0 -1.993321 10.817157 2.790031 3 9 0 2.391343 9.345251 -0.041472 4 8 0 1.083785 8.428256 4.480562 5 7 0 1.110894 11.214551 5.090710 6 7 0 2.125519 10.941232 5.939055 7 7 0 2.681259 12.651175 4.565568 8 7 0 -0.489323 7.380100 6.492307 9 7 0 3.766272 4.199761 11.972317 10 6 0 3.039728 11.827522 5.584273 11 6 0 1.459748 12.231669 4.281609 12 6 0 -0.109703 10.439043 5.114162 13 6 0 -0.053191 9.196323 4.182570 14 6 0 -1.352522 8.344510 4.379677 15 6 0 -1.369732 7.119384 3.455924 16 6 0 -1.475302 7.895679 5.810243 17 6 0 -2.183641 7.277672 8.054302 18 6 0 -0.864025 7.030407 7.772168 19 6 0 2.981157 4.681818 11.262189 20 6 0 0.123642 6.433671 8.681928 21 6 0 -0.110559 6.362922 10.063669 22 6 0 0.820043 5.787064 10.912859 23 6 0 2.016329 5.273683 10.389924 24 6 0 2.265901 5.345641 9.012280 25 6 0 1.325479 5.920907 8.171939 26 6 0 0.071830 9.645959 2.730734 27 6 0 1.188363 9.284807 1.974632 28 6 0 1.303031 9.709461 0.659613 29 6 0 0.339176 10.493153 0.044165 30 6 0 -0.779366 10.860551 0.785693 31 6 0 -0.891913 10.436111 2.099968 32 1 0 3.997271 11.884513 6.084738 33 1 0 0.801777 12.632175 3.523091 34 1 0 0.898483 7.980581 5.330081 35 1 0 -2.210873 8.979434 4.143984 36 1 0 -2.733835 7.070033 8.960877 37 1 0 -1.020638 6.776338 10.485675 38 1 0 0.630871 5.739811 11.979829 39 1 0 3.190846 4.948596 8.607832 40 1 0 1.513970 5.969744 7.105376 41 1 0 1.960999 8.672044 2.421740 42 1 0 0.462298 10.806135 -0.986514 43 1 0 -1.565893 11.471795 0.357046 44 1 0 -0.941712 11.087865 4.836167 45 1 0 -0.251748 10.115181 6.146549 46 1 0 -0.490030 6.497021 3.635566 47 1 0 -2.265110 6.519457 3.637551 48 1 0 -1.371459 7.427369 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927416 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795766 0.000000 5 N 5.447002 3.884224 5.610091 2.852447 0.000000 6 N 5.938692 5.186193 6.195525 3.086659 1.350503 7 N 7.633012 5.326148 5.677852 4.515771 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699496 13.141446 9.011232 10.179137 10 C 7.218935 5.844673 6.183129 4.074175 2.083204 11 C 6.596109 4.018623 5.280938 3.827124 1.345686 12 C 4.088686 3.015389 5.833710 2.422628 1.446312 13 C 4.036799 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008584 5.879163 2.439832 3.848522 15 C 3.715547 3.808648 5.597495 2.963575 5.059291 16 C 1.737227 4.233799 7.162037 2.932681 4.268613 17 C 1.714637 6.346395 9.526118 4.977102 5.927551 18 C 2.543225 6.358968 8.775471 4.072176 5.347671 19 C 8.188862 11.582973 12.242068 7.976609 9.179414 20 C 3.982864 7.642705 9.471931 4.748866 6.060391 21 C 4.699271 8.734461 10.829020 6.071503 7.054118 22 C 6.073827 9.959778 11.624415 6.958441 7.964900 23 C 6.764674 10.225740 11.204120 6.763248 8.012203 24 C 6.297184 9.316374 9.898638 5.606816 7.152402 25 C 4.981850 7.997039 8.962272 4.468947 6.128841 26 C 5.267964 2.374883 3.627077 2.359820 3.018215 27 C 6.424967 3.624374 2.348508 2.650339 3.666041 28 C 7.595400 4.078187 1.344839 4.035988 4.683677 29 C 7.844064 3.617362 2.352956 4.949733 5.155927 30 C 6.931791 2.343703 3.610226 4.799942 4.715036 31 C 5.611419 1.354431 4.068847 3.688101 3.682626 32 H 8.006666 6.919649 6.823292 4.796613 3.125399 33 H 6.776997 3.412366 5.102617 4.320788 2.136033 34 H 4.099362 4.781270 5.739733 0.977974 3.249766 35 H 2.845819 2.292976 6.231553 3.357358 4.114143 36 H 2.448619 7.257316 10.605958 6.040879 6.851070 37 H 4.423459 8.746271 11.360535 6.574102 7.303890 38 H 6.770110 10.822117 12.673206 7.979467 8.812671 39 H 7.122446 9.755122 9.735515 5.795007 7.480545 40 H 4.926399 7.377039 7.952438 3.622015 5.632882 41 H 6.561008 4.513734 2.589559 2.251152 3.782912 42 H 8.877527 4.504718 2.597788 5.994120 6.125368 43 H 7.374182 2.555516 4.510069 5.769515 5.444165 44 H 4.150749 2.316428 6.159328 3.361936 2.072204 45 H 3.497283 3.846045 6.772764 2.721191 2.044555 46 H 4.208520 4.651708 5.471319 2.630700 5.189941 47 H 3.463546 4.388893 6.572889 3.945793 5.962632 48 H 4.611352 3.467519 4.882063 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194549 11.289976 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975855 0.000000 11 C 2.203544 1.322386 5.676600 11.356873 2.087248 12 C 2.434926 3.603325 3.376467 10.049185 3.473873 13 C 3.297989 4.422658 2.970482 10.011697 4.295827 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743627 6.945686 3.172179 10.364925 6.792627 16 C 4.717829 6.437465 1.305062 8.894102 5.991323 17 C 6.038609 8.044442 2.306737 7.760530 7.354302 18 C 5.252831 7.378641 1.378670 6.862466 6.560372 19 C 8.261242 10.413708 6.486658 1.163213 9.127061 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555411 8.807127 3.732658 4.832392 7.736352 22 C 7.280689 9.532483 4.877856 3.510305 8.355116 23 C 7.207167 9.422984 5.089862 2.592214 8.191119 24 C 6.385535 8.562510 4.252122 3.510836 7.373250 25 C 5.552431 7.755034 2.871222 4.833495 6.672538 26 C 4.023519 4.382586 4.427013 11.345344 4.659434 27 C 4.397574 4.502679 5.181885 11.508996 4.787741 28 C 5.483270 5.080322 6.531368 12.821918 5.635120 29 C 6.175883 5.530415 7.208055 13.915192 6.306054 30 C 5.916250 5.428601 6.690524 13.790196 6.208614 31 C 4.909036 4.873730 5.365997 12.571953 5.434538 32 H 2.101061 2.151171 6.370665 9.683612 1.081944 33 H 3.232408 2.149318 6.169885 12.299725 3.147119 34 H 3.262196 5.057392 1.907184 8.163216 4.410045 35 H 5.086771 6.131261 3.322082 10.947800 6.144498 36 H 6.908756 8.932587 3.350793 7.717423 8.207873 37 H 6.922167 9.124988 4.073550 5.635899 8.125563 38 H 8.110469 10.341291 5.835947 3.493214 9.152374 39 H 6.645975 8.713742 4.891963 3.494513 7.515608 40 H 5.142956 7.242562 2.525498 5.647372 6.241415 41 H 4.189009 4.576927 4.923689 10.699245 4.595902 42 H 7.123768 6.257282 8.281067 14.916156 7.131734 43 H 6.713185 6.094333 7.452678 14.704726 6.975829 44 H 3.262786 3.955133 4.085949 10.978876 4.118084 45 H 2.525236 4.187278 2.767067 9.223678 3.752610 46 H 5.647847 6.985383 2.990116 9.638200 6.683628 47 H 6.642789 7.932575 3.470412 10.546415 7.752844 48 H 6.086690 6.954841 4.179215 11.326913 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392951 1.554159 0.000000 14 C 4.798800 2.543842 1.566109 0.000000 15 C 5.901116 3.918873 2.564171 1.534455 0.000000 16 C 5.454544 2.969528 2.522577 1.504342 2.481249 17 C 7.214540 4.789563 4.817712 3.915581 4.672535 18 C 6.681096 4.387801 4.270112 3.670762 4.346679 19 C 10.394394 8.972029 8.927992 8.919925 9.263355 20 C 7.400322 5.369024 5.282778 4.933532 5.478275 21 C 8.386911 6.411894 6.528306 6.146294 6.769051 22 C 9.269069 7.492011 7.594891 7.344592 7.885180 23 C 9.275498 7.683399 7.628975 7.543355 7.934253 24 C 8.393242 6.839705 6.597881 6.599031 6.872924 25 C 7.414743 5.641215 5.342673 5.237060 5.562492 26 C 3.319251 2.518465 1.525002 2.538023 2.997930 27 C 3.752304 3.588020 2.534615 3.622774 3.664306 28 C 4.416440 4.729811 3.809707 4.770107 4.655268 29 C 4.715299 5.090117 4.354551 5.125931 5.093406 30 C 4.372073 4.400200 3.851721 4.424442 4.634113 31 C 3.676125 3.114036 2.564714 3.127942 3.614914 32 H 3.132223 4.460789 5.220235 6.637706 7.643419 33 H 1.081055 2.858693 3.601522 4.874301 5.925439 34 H 4.414302 2.665914 1.923667 2.470371 3.065767 35 H 4.906061 2.736169 2.168899 1.093365 2.154236 36 H 8.131677 5.747479 5.877004 4.951738 5.671659 37 H 8.625740 6.564935 6.820661 6.312885 7.046768 38 H 10.104150 8.352762 8.556441 8.275302 8.863555 39 H 8.646159 7.296874 6.939014 7.074724 7.214801 40 H 6.869375 5.155181 4.627052 4.613646 4.791233 41 H 4.047381 3.828738 2.726234 3.862670 3.817599 42 H 5.547988 6.138419 5.438442 6.176502 6.056709 43 H 5.013393 5.081065 4.701135 5.099705 5.346495 44 H 2.717137 1.091095 2.189655 2.811253 4.223401 45 H 3.299507 1.091278 2.177370 2.732913 4.179013 46 H 6.091403 4.227344 2.788597 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882960 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206807 4.270265 1.429002 2.800907 24 C 5.545478 4.944581 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486912 3.718367 1.402650 26 C 3.865291 6.247905 5.756127 10.290414 6.763002 27 C 4.872033 7.236117 6.550270 10.519522 7.365489 28 C 6.126820 8.529473 7.903284 11.853603 8.745244 29 C 6.579275 8.992565 8.553382 12.907197 9.546560 30 C 5.875449 8.224457 7.967936 12.730878 9.097430 31 C 4.534344 6.862827 6.616150 11.491686 7.770011 32 H 6.777552 7.956497 7.074035 8.928454 7.173707 33 H 5.731540 7.623339 7.225604 11.307144 8.092893 34 H 2.423349 4.173122 3.158014 7.099949 3.772027 35 H 2.119436 4.264660 4.333178 9.802833 5.702966 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187466 5.883545 4.634031 2.675958 3.408617 40 H 3.784487 4.035277 2.687838 4.592438 2.152616 41 H 4.888033 7.130784 6.269195 9.752752 6.897547 42 H 7.643360 10.059195 9.629630 13.924175 10.616587 43 H 6.521823 8.787493 8.671942 13.627237 9.876279 44 H 3.379881 5.139684 5.008902 9.885347 6.130773 45 H 2.556634 3.927237 3.540247 8.132827 4.485820 46 H 2.766988 4.796140 4.187582 8.573767 5.083933 47 H 2.690422 4.482100 4.395357 9.435854 5.582046 48 H 3.436362 5.706850 5.403189 10.241503 6.526170 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077338 9.031116 7.922405 6.712255 27 C 8.698111 9.605299 9.359048 8.136744 7.052747 28 C 10.081360 10.988517 10.717456 9.472965 8.413601 29 C 10.846729 11.853565 11.708562 10.518376 9.377577 30 C 10.332319 11.439313 11.457323 10.361690 9.131653 31 C 8.978970 10.109969 10.189793 9.146842 7.884968 32 H 7.949473 8.401453 8.133992 7.370548 6.859991 33 H 9.105770 10.072961 10.137846 9.239503 8.180902 34 H 5.103121 5.998756 5.846271 4.729833 3.535638 35 H 6.804420 8.074364 8.403190 7.546275 6.171289 36 H 2.932189 4.252798 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662787 7.388717 6.406046 42 H 11.923794 12.919525 12.745445 11.534550 10.415748 43 H 11.065130 12.224322 12.325078 11.274993 10.012240 44 H 7.095257 8.253996 8.567317 7.791138 6.554768 45 H 5.426160 6.526794 6.825723 6.107330 4.917498 46 H 6.440690 7.428278 7.307512 6.150599 4.920026 47 H 6.779497 7.936288 8.091798 7.127103 5.814746 48 H 7.831951 8.934986 8.934996 7.822196 6.539983 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627572 5.616174 6.435974 7.197643 7.207263 33 H 3.174609 3.708375 4.122259 4.110030 3.623812 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002129 5.059903 4.106815 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340703 9.143848 10.514472 11.166420 10.527519 38 H 10.055660 10.629288 12.014874 12.850659 12.390296 39 H 8.144554 8.173861 9.455362 10.592947 10.578264 40 H 5.893371 6.117205 7.455055 8.467708 8.313711 41 H 2.147778 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995763 4.060095 45 H 3.463043 4.490917 5.717378 6.142569 5.438082 46 H 3.324187 3.653417 4.731927 5.436434 5.219760 47 H 4.007321 4.726409 5.637009 5.956928 5.402373 48 H 2.666400 3.192204 3.926327 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471506 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434949 5.041099 4.991181 0.000000 35 H 2.835412 7.123698 4.775363 3.474569 0.000000 36 H 7.860994 8.761232 8.544442 5.215890 5.207856 37 H 9.150442 8.404827 9.278448 5.631463 6.818163 38 H 11.044716 9.156533 10.911018 7.022237 8.942659 39 H 9.441082 7.424505 9.518383 5.019115 8.084069 40 H 7.126768 6.495613 7.597893 2.752084 5.630501 41 H 3.369655 5.280523 4.270762 3.172619 4.523840 42 H 3.390749 7.978819 4.877111 6.933498 6.066687 43 H 2.136509 7.995349 4.120217 6.556890 4.579166 44 H 2.813192 5.156271 2.673727 3.644925 2.556437 45 H 4.109455 4.603099 3.785196 2.558548 3.022972 46 H 4.246881 7.426936 6.270688 2.645808 3.063032 47 H 4.426060 8.601742 6.839899 3.873998 2.512151 48 H 3.062203 7.887414 5.749561 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960195 4.306954 0.000000 40 H 4.764175 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804028 10.085847 7.324229 5.425745 42 H 11.096140 12.249469 13.922001 11.567507 9.485536 43 H 9.734758 11.177376 13.144220 11.543577 9.235696 44 H 6.030581 7.107210 9.061270 8.306270 6.113497 45 H 4.832610 5.528750 7.345069 6.678545 4.606708 46 H 5.807059 6.876303 8.453195 6.377295 4.041487 47 H 5.372210 6.965019 8.864996 7.545777 5.158434 48 H 6.702997 8.111930 9.924021 8.087197 5.702646 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494516 6.390541 6.054300 4.766687 4.410543 47 H 4.896103 6.869959 5.981327 4.904938 4.824721 48 H 3.557344 5.128180 4.538684 4.413866 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657399149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000001 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3058 2552. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000182 0.000000642 0.000000435 2 9 0.000000311 0.000001130 0.000000646 3 9 -0.000000464 0.000000320 -0.000000107 4 8 -0.000000167 0.000000004 -0.000000147 5 7 0.000000789 -0.000000337 0.000000512 6 7 0.000000587 -0.000000462 0.000000076 7 7 0.000001219 -0.000000408 0.000000293 8 7 -0.000000043 0.000000054 -0.000000282 9 7 -0.000000471 -0.000002026 -0.000001202 10 6 0.000000921 -0.000000907 0.000000262 11 6 0.000000722 -0.000000204 0.000000565 12 6 0.000000652 0.000000326 0.000000283 13 6 0.000000050 0.000000315 0.000000260 14 6 -0.000000190 0.000000567 0.000000206 15 6 -0.000000700 0.000000862 0.000000031 16 6 -0.000000443 0.000000494 0.000000088 17 6 -0.000000150 0.000000332 0.000000000 18 6 -0.000000263 -0.000000020 0.000000062 19 6 -0.000000200 -0.000001805 -0.000000842 20 6 -0.000000171 -0.000000452 -0.000000416 21 6 -0.000000049 -0.000000692 -0.000000182 22 6 -0.000000142 -0.000001042 -0.000000494 23 6 -0.000000352 -0.000001264 -0.000000788 24 6 -0.000000449 -0.000001129 -0.000000796 25 6 -0.000000314 -0.000000746 -0.000000595 26 6 0.000000021 0.000000505 0.000000236 27 6 -0.000000166 0.000000283 0.000000009 28 6 -0.000000318 0.000000599 -0.000000031 29 6 -0.000000080 0.000000877 0.000000377 30 6 0.000000087 0.000001083 0.000000586 31 6 0.000000022 0.000000992 0.000000323 32 1 0.000001082 -0.000001151 0.000000092 33 1 0.000000931 0.000000233 0.000000617 34 1 -0.000000113 -0.000000185 -0.000000142 35 1 -0.000000006 0.000000950 0.000000414 36 1 0.000000015 0.000000291 0.000000121 37 1 0.000000119 -0.000000483 -0.000000122 38 1 0.000000018 -0.000001192 -0.000000516 39 1 -0.000000611 -0.000001301 -0.000000943 40 1 -0.000000499 -0.000000585 -0.000000590 41 1 -0.000000351 0.000000020 -0.000000141 42 1 -0.000000156 0.000001035 0.000000380 43 1 0.000000211 0.000001390 0.000000738 44 1 0.000000631 0.000000426 0.000000659 45 1 0.000000545 0.000000092 0.000000308 46 1 -0.000000777 0.000000541 -0.000000227 47 1 -0.000000780 0.000001033 -0.000000024 48 1 -0.000000692 0.000000996 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000064 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= 4.55D-11 DEPred=-1.28D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.91519497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 -0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 -0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00001 -0.00001 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00001 -0.00001 -0.82085 D7 -2.92007 0.00000 0.00000 -0.00001 -0.00001 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00001 -0.00001 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.559337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965487 7.979460 6.699239 2 9 0 -1.993314 10.817177 2.790041 3 9 0 2.391325 9.345232 -0.041480 4 8 0 1.083777 8.428243 4.480555 5 7 0 1.110911 11.214535 5.090711 6 7 0 2.125538 10.941204 5.939051 7 7 0 2.681290 12.651140 4.565560 8 7 0 -0.489330 7.380104 6.492308 9 7 0 3.766291 4.199816 11.972327 10 6 0 3.039755 11.827482 5.584263 11 6 0 1.459772 12.231649 4.281609 12 6 0 -0.109693 10.439038 5.114166 13 6 0 -0.053195 9.196320 4.182570 14 6 0 -1.352531 8.344516 4.379679 15 6 0 -1.369755 7.119394 3.455920 16 6 0 -1.475312 7.895678 5.810243 17 6 0 -2.183654 7.277650 8.054295 18 6 0 -0.864034 7.030399 7.772165 19 6 0 2.981171 4.681861 11.262197 20 6 0 0.123637 6.433672 8.681927 21 6 0 -0.110591 6.362869 10.063661 22 6 0 0.820017 5.787024 10.912853 23 6 0 2.016336 5.273711 10.389929 24 6 0 2.265934 5.345722 9.012292 25 6 0 1.325507 5.920974 8.171949 26 6 0 0.071825 9.645958 2.730734 27 6 0 1.188352 9.284796 1.974628 28 6 0 1.303020 9.709452 0.659610 29 6 0 0.339172 10.493157 0.044167 30 6 0 -0.779364 10.860565 0.785700 31 6 0 -0.891912 10.436122 2.099974 32 1 0 3.997303 11.884461 6.084722 33 1 0 0.801802 12.632163 3.523096 34 1 0 0.898476 7.980572 5.330077 35 1 0 -2.210878 8.979448 4.143991 36 1 0 -2.733851 7.070004 8.960866 37 1 0 -1.020698 6.776230 10.485661 38 1 0 0.630823 5.739729 11.979818 39 1 0 3.190905 4.948730 8.607853 40 1 0 1.514020 5.969851 7.105392 41 1 0 1.960982 8.672023 2.421732 42 1 0 0.462293 10.806140 -0.986511 43 1 0 -1.565886 11.471818 0.357056 44 1 0 -0.941698 11.087867 4.836179 45 1 0 -0.251735 10.115173 6.146553 46 1 0 -0.490054 6.497026 3.635555 47 1 0 -2.265134 6.519471 3.637549 48 1 0 -1.371485 7.427384 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927432 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639020 4.246567 4.795764 0.000000 5 N 5.447026 3.884223 5.610093 2.852446 0.000000 6 N 5.938716 5.186192 6.195524 3.086657 1.350503 7 N 7.633038 5.326144 5.677845 4.515764 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384986 9 N 9.349225 12.699484 13.141438 9.011222 10.179094 10 C 7.218960 5.844671 6.183124 4.074169 2.083204 11 C 6.596133 4.018621 5.280936 3.827120 1.345686 12 C 4.088709 3.015390 5.833712 2.422628 1.446312 13 C 4.036808 2.886240 4.882669 1.404080 2.500611 14 C 2.848728 3.008588 5.879161 2.439833 3.848522 15 C 3.715534 3.808650 5.597489 2.963575 5.059290 16 C 1.737227 4.233805 7.162035 2.932683 4.268616 17 C 1.714636 6.346404 9.526117 4.977106 5.927567 18 C 2.543225 6.358972 8.775469 4.072178 5.347671 19 C 8.188864 11.582963 12.242061 7.976601 9.179376 20 C 3.982864 7.642704 9.471928 4.748864 6.060378 21 C 4.699270 8.734475 10.829032 6.071520 7.054145 22 C 6.073826 9.959786 11.624425 6.958453 7.964912 23 C 6.764676 10.225732 11.204115 6.763242 8.012171 24 C 6.297187 9.316353 9.898615 5.606788 7.152331 25 C 4.981854 7.997019 8.962250 4.468917 6.128773 26 C 5.267970 2.374883 3.627077 2.359820 3.018215 27 C 6.424969 3.624374 2.348508 2.650337 3.666042 28 C 7.595403 4.078187 1.344839 4.035986 4.683678 29 C 7.844069 3.617362 2.352956 4.949731 5.155926 30 C 6.931799 2.343703 3.610226 4.799941 4.715036 31 C 5.611429 1.354431 4.068847 3.688101 3.682626 32 H 8.006691 6.919647 6.823284 4.796606 3.125399 33 H 6.777020 3.412363 5.102617 4.320785 2.136033 34 H 4.099369 4.781272 5.739731 0.977974 3.249760 35 H 2.845822 2.292981 6.231552 3.357358 4.114143 36 H 2.448617 7.257326 10.605957 6.040884 6.851090 37 H 4.423456 8.746302 11.360562 6.574136 7.303957 38 H 6.770108 10.822133 12.673225 7.979488 8.812705 39 H 7.122451 9.755088 9.735477 5.794963 7.480439 40 H 4.926406 7.377006 7.952398 3.621957 5.632774 41 H 6.561007 4.513734 2.589560 2.251148 3.782914 42 H 8.877531 4.504718 2.597788 5.994118 6.125367 43 H 7.374193 2.555516 4.510069 5.769515 5.444164 44 H 4.150772 2.316431 6.159333 3.361936 2.072205 45 H 3.497311 3.846048 6.772764 2.721190 2.044554 46 H 4.208508 4.651708 5.471308 2.630697 5.189938 47 H 3.463526 4.388899 6.572883 3.945792 5.962632 48 H 4.611340 3.467519 4.882059 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194498 11.289920 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975796 0.000000 11 C 2.203544 1.322387 5.676590 11.356827 2.087248 12 C 2.434926 3.603324 3.376459 10.049154 3.473873 13 C 3.297988 4.422654 2.970478 10.011685 4.295824 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743626 6.945680 3.172186 10.364945 6.792622 16 C 4.717832 6.437468 1.305063 8.894103 5.991326 17 C 6.038627 8.044460 2.306736 7.760534 7.354321 18 C 5.252831 7.378642 1.378670 6.862468 6.560372 19 C 8.261196 10.413658 6.486659 1.163213 9.127008 20 C 5.643475 7.883081 2.462904 5.393122 6.869676 21 C 6.555443 8.807159 3.732663 4.832392 7.736387 22 C 7.280705 9.532499 4.877860 3.510305 8.355133 23 C 7.207129 9.422944 5.089863 2.592214 8.191076 24 C 6.385447 8.562422 4.252119 3.510837 7.373154 25 C 5.552350 7.754954 2.871217 4.833496 6.672451 26 C 4.023518 4.382580 4.427011 11.345333 4.659430 27 C 4.397574 4.502673 5.181882 11.508987 4.787736 28 C 5.483270 5.080315 6.531366 12.821909 5.635114 29 C 6.175881 5.530407 7.208053 13.915181 6.306048 30 C 5.916248 5.428594 6.690523 13.790184 6.208608 31 C 4.909035 4.873725 5.365996 12.571942 5.434534 32 H 2.101061 2.151172 6.370654 9.683544 1.081944 33 H 3.232408 2.149318 6.169876 12.299682 3.147119 34 H 3.262188 5.057382 1.907184 8.163208 4.410035 35 H 5.086770 6.131260 3.322081 10.947798 6.144496 36 H 6.908778 8.932611 3.350793 7.717429 8.207897 37 H 6.922244 9.125068 4.073559 5.635898 8.125646 38 H 8.110510 10.341336 5.835953 3.493214 9.152421 39 H 6.645845 8.713607 4.891957 3.494514 7.515462 40 H 5.142826 7.242436 2.525490 5.647371 6.241278 41 H 4.189009 4.576922 4.923685 10.699235 4.595898 42 H 7.123766 6.257273 8.281066 14.916146 7.131727 43 H 6.713183 6.094326 7.452677 14.704714 6.975824 44 H 3.262786 3.955135 4.085939 10.978844 4.118086 45 H 2.525235 4.187278 2.767056 9.223644 3.752610 46 H 5.647843 6.985374 2.990128 9.638226 6.683620 47 H 6.642788 7.932570 3.470420 10.546441 7.752840 48 H 6.086690 6.954835 4.179222 11.326933 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523851 0.000000 13 C 3.392949 1.554160 0.000000 14 C 4.798798 2.543844 1.566109 0.000000 15 C 5.901112 3.918874 2.564170 1.534455 0.000000 16 C 5.454547 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789577 4.817717 3.915581 4.672529 18 C 6.681097 4.387802 4.270113 3.670763 4.346682 19 C 10.394352 8.972001 8.927980 8.919926 9.263373 20 C 7.400310 5.369014 5.282774 4.933533 5.478283 21 C 8.386939 6.411915 6.528320 6.146300 6.769052 22 C 9.269082 7.492020 7.594900 7.344597 7.885186 23 C 9.275464 7.683376 7.628966 7.543356 7.934270 24 C 8.393167 6.839653 6.597854 6.599028 6.872948 25 C 7.414674 5.641164 5.342644 5.237056 5.562515 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752302 3.588021 2.534615 3.622773 3.664300 28 C 4.416437 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090118 4.354551 5.125932 5.093404 30 C 4.372069 4.400201 3.851722 4.424444 4.634112 31 C 3.676121 3.114038 2.564715 3.127944 3.614914 32 H 3.132223 4.460789 5.220231 6.637703 7.643413 33 H 1.081055 2.858693 3.601520 4.874300 5.925436 34 H 4.414294 2.665910 1.923667 2.470374 3.065773 35 H 4.906060 2.736169 2.168898 1.093365 2.154236 36 H 8.131697 5.747495 5.877010 4.951738 5.671651 37 H 8.625809 6.564986 6.820693 6.312896 7.046762 38 H 10.104187 8.352786 8.556458 8.275308 8.863556 39 H 8.646046 7.296799 6.938972 7.074718 7.214833 40 H 6.869265 5.155100 4.627002 4.613639 4.791268 41 H 4.047380 3.828738 2.726233 3.862666 3.817592 42 H 5.547984 6.138420 5.438442 6.176502 6.056706 43 H 5.013389 5.081066 4.701136 5.099708 5.346495 44 H 2.717139 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732915 4.179015 46 H 6.091396 4.227342 2.788594 2.170439 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740328 6.610914 5.699259 0.000000 20 C 3.597315 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764672 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756127 10.290404 6.762999 27 C 4.872032 7.236118 6.550269 10.519513 7.365486 28 C 6.126820 8.529473 7.903283 11.853595 8.745241 29 C 6.579276 8.992568 8.553382 12.907188 9.546558 30 C 5.875451 8.224462 7.967938 12.730868 9.097428 31 C 4.534347 6.862833 6.616153 11.491676 7.770010 32 H 6.777554 7.956516 7.074035 8.928394 7.173692 33 H 5.731543 7.623354 7.225605 11.307106 8.092882 34 H 2.423353 4.173127 3.158016 7.099941 3.772025 35 H 2.119436 4.264661 4.333178 9.802831 5.702964 36 H 3.491717 1.080604 2.216031 6.607634 2.940742 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866409 5.069143 4.648093 2.675482 3.408061 39 H 6.187464 5.883552 4.634032 2.675958 3.408618 40 H 3.784485 4.035288 2.687841 4.592437 2.152616 41 H 4.888029 7.130781 6.269192 9.752743 6.897542 42 H 7.643361 10.059198 9.629630 13.924166 10.616585 43 H 6.521826 8.787500 8.671945 13.627228 9.876278 44 H 3.379884 5.139696 5.008901 9.885318 6.130762 45 H 2.556639 3.927254 3.540247 8.132796 4.485808 46 H 2.766988 4.796135 4.187588 8.573791 5.083946 47 H 2.690420 4.482089 4.395359 9.435878 5.582055 48 H 3.436362 5.706844 5.403193 10.241522 6.526178 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036402 9.077347 9.031109 7.922381 6.712231 27 C 8.698124 9.605308 9.359041 8.136720 7.052723 28 C 10.081373 10.988527 10.717449 9.472943 8.413579 29 C 10.846742 11.853575 11.708556 10.518354 9.377555 30 C 10.332332 11.439321 11.457316 10.361668 9.131633 31 C 8.978984 10.109978 10.189786 9.146819 7.884947 32 H 7.949511 8.401472 8.133944 7.370441 6.859897 33 H 9.105795 10.072973 10.137816 9.239437 8.180841 34 H 5.103136 5.998766 5.846264 4.729808 3.535609 35 H 6.804424 8.074366 8.403188 7.546269 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040141 8.662779 7.388691 6.406020 42 H 11.923807 12.919534 12.745439 11.534529 10.415728 43 H 11.065144 12.224331 12.325071 11.274972 10.012221 44 H 7.095274 8.254002 8.567293 7.791088 6.554720 45 H 5.426181 6.526802 6.825697 6.107273 4.917441 46 H 6.440694 7.428287 7.307534 6.150632 4.920058 47 H 6.779491 7.936289 8.091819 7.127141 5.814782 48 H 7.831954 8.934993 8.935012 7.822219 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627567 5.616168 6.435966 7.197635 7.207257 33 H 3.174606 3.708374 4.122258 4.110027 3.623808 34 H 3.195848 3.611657 4.996593 5.879349 5.635679 35 H 2.766273 4.044025 5.002129 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033393 9.220722 37 H 8.340733 9.143877 10.514501 11.166449 10.527549 38 H 10.055678 10.629307 12.014893 12.850677 12.390314 39 H 8.144516 8.173822 9.455324 10.592911 10.578228 40 H 5.893328 6.117161 7.455015 8.467671 8.313676 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490917 5.717379 6.142570 5.438084 46 H 3.324181 3.653408 4.731918 5.436427 5.219755 47 H 4.007320 4.726404 5.637005 5.956927 5.402374 48 H 2.666399 3.192200 3.926323 4.232111 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471501 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991176 0.000000 35 H 2.835415 7.123696 4.775362 3.474571 0.000000 36 H 7.861001 8.761257 8.544461 5.215895 5.207856 37 H 9.150472 8.404916 9.278511 5.631493 6.818173 38 H 11.044734 9.156586 10.911051 7.022255 8.942664 39 H 9.441046 7.424340 9.518284 5.019075 8.084060 40 H 7.126731 6.495466 7.597796 2.752024 5.630492 41 H 3.369655 5.280517 4.270762 3.172616 4.523837 42 H 3.390749 7.978810 4.877108 6.933497 6.066688 43 H 2.136508 7.995343 4.120213 6.556891 4.579170 44 H 2.813195 5.156273 2.673730 3.644922 2.556437 45 H 4.109457 4.603100 3.785196 2.558543 3.022974 46 H 4.246878 7.426927 6.270682 2.645813 3.063032 47 H 4.426063 8.601738 6.839898 3.874003 2.512154 48 H 3.062202 7.887409 5.749557 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804055 10.085865 7.324187 5.425696 42 H 11.096142 12.249497 13.922019 11.567472 9.485501 43 H 9.734765 11.177406 13.144237 11.543543 9.235664 44 H 6.030595 7.107256 9.061290 8.306199 6.113425 45 H 4.832630 5.528806 7.345093 6.678466 4.606621 46 H 5.807053 6.876299 8.453200 6.377337 4.041534 47 H 5.372196 6.964997 8.864988 7.545827 5.158490 48 H 6.702990 8.111928 9.924024 8.087226 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538675 0.000000 45 H 4.566518 7.201936 6.089807 1.771796 0.000000 46 H 3.494504 6.390534 6.054298 4.766686 4.410544 47 H 4.896095 6.869958 5.981331 4.904940 4.824723 48 H 3.557340 5.128178 4.538684 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1663281157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000013 -0.000015 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3110 758. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000201 0.000000822 0.000000183 2 9 0.000000330 0.000001082 0.000000707 3 9 -0.000000443 0.000000347 -0.000000144 4 8 -0.000000159 -0.000000112 -0.000000058 5 7 0.000000602 0.000000065 0.000000192 6 7 0.000000950 -0.000000729 0.000000246 7 7 0.000000885 -0.000000572 0.000000472 8 7 -0.000000377 0.000000087 0.000000106 9 7 -0.000000386 -0.000002078 -0.000001132 10 6 0.000000972 -0.000000712 0.000000204 11 6 0.000001148 -0.000000075 0.000000401 12 6 0.000000302 0.000000003 0.000000475 13 6 0.000000045 0.000000375 0.000000037 14 6 -0.000000187 0.000000757 0.000000173 15 6 -0.000000575 0.000000755 -0.000000076 16 6 0.000000215 0.000000418 0.000000157 17 6 0.000000105 0.000000224 0.000000222 18 6 -0.000000010 -0.000000081 -0.000000267 19 6 -0.000000391 -0.000001727 -0.000000985 20 6 -0.000000212 -0.000000508 -0.000000198 21 6 -0.000000012 -0.000000594 -0.000000451 22 6 -0.000000086 -0.000001033 -0.000000523 23 6 -0.000000358 -0.000001272 -0.000000778 24 6 -0.000000457 -0.000001151 -0.000000827 25 6 -0.000000483 -0.000000732 -0.000000510 26 6 -0.000000075 0.000000559 0.000000200 27 6 -0.000000300 0.000000410 0.000000038 28 6 -0.000000201 0.000000434 0.000000215 29 6 -0.000000172 0.000000937 0.000000265 30 6 0.000000064 0.000001119 0.000000459 31 6 0.000000251 0.000000804 0.000000671 32 1 0.000000984 -0.000001129 0.000000102 33 1 0.000000915 0.000000147 0.000000643 34 1 -0.000000224 -0.000000084 -0.000000189 35 1 -0.000000069 0.000000931 0.000000373 36 1 0.000000044 0.000000278 0.000000176 37 1 0.000000144 -0.000000426 -0.000000125 38 1 0.000000047 -0.000001166 -0.000000483 39 1 -0.000000616 -0.000001373 -0.000000952 40 1 -0.000000542 -0.000000627 -0.000000561 41 1 -0.000000327 0.000000073 -0.000000230 42 1 -0.000000162 0.000001049 0.000000344 43 1 0.000000182 0.000001400 0.000000723 44 1 0.000000685 0.000000507 0.000000507 45 1 0.000000529 0.000000010 0.000000379 46 1 -0.000000851 0.000000543 -0.000000249 47 1 -0.000000822 0.000001053 0.000000008 48 1 -0.000000699 0.000000996 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000614 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 0.000000065 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= -6.64D-11 DEPred=-2.56D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.11008333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.162999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979477 6.699243 2 9 0 -1.993319 10.817160 2.790035 3 9 0 2.391339 9.345249 -0.041475 4 8 0 1.083785 8.428254 4.480560 5 7 0 1.110896 11.214549 5.090710 6 7 0 2.125525 10.941227 5.939051 7 7 0 2.681260 12.651174 4.565567 8 7 0 -0.489323 7.380100 6.492307 9 7 0 3.766272 4.199769 11.972320 10 6 0 3.039732 11.827518 5.584269 11 6 0 1.459749 12.231669 4.281610 12 6 0 -0.109701 10.439041 5.114163 13 6 0 -0.053191 9.196322 4.182570 14 6 0 -1.352522 8.344510 4.379677 15 6 0 -1.369734 7.119385 3.455923 16 6 0 -1.475303 7.895678 5.810242 17 6 0 -2.183643 7.277667 8.054300 18 6 0 -0.864026 7.030405 7.772167 19 6 0 2.981158 4.681824 11.262192 20 6 0 0.123642 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820040 5.787062 10.912859 23 6 0 2.016329 5.273687 10.389926 24 6 0 2.265903 5.345648 9.012282 25 6 0 1.325481 5.920912 8.171941 26 6 0 0.071830 9.645959 2.730734 27 6 0 1.188361 9.284806 1.974630 28 6 0 1.303029 9.709461 0.659612 29 6 0 0.339175 10.493155 0.044165 30 6 0 -0.779366 10.860554 0.785695 31 6 0 -0.891912 10.436113 2.099970 32 1 0 3.997277 11.884507 6.084731 33 1 0 0.801775 12.632177 3.523096 34 1 0 0.898483 7.980579 5.330080 35 1 0 -2.210873 8.979435 4.143984 36 1 0 -2.733837 7.070027 8.960874 37 1 0 -1.020644 6.776330 10.485673 38 1 0 0.630866 5.739807 11.979829 39 1 0 3.190851 4.948607 8.607836 40 1 0 1.513974 5.969751 7.105378 41 1 0 1.960997 8.672040 2.421737 42 1 0 0.462296 10.806138 -0.986514 43 1 0 -1.565893 11.471800 0.357049 44 1 0 -0.941710 11.087863 4.836170 45 1 0 -0.251744 10.115178 6.146550 46 1 0 -0.490032 6.497021 3.635564 47 1 0 -2.265112 6.519458 3.637550 48 1 0 -1.371461 7.427370 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927417 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795767 0.000000 5 N 5.447006 3.884221 5.610092 2.852448 0.000000 6 N 5.938698 5.186190 6.195522 3.086658 1.350503 7 N 7.633017 5.326144 5.677854 4.515773 2.192192 8 N 2.556052 5.270883 7.406101 2.760511 4.384995 9 N 9.349223 12.699493 13.141449 9.011232 10.179132 10 C 7.218941 5.844670 6.183128 4.074175 2.083204 11 C 6.596112 4.018620 5.280942 3.827126 1.345686 12 C 4.088690 3.015388 5.833711 2.422628 1.446312 13 C 4.036801 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008584 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233799 7.162037 2.932682 4.268613 17 C 1.714637 6.346395 9.526118 4.977103 5.927554 18 C 2.543225 6.358967 8.775472 4.072177 5.347672 19 C 8.188862 11.582971 12.242071 7.976609 9.179410 20 C 3.982864 7.642703 9.471932 4.748866 6.060390 21 C 4.699271 8.734460 10.829022 6.071505 7.054119 22 C 6.073827 9.959777 11.624418 6.958443 7.964900 23 C 6.764674 10.225738 11.204123 6.763249 8.012200 24 C 6.297184 9.316372 9.898639 5.606814 7.152396 25 C 4.981851 7.997037 8.962273 4.468945 6.128835 26 C 5.267964 2.374883 3.627077 2.359820 3.018215 27 C 6.424967 3.624374 2.348508 2.650340 3.666041 28 C 7.595400 4.078187 1.344839 4.035988 4.683677 29 C 7.844064 3.617362 2.352956 4.949733 5.155926 30 C 6.931791 2.343703 3.610226 4.799942 4.715035 31 C 5.611420 1.354431 4.068847 3.688101 3.682625 32 H 8.006673 6.919646 6.823289 4.796612 3.125399 33 H 6.776998 3.412363 5.102625 4.320792 2.136033 34 H 4.099364 4.781270 5.739734 0.977974 3.249766 35 H 2.845819 2.292977 6.231552 3.357358 4.114143 36 H 2.448619 7.257316 10.605959 6.040880 6.851074 37 H 4.423459 8.746271 11.360538 6.574105 7.303895 38 H 6.770110 10.822116 12.673209 7.979469 8.812673 39 H 7.122447 9.755119 9.735515 5.795004 7.480536 40 H 4.926399 7.377037 7.952438 3.622012 5.632874 41 H 6.561008 4.513734 2.589559 2.251152 3.782914 42 H 8.877526 4.504718 2.597788 5.994120 6.125367 43 H 7.374182 2.555516 4.510069 5.769515 5.444163 44 H 4.150751 2.316427 6.159330 3.361936 2.072204 45 H 3.497288 3.846044 6.772764 2.721190 2.044555 46 H 4.208517 4.651709 5.471318 2.630699 5.189941 47 H 3.463542 4.388895 6.572888 3.945792 5.962632 48 H 4.611350 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194545 11.289973 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975852 0.000000 11 C 2.203544 1.322386 5.676599 11.356870 2.087248 12 C 2.434926 3.603325 3.376465 10.049180 3.473873 13 C 3.297988 4.422658 2.970482 10.011696 4.295826 14 C 4.612092 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172180 10.364929 6.792626 16 C 4.717830 6.437466 1.305062 8.894102 5.991325 17 C 6.038615 8.044446 2.306737 7.760530 7.354308 18 C 5.252833 7.378643 1.378670 6.862467 6.560375 19 C 8.261239 10.413705 6.486658 1.163213 9.127058 20 C 5.643490 7.883095 2.462904 5.393121 6.869692 21 C 6.555415 8.807130 3.732659 4.832393 7.736357 22 C 7.280692 9.532486 4.877856 3.510305 8.355119 23 C 7.207164 9.422982 5.089862 2.592215 8.191117 24 C 6.385527 8.562505 4.252122 3.510837 7.373243 25 C 5.552425 7.755030 2.871222 4.833496 6.672532 26 C 4.023516 4.382585 4.427013 11.345343 4.659432 27 C 4.397572 4.502680 5.181885 11.508998 4.787739 28 C 5.483268 5.080323 6.531369 12.821920 5.635118 29 C 6.175880 5.530414 7.208055 13.915193 6.306051 30 C 5.916247 5.428599 6.690524 13.790195 6.208610 31 C 4.909033 4.873728 5.365997 12.571952 5.434535 32 H 2.101061 2.151171 6.370666 9.683609 1.081944 33 H 3.232408 2.149318 6.169884 12.299721 3.147119 34 H 3.262195 5.057393 1.907185 8.163216 4.410045 35 H 5.086771 6.131261 3.322082 10.947800 6.144497 36 H 6.908763 8.932592 3.350793 7.717423 8.207880 37 H 6.922176 9.124995 4.073550 5.635899 8.125572 38 H 8.110473 10.341295 5.835948 3.493214 9.152380 39 H 6.645963 8.713733 4.891963 3.494513 7.515598 40 H 5.142945 7.242555 2.525498 5.647372 6.241405 41 H 4.189007 4.576930 4.923690 10.699247 4.595902 42 H 7.123765 6.257281 8.281067 14.916157 7.131730 43 H 6.713182 6.094329 7.452677 14.704725 6.975825 44 H 3.262786 3.955133 4.085946 10.978870 4.118084 45 H 2.525237 4.187278 2.767064 9.223672 3.752610 46 H 5.647846 6.985384 2.990119 9.638205 6.683628 47 H 6.642789 7.932575 3.470413 10.546419 7.752844 48 H 6.086689 6.954841 4.179217 11.326917 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543842 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387801 4.270113 3.670762 4.346680 19 C 10.394391 8.972024 8.927991 8.919926 9.263358 20 C 7.400322 5.369022 5.282778 4.933532 5.478276 21 C 8.386913 6.411894 6.528307 6.146294 6.769051 22 C 9.269069 7.492010 7.594892 7.344593 7.885182 23 C 9.275495 7.683395 7.628974 7.543355 7.934256 24 C 8.393236 6.839699 6.597879 6.599031 6.872927 25 C 7.414738 5.641209 5.342671 5.237060 5.562495 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534616 3.622774 3.664305 28 C 4.416443 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125931 5.093406 30 C 4.372072 4.400200 3.851721 4.424442 4.634113 31 C 3.676123 3.114036 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220234 6.637706 7.643418 33 H 1.081055 2.858693 3.601524 4.874301 5.925441 34 H 4.414303 2.665913 1.923667 2.470372 3.065768 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877006 4.951738 5.671658 37 H 8.625744 6.564937 6.820663 6.312886 7.046768 38 H 10.104152 8.352761 8.556441 8.275303 8.863556 39 H 8.646151 7.296866 6.939011 7.074725 7.214806 40 H 6.869368 5.155174 4.627048 4.613646 4.791238 41 H 4.047386 3.828739 2.726234 3.862669 3.817597 42 H 5.547989 6.138419 5.438442 6.176501 6.056709 43 H 5.013390 5.081064 4.701135 5.099705 5.346495 44 H 2.717136 1.091095 2.189655 2.811252 4.223401 45 H 3.299506 1.091278 2.177370 2.732914 4.179014 46 H 6.091404 4.227343 2.788597 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774377 2.452349 2.424897 23 C 6.327703 5.206807 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486912 3.718368 1.402650 26 C 3.865291 6.247905 5.756127 10.290413 6.763002 27 C 4.872033 7.236118 6.550271 10.519523 7.365490 28 C 6.126820 8.529473 7.903284 11.853605 8.745245 29 C 6.579275 8.992565 8.553382 12.907198 9.546561 30 C 5.875449 8.224457 7.967936 12.730878 9.097430 31 C 4.534344 6.862827 6.616150 11.491685 7.770011 32 H 6.777554 7.956504 7.074038 8.928451 7.173709 33 H 5.731540 7.623340 7.225604 11.307141 8.092892 34 H 2.423350 4.173124 3.158015 7.099949 3.772028 35 H 2.119436 4.264660 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888033 7.130784 6.269196 9.752754 6.897548 42 H 7.643360 10.059195 9.629630 13.924176 10.616587 43 H 6.521823 8.787493 8.671942 13.627237 9.876279 44 H 3.379880 5.139684 5.008900 9.885342 6.130770 45 H 2.556635 3.927239 3.540246 8.132821 4.485817 46 H 2.766988 4.796139 4.187583 8.573771 5.083935 47 H 2.690422 4.482098 4.395358 9.435858 5.582048 48 H 3.436362 5.706849 5.403190 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077339 9.031116 7.922404 6.712254 27 C 8.698113 9.605301 9.359049 8.136744 7.052747 28 C 10.081362 10.988519 10.717457 9.472966 8.413601 29 C 10.846730 11.853567 11.708563 10.518376 9.377576 30 C 10.332319 11.439313 11.457323 10.361689 9.131652 31 C 8.978971 10.109969 10.189793 9.146840 7.884967 32 H 7.949480 8.401458 8.133990 7.370542 6.859985 33 H 9.105770 10.072960 10.137843 9.239499 8.180899 34 H 5.103122 5.998757 5.846271 4.729832 3.535637 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247577 9.040135 8.662788 7.388717 6.406047 42 H 11.923795 12.919527 12.745446 11.534551 10.415748 43 H 11.065130 12.224321 12.325077 11.274992 10.012239 44 H 7.095255 8.253993 8.567312 7.791131 6.554762 45 H 5.426159 6.526792 6.825718 6.107322 4.917490 46 H 6.440691 7.428280 7.307516 6.150604 4.920031 47 H 6.779498 7.936290 8.091802 7.127109 5.814750 48 H 7.831951 8.934988 8.934999 7.822200 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385690 32 H 5.627569 5.616171 6.435970 7.197639 7.207259 33 H 3.174612 3.708381 4.122265 4.110034 3.623813 34 H 3.195848 3.611659 4.996595 5.879350 5.635678 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302181 8.312430 9.600721 10.033390 9.220717 37 H 8.340705 9.143851 10.514475 11.166422 10.527520 38 H 10.055661 10.629291 12.014877 12.850661 12.390297 39 H 8.144553 8.173861 9.455361 10.592947 10.578262 40 H 5.893369 6.117204 7.455054 8.467707 8.313709 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060095 45 H 3.463043 4.490917 5.717378 6.142569 5.438082 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402373 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471502 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434949 5.041099 4.991183 0.000000 35 H 2.835412 7.123698 4.775362 3.474569 0.000000 36 H 7.860994 8.761240 8.544443 5.215891 5.207856 37 H 9.150442 8.404838 9.278450 5.631465 6.818162 38 H 11.044717 9.156541 10.911018 7.022239 8.942659 39 H 9.441080 7.424492 9.518377 5.019112 8.084069 40 H 7.126766 6.495602 7.597887 2.752080 5.630501 41 H 3.369655 5.280521 4.270769 3.172620 4.523839 42 H 3.390749 7.978814 4.877115 6.933498 6.066686 43 H 2.136509 7.995344 4.120216 6.556890 4.579165 44 H 2.813192 5.156272 2.673726 3.644924 2.556436 45 H 4.109455 4.603100 3.785195 2.558546 3.022973 46 H 4.246882 7.426936 6.270691 2.645809 3.063032 47 H 4.426061 8.601742 6.839900 3.873999 2.512151 48 H 3.062204 7.887412 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302934 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804031 10.085850 7.324228 5.425744 42 H 11.096140 12.249470 13.922003 11.567507 9.485535 43 H 9.734758 11.177377 13.144220 11.543575 9.235695 44 H 6.030582 7.107210 9.061267 8.306262 6.113490 45 H 4.832613 5.528752 7.345068 6.678536 4.606699 46 H 5.807058 6.876304 8.453197 6.377301 4.041493 47 H 5.372207 6.965018 8.864997 7.545784 5.158440 48 H 6.702996 8.111930 9.924022 8.087201 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494514 6.390541 6.054301 4.766687 4.410543 47 H 4.896101 6.869959 5.981328 4.904937 4.824721 48 H 3.557342 5.128180 4.538685 4.413866 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657267998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000013 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3528 3450. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000128 0.000000667 0.000000440 2 9 0.000000283 0.000001139 0.000000648 3 9 -0.000000479 0.000000329 -0.000000093 4 8 -0.000000111 0.000000011 -0.000000176 5 7 0.000000764 -0.000000396 0.000000456 6 7 0.000000594 -0.000000467 0.000000161 7 7 0.000001213 -0.000000551 0.000000398 8 7 -0.000000084 0.000000037 -0.000000243 9 7 -0.000000437 -0.000002042 -0.000001176 10 6 0.000000962 -0.000000767 0.000000151 11 6 0.000000763 -0.000000111 0.000000556 12 6 0.000000660 0.000000333 0.000000309 13 6 -0.000000023 0.000000264 0.000000260 14 6 -0.000000201 0.000000616 0.000000178 15 6 -0.000000713 0.000000877 0.000000029 16 6 -0.000000336 0.000000433 0.000000125 17 6 -0.000000150 0.000000315 0.000000054 18 6 -0.000000201 0.000000023 -0.000000049 19 6 -0.000000353 -0.000001713 -0.000000968 20 6 -0.000000162 -0.000000468 -0.000000406 21 6 -0.000000074 -0.000000670 -0.000000214 22 6 -0.000000110 -0.000001065 -0.000000502 23 6 -0.000000233 -0.000001345 -0.000000726 24 6 -0.000000449 -0.000001138 -0.000000733 25 6 -0.000000365 -0.000000714 -0.000000608 26 6 0.000000010 0.000000510 0.000000262 27 6 -0.000000147 0.000000279 0.000000002 28 6 -0.000000303 0.000000602 -0.000000050 29 6 -0.000000082 0.000000879 0.000000391 30 6 0.000000090 0.000001076 0.000000585 31 6 0.000000022 0.000000998 0.000000289 32 1 0.000001054 -0.000001167 0.000000100 33 1 0.000000908 0.000000225 0.000000591 34 1 -0.000000123 -0.000000202 -0.000000122 35 1 -0.000000015 0.000000948 0.000000414 36 1 0.000000013 0.000000302 0.000000106 37 1 0.000000139 -0.000000474 -0.000000115 38 1 0.000000016 -0.000001174 -0.000000505 39 1 -0.000000622 -0.000001317 -0.000000957 40 1 -0.000000502 -0.000000601 -0.000000576 41 1 -0.000000334 0.000000018 -0.000000132 42 1 -0.000000159 0.000001031 0.000000387 43 1 0.000000214 0.000001380 0.000000739 44 1 0.000000611 0.000000446 0.000000648 45 1 0.000000554 0.000000081 0.000000303 46 1 -0.000000760 0.000000529 -0.000000222 47 1 -0.000000779 0.000001038 -0.000000019 48 1 -0.000000690 0.000000997 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000051 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= -1.91D-11 DEPred=-2.16D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.88513945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.031622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979467 6.699241 2 9 0 -1.993318 10.817170 2.790037 3 9 0 2.391332 9.345238 -0.041476 4 8 0 1.083778 8.428248 4.480557 5 7 0 1.110905 11.214539 5.090712 6 7 0 2.125530 10.941212 5.939056 7 7 0 2.681282 12.651147 4.565564 8 7 0 -0.489329 7.380103 6.492307 9 7 0 3.766287 4.199801 11.972322 10 6 0 3.039746 11.827493 5.584270 11 6 0 1.459767 12.231652 4.281608 12 6 0 -0.109697 10.439040 5.114165 13 6 0 -0.053195 9.196321 4.182570 14 6 0 -1.352530 8.344515 4.379678 15 6 0 -1.369749 7.119392 3.455921 16 6 0 -1.475310 7.895678 5.810243 17 6 0 -2.183650 7.277657 8.054297 18 6 0 -0.864031 7.030402 7.772166 19 6 0 2.981169 4.681849 11.262193 20 6 0 0.123639 6.433672 8.681927 21 6 0 -0.110581 6.362886 10.063663 22 6 0 0.820026 5.787037 10.912854 23 6 0 2.016335 5.273703 10.389926 24 6 0 2.265925 5.345698 9.012287 25 6 0 1.325499 5.920955 8.171945 26 6 0 0.071826 9.645958 2.730734 27 6 0 1.188355 9.284800 1.974630 28 6 0 1.303024 9.709455 0.659612 29 6 0 0.339175 10.493155 0.044167 30 6 0 -0.779364 10.860560 0.785697 31 6 0 -0.891913 10.436118 2.099972 32 1 0 3.997292 11.884475 6.084732 33 1 0 0.801798 12.632164 3.523092 34 1 0 0.898477 7.980575 5.330078 35 1 0 -2.210878 8.979444 4.143989 36 1 0 -2.733846 7.070013 8.960870 37 1 0 -1.020679 6.776263 10.485665 38 1 0 0.630839 5.739755 11.979821 39 1 0 3.190888 4.948690 8.607845 40 1 0 1.514004 5.969819 7.105386 41 1 0 1.960987 8.672030 2.421736 42 1 0 0.462296 10.806138 -0.986512 43 1 0 -1.565888 11.471810 0.357052 44 1 0 -0.941703 11.087867 4.836175 45 1 0 -0.251741 10.115176 6.146552 46 1 0 -0.490048 6.497025 3.635558 47 1 0 -2.265128 6.519467 3.637549 48 1 0 -1.371479 7.427380 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246567 4.795764 0.000000 5 N 5.447018 3.884225 5.610091 2.852445 0.000000 6 N 5.938707 5.186195 6.195525 3.086658 1.350503 7 N 7.633030 5.326148 5.677845 4.515764 2.192192 8 N 2.556052 5.270884 7.406097 2.760509 4.384988 9 N 9.349224 12.699488 13.141436 9.011224 10.179104 10 C 7.218951 5.844674 6.183125 4.074170 2.083204 11 C 6.596126 4.018624 5.280933 3.827119 1.345686 12 C 4.088702 3.015391 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882668 1.404080 2.500611 14 C 2.848729 3.008587 5.879162 2.439833 3.848522 15 C 3.715538 3.808649 5.597491 2.963576 5.059290 16 C 1.737227 4.233804 7.162036 2.932682 4.268615 17 C 1.714636 6.346402 9.526116 4.977104 5.927561 18 C 2.543225 6.358971 8.775468 4.072176 5.347670 19 C 8.188864 11.582967 12.242060 7.976602 9.179385 20 C 3.982864 7.642705 9.471927 4.748864 6.060380 21 C 4.699270 8.734472 10.829027 6.071514 7.054135 22 C 6.073827 9.959785 11.624420 6.958448 7.964907 23 C 6.764675 10.225735 11.204113 6.763243 8.012179 24 C 6.297186 9.316359 9.898619 5.606796 7.152350 25 C 4.981853 7.997025 8.962254 4.468925 6.128792 26 C 5.267968 2.374883 3.627077 2.359819 3.018215 27 C 6.424969 3.624374 2.348508 2.650337 3.666041 28 C 7.595403 4.078187 1.344839 4.035986 4.683677 29 C 7.844069 3.617362 2.352956 4.949731 5.155927 30 C 6.931798 2.343703 3.610226 4.799941 4.715037 31 C 5.611427 1.354431 4.068847 3.688101 3.682627 32 H 8.006682 6.919650 6.823287 4.796608 3.125399 33 H 6.777015 3.412366 5.102611 4.320783 2.136033 34 H 4.099366 4.781272 5.739731 0.977974 3.249761 35 H 2.845821 2.292980 6.231554 3.357359 4.114144 36 H 2.448617 7.257324 10.605957 6.040882 6.851082 37 H 4.423457 8.746294 11.360552 6.574124 7.303935 38 H 6.770109 10.822129 12.673216 7.979480 8.812693 39 H 7.122449 9.755098 9.735485 5.794975 7.480469 40 H 4.926404 7.377016 7.952408 3.621974 5.632805 41 H 6.561007 4.513734 2.589559 2.251148 3.782912 42 H 8.877531 4.504718 2.597788 5.994118 6.125368 43 H 7.374191 2.555516 4.510069 5.769514 5.444166 44 H 4.150766 2.316431 6.159330 3.361936 2.072205 45 H 3.497302 3.846047 6.772763 2.721190 2.044554 46 H 4.208512 4.651707 5.471311 2.630698 5.189939 47 H 3.463532 4.388896 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194510 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975808 0.000000 11 C 2.203544 1.322387 5.676592 11.356837 2.087248 12 C 2.434926 3.603324 3.376462 10.049163 3.473873 13 C 3.297989 4.422655 2.970479 10.011688 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172184 10.364939 6.792623 16 C 4.717830 6.437466 1.305063 8.894103 5.991324 17 C 6.038619 8.044453 2.306737 7.760533 7.354312 18 C 5.252829 7.378639 1.378670 6.862468 6.560369 19 C 8.261207 10.413668 6.486659 1.163213 9.127019 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555429 8.807146 3.732662 4.832392 7.736372 22 C 7.280696 9.532491 4.877859 3.510305 8.355123 23 C 7.207137 9.422952 5.089863 2.592214 8.191084 24 C 6.385471 8.562444 4.252120 3.510837 7.373179 25 C 5.552372 7.754974 2.871219 4.833496 6.672474 26 C 4.023520 4.382582 4.427011 11.345335 4.659432 27 C 4.397575 4.502673 5.181882 11.508987 4.787738 28 C 5.483271 5.080316 6.531366 12.821909 5.635116 29 C 6.175883 5.530410 7.208053 13.915182 6.306051 30 C 5.916251 5.428598 6.690523 13.790186 6.208612 31 C 4.909037 4.873728 5.365996 12.571944 5.434537 32 H 2.101061 2.151171 6.370655 9.683558 1.081944 33 H 3.232408 2.149318 6.169878 12.299692 3.147119 34 H 3.262191 5.057383 1.907183 8.163209 4.410037 35 H 5.086771 6.131261 3.322081 10.947798 6.144497 36 H 6.908768 8.932602 3.350793 7.717427 8.207887 37 H 6.922217 9.125041 4.073557 5.635898 8.125617 38 H 8.110494 10.341318 5.835951 3.493214 9.152402 39 H 6.645882 8.713643 4.891959 3.494514 7.515503 40 H 5.142863 7.242471 2.525492 5.647372 6.241316 41 H 4.189009 4.576920 4.923685 10.699235 4.595899 42 H 7.123768 6.257276 8.281065 14.916146 7.131731 43 H 6.713186 6.094331 7.452678 14.704717 6.975828 44 H 3.262786 3.955135 4.085943 10.978853 4.118085 45 H 2.525234 4.187278 2.767060 9.223655 3.752609 46 H 5.647845 6.985375 2.990124 9.638219 6.683623 47 H 6.642789 7.932571 3.470418 10.546433 7.752841 48 H 6.086691 6.954837 4.179220 11.326927 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789572 4.817716 3.915581 4.672531 18 C 6.681095 4.387802 4.270112 3.670762 4.346681 19 C 10.394362 8.972009 8.927983 8.919926 9.263368 20 C 7.400312 5.369017 5.282775 4.933532 5.478281 21 C 8.386929 6.411908 6.528315 6.146298 6.769052 22 C 9.269075 7.492017 7.594897 7.344595 7.885185 23 C 9.275471 7.683383 7.628968 7.543356 7.934265 24 C 8.393186 6.839668 6.597861 6.599029 6.872941 25 C 7.414692 5.641179 5.342652 5.237057 5.562508 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752300 3.588020 2.534615 3.622773 3.664302 28 C 4.416436 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090118 4.354551 5.125932 5.093404 30 C 4.372071 4.400201 3.851722 4.424444 4.634112 31 C 3.676123 3.114038 2.564715 3.127944 3.614914 32 H 3.132223 4.460789 5.220233 6.637704 7.643415 33 H 1.081055 2.858694 3.601519 4.874300 5.925436 34 H 4.414295 2.665912 1.923667 2.470374 3.065771 35 H 4.906061 2.736169 2.168899 1.093365 2.154236 36 H 8.131691 5.747490 5.877008 4.951738 5.671654 37 H 8.625787 6.564970 6.820682 6.312893 7.046765 38 H 10.104174 8.352778 8.556452 8.275307 8.863556 39 H 8.646077 7.296821 6.938984 7.074720 7.214823 40 H 6.869296 5.155124 4.627017 4.613641 4.791258 41 H 4.047377 3.828737 2.726233 3.862667 3.817595 42 H 5.547984 6.138420 5.438442 6.176502 6.056707 43 H 5.013391 5.081066 4.701136 5.099708 5.346494 44 H 2.717139 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732914 4.179014 46 H 6.091397 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290406 6.763000 27 C 4.872032 7.236117 6.550268 10.519513 7.365486 28 C 6.126820 8.529473 7.903282 11.853595 8.745241 29 C 6.579276 8.992567 8.553381 12.907189 9.546558 30 C 5.875451 8.224461 7.967937 12.730870 9.097428 31 C 4.534347 6.862832 6.616152 11.491679 7.770010 32 H 6.777552 7.956507 7.074031 8.928406 7.173692 33 H 5.731543 7.623350 7.225604 11.307115 8.092884 34 H 2.423351 4.173125 3.158014 7.099942 3.772025 35 H 2.119436 4.264661 4.333178 9.802831 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592438 2.152616 41 H 4.888030 7.130781 6.269192 9.752743 6.897542 42 H 7.643361 10.059197 9.629630 13.924166 10.616584 43 H 6.521826 8.787499 8.671944 13.627230 9.876279 44 H 3.379884 5.139693 5.008902 9.885327 6.130766 45 H 2.556638 3.927248 3.540247 8.132806 4.485812 46 H 2.766988 4.796137 4.187586 8.573784 5.083942 47 H 2.690421 4.482093 4.395359 9.435871 5.582053 48 H 3.436362 5.706846 5.403192 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077343 9.031110 7.922387 6.712237 27 C 8.698119 9.605304 9.359041 8.136725 7.052728 28 C 10.081368 10.988522 10.717449 9.472947 8.413584 29 C 10.846738 11.853571 11.708556 10.518358 9.377560 30 C 10.332328 11.439318 11.457317 10.361673 9.131638 31 C 8.978980 10.109975 10.189788 9.146826 7.884953 32 H 7.949494 8.401460 8.133953 7.370469 6.859921 33 H 9.105787 10.072968 10.137823 9.239454 8.180857 34 H 5.103130 5.998762 5.846265 4.729815 3.535617 35 H 6.804423 8.074366 8.403188 7.546270 6.171284 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040136 8.662779 7.388696 6.406026 42 H 11.923802 12.919530 12.745439 11.534533 10.415732 43 H 11.065140 12.224328 12.325072 11.274978 10.012226 44 H 7.095269 8.254000 8.567301 7.791103 6.554735 45 H 5.426174 6.526799 6.825705 6.107290 4.917458 46 H 6.440693 7.428285 7.307528 6.150622 4.920048 47 H 6.779493 7.936289 8.091813 7.127130 5.814771 48 H 7.831953 8.934991 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627570 5.616170 6.435970 7.197640 7.207261 33 H 3.174604 3.708370 4.122253 4.110024 3.623808 34 H 3.195848 3.611657 4.996593 5.879349 5.635679 35 H 2.766273 4.044026 5.002130 5.059905 4.106818 36 H 7.302183 8.312430 9.600721 10.033392 9.220721 37 H 8.340723 9.143867 10.514491 11.166440 10.527540 38 H 10.055671 10.629300 12.014886 12.850670 12.390308 39 H 8.144526 8.173831 9.455333 10.592920 10.578237 40 H 5.893340 6.117173 7.455025 8.467681 8.313685 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997078 4.937863 4.995765 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324183 3.653410 4.731920 5.436429 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471505 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041090 4.991175 0.000000 35 H 2.835415 7.123697 4.775363 3.474571 0.000000 36 H 7.860999 8.761246 8.544456 5.215893 5.207856 37 H 9.150463 8.404883 9.278492 5.631483 6.818169 38 H 11.044728 9.156564 10.911040 7.022249 8.942662 39 H 9.441056 7.424385 9.518310 5.019086 8.084062 40 H 7.126741 6.495507 7.597823 2.752041 5.630494 41 H 3.369656 5.280518 4.270757 3.172616 4.523839 42 H 3.390749 7.978815 4.877105 6.933497 6.066689 43 H 2.136509 7.995347 4.120215 6.556890 4.579169 44 H 2.813194 5.156272 2.673730 3.644924 2.556438 45 H 4.109457 4.603099 3.785197 2.558546 3.022972 46 H 4.246878 7.426930 6.270681 2.645812 3.063032 47 H 4.426062 8.601739 6.839897 3.874002 2.512153 48 H 3.062201 7.887411 5.749557 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207812 8.804045 10.085857 7.324197 5.425709 42 H 11.096142 12.249488 13.922013 11.567480 9.485509 43 H 9.734764 11.177398 13.144232 11.543552 9.235673 44 H 6.030592 7.107243 9.061284 8.306220 6.113447 45 H 4.832623 5.528789 7.345086 6.678490 4.606648 46 H 5.807055 6.876301 8.453199 6.377324 4.041520 47 H 5.372201 6.965005 8.864991 7.545813 5.158473 48 H 6.702992 8.111929 9.924023 8.087217 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494508 6.390536 6.054297 4.766687 4.410544 47 H 4.896098 6.869959 5.981329 4.904940 4.824722 48 H 3.557342 5.128179 4.538683 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662418679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000008 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000774 0.000000248 2 9 0.000000361 0.000001072 0.000000695 3 9 -0.000000432 0.000000336 -0.000000146 4 8 -0.000000199 -0.000000095 -0.000000036 5 7 0.000000706 0.000000045 0.000000281 6 7 0.000000869 -0.000000704 0.000000216 7 7 0.000000910 -0.000000480 0.000000362 8 7 -0.000000250 0.000000072 0.000000045 9 7 -0.000000373 -0.000002094 -0.000001114 10 6 0.000000928 -0.000000830 0.000000269 11 6 0.000000996 -0.000000121 0.000000393 12 6 0.000000403 0.000000074 0.000000412 13 6 0.000000101 0.000000343 0.000000099 14 6 -0.000000161 0.000000668 0.000000187 15 6 -0.000000620 0.000000783 -0.000000066 16 6 -0.000000050 0.000000515 0.000000092 17 6 0.000000067 0.000000269 0.000000120 18 6 -0.000000092 -0.000000124 -0.000000087 19 6 -0.000000420 -0.000001691 -0.000001028 20 6 -0.000000219 -0.000000473 -0.000000276 21 6 0.000000003 -0.000000630 -0.000000362 22 6 -0.000000059 -0.000001040 -0.000000536 23 6 -0.000000352 -0.000001274 -0.000000762 24 6 -0.000000467 -0.000001149 -0.000000778 25 6 -0.000000408 -0.000000760 -0.000000514 26 6 -0.000000046 0.000000551 0.000000160 27 6 -0.000000268 0.000000381 0.000000028 28 6 -0.000000250 0.000000477 0.000000174 29 6 -0.000000137 0.000000919 0.000000273 30 6 0.000000064 0.000001114 0.000000502 31 6 0.000000174 0.000000853 0.000000611 32 1 0.000001028 -0.000001130 0.000000112 33 1 0.000000953 0.000000162 0.000000674 34 1 -0.000000217 -0.000000078 -0.000000205 35 1 -0.000000038 0.000000947 0.000000382 36 1 0.000000032 0.000000274 0.000000172 37 1 0.000000128 -0.000000436 -0.000000126 38 1 0.000000034 -0.000001168 -0.000000511 39 1 -0.000000631 -0.000001352 -0.000000953 40 1 -0.000000531 -0.000000621 -0.000000579 41 1 -0.000000358 0.000000073 -0.000000215 42 1 -0.000000161 0.000001048 0.000000344 43 1 0.000000183 0.000001402 0.000000722 44 1 0.000000674 0.000000477 0.000000551 45 1 0.000000522 0.000000041 0.000000369 46 1 -0.000000830 0.000000546 -0.000000243 47 1 -0.000000806 0.000001043 -0.000000005 48 1 -0.000000696 0.000000987 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 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 0.000000214 RMS 0.000000044 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= 4.41D-11 DEPred=-1.03D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.01112691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87230 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.408433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979476 6.699242 2 9 0 -1.993319 10.817162 2.790035 3 9 0 2.391338 9.345248 -0.041475 4 8 0 1.083784 8.428252 4.480560 5 7 0 1.110897 11.214548 5.090710 6 7 0 2.125526 10.941225 5.939050 7 7 0 2.681261 12.651172 4.565567 8 7 0 -0.489324 7.380100 6.492307 9 7 0 3.766274 4.199773 11.972321 10 6 0 3.039734 11.827515 5.584268 11 6 0 1.459749 12.231668 4.281611 12 6 0 -0.109700 10.439041 5.114163 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344511 4.379677 15 6 0 -1.369735 7.119385 3.455922 16 6 0 -1.475304 7.895677 5.810242 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030404 7.772167 19 6 0 2.981159 4.681827 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362915 10.063668 22 6 0 0.820039 5.787060 10.912859 23 6 0 2.016329 5.273689 10.389926 24 6 0 2.265905 5.345653 9.012283 25 6 0 1.325483 5.920916 8.171941 26 6 0 0.071829 9.645959 2.730734 27 6 0 1.188361 9.284805 1.974630 28 6 0 1.303028 9.709460 0.659612 29 6 0 0.339175 10.493156 0.044166 30 6 0 -0.779366 10.860556 0.785695 31 6 0 -0.891912 10.436114 2.099971 32 1 0 3.997280 11.884503 6.084729 33 1 0 0.801776 12.632177 3.523098 34 1 0 0.898482 7.980578 5.330080 35 1 0 -2.210873 8.979436 4.143984 36 1 0 -2.733838 7.070026 8.960874 37 1 0 -1.020648 6.776324 10.485672 38 1 0 0.630864 5.739803 11.979829 39 1 0 3.190854 4.948615 8.607837 40 1 0 1.513977 5.969757 7.105379 41 1 0 1.960996 8.672039 2.421736 42 1 0 0.462296 10.806139 -0.986513 43 1 0 -1.565892 11.471802 0.357050 44 1 0 -0.941709 11.087863 4.836171 45 1 0 -0.251743 10.115177 6.146551 46 1 0 -0.490033 6.497021 3.635564 47 1 0 -2.265113 6.519459 3.637549 48 1 0 -1.371463 7.427371 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927418 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795767 0.000000 5 N 5.447007 3.884221 5.610092 2.852448 0.000000 6 N 5.938700 5.186190 6.195521 3.086657 1.350503 7 N 7.633017 5.326143 5.677853 4.515773 2.192192 8 N 2.556052 5.270883 7.406101 2.760511 4.384994 9 N 9.349223 12.699492 13.141448 9.011231 10.179129 10 C 7.218942 5.844670 6.183126 4.074174 2.083204 11 C 6.596112 4.018620 5.280942 3.827127 1.345686 12 C 4.088691 3.015388 5.833711 2.422628 1.446312 13 C 4.036801 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346395 9.526118 4.977103 5.927554 18 C 2.543225 6.358967 8.775472 4.072177 5.347672 19 C 8.188863 11.582970 12.242070 7.976608 9.179407 20 C 3.982864 7.642703 9.471932 4.748866 6.060389 21 C 4.699271 8.734461 10.829023 6.071506 7.054121 22 C 6.073827 9.959777 11.624419 6.958443 7.964900 23 C 6.764674 10.225737 11.204122 6.763248 8.012197 24 C 6.297184 9.316370 9.898638 5.606812 7.152392 25 C 4.981851 7.997035 8.962271 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018215 27 C 6.424967 3.624374 2.348508 2.650340 3.666041 28 C 7.595401 4.078187 1.344839 4.035988 4.683677 29 C 7.844065 3.617362 2.352956 4.949733 5.155926 30 C 6.931792 2.343703 3.610226 4.799942 4.715035 31 C 5.611420 1.354431 4.068847 3.688101 3.682625 32 H 8.006674 6.919645 6.823287 4.796612 3.125399 33 H 6.776999 3.412362 5.102626 4.320792 2.136033 34 H 4.099364 4.781270 5.739734 0.977974 3.249766 35 H 2.845820 2.292977 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605959 6.040881 6.851075 37 H 4.423458 8.746273 11.360539 6.574107 7.303899 38 H 6.770110 10.822117 12.673210 7.979470 8.812674 39 H 7.122447 9.755117 9.735513 5.795001 7.480529 40 H 4.926400 7.377035 7.952435 3.622008 5.632868 41 H 6.561008 4.513734 2.589559 2.251152 3.782914 42 H 8.877527 4.504718 2.597788 5.994120 6.125367 43 H 7.374183 2.555516 4.510069 5.769515 5.444163 44 H 4.150751 2.316427 6.159330 3.361936 2.072204 45 H 3.497289 3.846045 6.772764 2.721190 2.044555 46 H 4.208517 4.651709 5.471317 2.630699 5.189941 47 H 3.463542 4.388896 6.572888 3.945792 5.962632 48 H 4.611350 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194541 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975848 0.000000 11 C 2.203544 1.322386 5.676599 11.356866 2.087248 12 C 2.434926 3.603324 3.376465 10.049177 3.473873 13 C 3.297987 4.422658 2.970482 10.011695 4.295826 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743626 6.945686 3.172180 10.364930 6.792625 16 C 4.717831 6.437466 1.305063 8.894102 5.991325 17 C 6.038616 8.044446 2.306737 7.760531 7.354308 18 C 5.252833 7.378643 1.378670 6.862467 6.560375 19 C 8.261235 10.413702 6.486658 1.163213 9.127054 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555417 8.807132 3.732659 4.832392 7.736359 22 C 7.280692 9.532486 4.877856 3.510305 8.355120 23 C 7.207162 9.422980 5.089862 2.592214 8.191114 24 C 6.385522 8.562500 4.252122 3.510837 7.373238 25 C 5.552420 7.755025 2.871221 4.833496 6.672527 26 C 4.023516 4.382585 4.427013 11.345342 4.659431 27 C 4.397571 4.502680 5.181885 11.508997 4.787738 28 C 5.483267 5.080322 6.531369 12.821919 5.635116 29 C 6.175879 5.530413 7.208055 13.915192 6.306050 30 C 5.916246 5.428598 6.690524 13.790194 6.208609 31 C 4.909033 4.873727 5.365997 12.571951 5.434534 32 H 2.101061 2.151171 6.370666 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262194 5.057393 1.907185 8.163215 4.410045 35 H 5.086771 6.131260 3.322082 10.947800 6.144497 36 H 6.908764 8.932593 3.350793 7.717423 8.207881 37 H 6.922180 9.124999 4.073551 5.635899 8.125577 38 H 8.110475 10.341297 5.835948 3.493214 9.152382 39 H 6.645955 8.713726 4.891962 3.494513 7.515589 40 H 5.142938 7.242548 2.525498 5.647372 6.241398 41 H 4.189006 4.576930 4.923690 10.699246 4.595901 42 H 7.123764 6.257279 8.281067 14.916156 7.131729 43 H 6.713182 6.094328 7.452677 14.704724 6.975824 44 H 3.262787 3.955133 4.085945 10.978867 4.118084 45 H 2.525237 4.187278 2.767063 9.223669 3.752610 46 H 5.647845 6.985384 2.990119 9.638206 6.683627 47 H 6.642788 7.932575 3.470414 10.546421 7.752843 48 H 6.086689 6.954841 4.179217 11.326918 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387801 4.270112 3.670762 4.346680 19 C 10.394388 8.972022 8.927990 8.919926 9.263359 20 C 7.400321 5.369021 5.282778 4.933532 5.478277 21 C 8.386914 6.411895 6.528308 6.146295 6.769052 22 C 9.269069 7.492010 7.594892 7.344593 7.885182 23 C 9.275493 7.683393 7.628973 7.543355 7.934257 24 C 8.393232 6.839695 6.597877 6.599031 6.872929 25 C 7.414734 5.641206 5.342669 5.237060 5.562496 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534616 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125931 5.093406 30 C 4.372071 4.400200 3.851721 4.424442 4.634113 31 C 3.676123 3.114036 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220234 6.637706 7.643417 33 H 1.081055 2.858693 3.601524 4.874302 5.925441 34 H 4.414303 2.665913 1.923667 2.470372 3.065768 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877006 4.951738 5.671658 37 H 8.625748 6.564939 6.820665 6.312886 7.046768 38 H 10.104154 8.352762 8.556442 8.275303 8.863556 39 H 8.646145 7.296862 6.939008 7.074724 7.214807 40 H 6.869362 5.155169 4.627045 4.613646 4.791239 41 H 4.047386 3.828739 2.726234 3.862669 3.817597 42 H 5.547988 6.138419 5.438442 6.176501 6.056709 43 H 5.013390 5.081064 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223401 45 H 3.299506 1.091278 2.177370 2.732914 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247906 5.756127 10.290412 6.763002 27 C 4.872033 7.236118 6.550271 10.519522 7.365490 28 C 6.126820 8.529473 7.903284 11.853604 8.745245 29 C 6.579275 8.992566 8.553382 12.907197 9.546560 30 C 5.875449 8.224458 7.967936 12.730877 9.097430 31 C 4.534344 6.862827 6.616150 11.491684 7.770011 32 H 6.777554 7.956505 7.074039 8.928447 7.173709 33 H 5.731540 7.623340 7.225604 11.307138 8.092891 34 H 2.423350 4.173124 3.158015 7.099948 3.772027 35 H 2.119436 4.264661 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130784 6.269196 9.752753 6.897548 42 H 7.643360 10.059195 9.629630 13.924175 10.616587 43 H 6.521823 8.787493 8.671942 13.627236 9.876279 44 H 3.379880 5.139684 5.008900 9.885339 6.130769 45 H 2.556635 3.927240 3.540246 8.132819 4.485816 46 H 2.766988 4.796140 4.187583 8.573772 5.083936 47 H 2.690422 4.482098 4.395358 9.435859 5.582048 48 H 3.436362 5.706849 5.403190 10.241508 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036390 9.077339 9.031116 7.922402 6.712252 27 C 8.698113 9.605301 9.359048 8.136742 7.052745 28 C 10.081363 10.988520 10.717456 9.472964 8.413600 29 C 10.846731 11.853567 11.708562 10.518374 9.377575 30 C 10.332320 11.439313 11.457322 10.361687 9.131651 31 C 8.978971 10.109969 10.189792 9.146839 7.884966 32 H 7.949482 8.401459 8.133987 7.370535 6.859980 33 H 9.105771 10.072961 10.137841 9.239495 8.180895 34 H 5.103123 5.998758 5.846270 4.729830 3.535635 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247577 9.040135 8.662788 7.388716 6.406045 42 H 11.923796 12.919527 12.745446 11.534549 10.415747 43 H 11.065131 12.224322 12.325076 11.274991 10.012238 44 H 7.095256 8.253993 8.567310 7.791128 6.554759 45 H 5.426160 6.526791 6.825716 6.107318 4.917487 46 H 6.440691 7.428281 7.307517 6.150606 4.920033 47 H 6.779497 7.936290 8.091803 7.127111 5.814752 48 H 7.831952 8.934988 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627568 5.616170 6.435969 7.197637 7.207258 33 H 3.174612 3.708382 4.122266 4.110034 3.623813 34 H 3.195849 3.611659 4.996595 5.879350 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302181 8.312430 9.600721 10.033390 9.220717 37 H 8.340706 9.143852 10.514477 11.166424 10.527522 38 H 10.055662 10.629292 12.014878 12.850661 12.390298 39 H 8.144550 8.173858 9.455359 10.592945 10.578260 40 H 5.893367 6.117201 7.455051 8.467705 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937863 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471501 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434949 5.041098 4.991183 0.000000 35 H 2.835412 7.123698 4.775361 3.474569 0.000000 36 H 7.860995 8.761241 8.544443 5.215892 5.207856 37 H 9.150444 8.404843 9.278453 5.631467 6.818163 38 H 11.044717 9.156544 10.911019 7.022240 8.942659 39 H 9.441078 7.424483 9.518372 5.019110 8.084068 40 H 7.126764 6.495594 7.597882 2.752076 5.630500 41 H 3.369655 5.280520 4.270771 3.172619 4.523839 42 H 3.390749 7.978812 4.877115 6.933498 6.066686 43 H 2.136509 7.995343 4.120216 6.556890 4.579166 44 H 2.813192 5.156272 2.673726 3.644924 2.556436 45 H 4.109456 4.603100 3.785195 2.558546 3.022974 46 H 4.246882 7.426934 6.270691 2.645808 3.063032 47 H 4.426061 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887411 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804033 10.085851 7.324226 5.425741 42 H 11.096140 12.249472 13.922004 11.567505 9.485533 43 H 9.734758 11.177378 13.144220 11.543573 9.235693 44 H 6.030582 7.107212 9.061268 8.306257 6.113486 45 H 4.832614 5.528755 7.345068 6.678531 4.606694 46 H 5.807058 6.876304 8.453198 6.377303 4.041495 47 H 5.372207 6.965017 8.864997 7.545786 5.158443 48 H 6.702996 8.111930 9.924022 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089806 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869959 5.981328 4.904938 4.824721 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657823787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000008 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2820 2699. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 0.000000692 0.000000380 2 9 0.000000288 0.000001135 0.000000648 3 9 -0.000000471 0.000000329 -0.000000103 4 8 -0.000000123 -0.000000003 -0.000000186 5 7 0.000000741 -0.000000294 0.000000391 6 7 0.000000644 -0.000000476 0.000000160 7 7 0.000001161 -0.000000516 0.000000356 8 7 -0.000000124 0.000000041 -0.000000176 9 7 -0.000000384 -0.000002077 -0.000001130 10 6 0.000000973 -0.000000818 0.000000216 11 6 0.000000812 -0.000000141 0.000000556 12 6 0.000000585 0.000000272 0.000000329 13 6 -0.000000004 0.000000325 0.000000229 14 6 -0.000000202 0.000000630 0.000000166 15 6 -0.000000676 0.000000843 0.000000020 16 6 -0.000000265 0.000000420 0.000000148 17 6 -0.000000089 0.000000300 0.000000077 18 6 -0.000000165 0.000000014 -0.000000104 19 6 -0.000000569 -0.000001586 -0.000001157 20 6 -0.000000178 -0.000000467 -0.000000396 21 6 -0.000000040 -0.000000678 -0.000000199 22 6 0.000000015 -0.000001117 -0.000000553 23 6 -0.000000190 -0.000001365 -0.000000678 24 6 -0.000000472 -0.000001143 -0.000000609 25 6 -0.000000337 -0.000000741 -0.000000576 26 6 0.000000013 0.000000500 0.000000270 27 6 -0.000000187 0.000000303 0.000000023 28 6 -0.000000291 0.000000573 -0.000000006 29 6 -0.000000102 0.000000884 0.000000375 30 6 0.000000089 0.000001082 0.000000561 31 6 0.000000062 0.000000966 0.000000360 32 1 0.000001049 -0.000001151 0.000000096 33 1 0.000000918 0.000000211 0.000000604 34 1 -0.000000125 -0.000000191 -0.000000125 35 1 -0.000000037 0.000000943 0.000000410 36 1 0.000000008 0.000000294 0.000000127 37 1 0.000000114 -0.000000475 -0.000000121 38 1 -0.000000001 -0.000001177 -0.000000530 39 1 -0.000000637 -0.000001296 -0.000000966 40 1 -0.000000508 -0.000000587 -0.000000582 41 1 -0.000000326 0.000000020 -0.000000146 42 1 -0.000000159 0.000001035 0.000000383 43 1 0.000000210 0.000001386 0.000000737 44 1 0.000000638 0.000000455 0.000000632 45 1 0.000000548 0.000000061 0.000000314 46 1 -0.000000787 0.000000539 -0.000000228 47 1 -0.000000789 0.000001042 -0.000000013 48 1 -0.000000693 0.000001002 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 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= -1.86D-11 DEPred=-8.41D-12 R= 2.22D+00 Trust test= 2.22D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.52155928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.569724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979466 6.699242 2 9 0 -1.993317 10.817173 2.790038 3 9 0 2.391328 9.345233 -0.041478 4 8 0 1.083778 8.428248 4.480557 5 7 0 1.110908 11.214539 5.090710 6 7 0 2.125532 10.941213 5.939056 7 7 0 2.681289 12.651142 4.565559 8 7 0 -0.489329 7.380106 6.492309 9 7 0 3.766287 4.199803 11.972323 10 6 0 3.039750 11.827490 5.584268 11 6 0 1.459773 12.231649 4.281604 12 6 0 -0.109695 10.439041 5.114164 13 6 0 -0.053195 9.196322 4.182570 14 6 0 -1.352530 8.344517 4.379680 15 6 0 -1.369752 7.119394 3.455922 16 6 0 -1.475310 7.895680 5.810244 17 6 0 -2.183651 7.277656 8.054298 18 6 0 -0.864032 7.030402 7.772167 19 6 0 2.981169 4.681851 11.262194 20 6 0 0.123639 6.433673 8.681928 21 6 0 -0.110588 6.362871 10.063662 22 6 0 0.820019 5.787022 10.912853 23 6 0 2.016335 5.273705 10.389927 24 6 0 2.265932 5.345715 9.012290 25 6 0 1.325505 5.920970 8.171948 26 6 0 0.071825 9.645958 2.730734 27 6 0 1.188353 9.284798 1.974629 28 6 0 1.303021 9.709452 0.659611 29 6 0 0.339172 10.493153 0.044166 30 6 0 -0.779366 10.860560 0.785697 31 6 0 -0.891913 10.436119 2.099972 32 1 0 3.997295 11.884472 6.084731 33 1 0 0.801806 12.632159 3.523086 34 1 0 0.898477 7.980576 5.330079 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733847 7.070011 8.960869 37 1 0 -1.020693 6.776236 10.485663 38 1 0 0.630826 5.739729 11.979818 39 1 0 3.190901 4.948718 8.607850 40 1 0 1.514017 5.969845 7.105391 41 1 0 1.960985 8.672027 2.421735 42 1 0 0.462293 10.806136 -0.986513 43 1 0 -1.565889 11.471811 0.357052 44 1 0 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6.346404 9.526116 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347672 19 C 8.188864 11.582966 12.242060 7.976602 9.179384 20 C 3.982864 7.642705 9.471927 4.748865 6.060382 21 C 4.699270 8.734476 10.829031 6.071520 7.054146 22 C 6.073826 9.959789 11.624424 6.958453 7.964916 23 C 6.764675 10.225735 11.204114 6.763243 8.012179 24 C 6.297187 9.316356 9.898616 5.606791 7.152340 25 C 4.981854 7.997021 8.962250 4.468920 6.128781 26 C 5.267969 2.374883 3.627077 2.359819 3.018216 27 C 6.424969 3.624374 2.348508 2.650337 3.666042 28 C 7.595402 4.078187 1.344839 4.035986 4.683678 29 C 7.844069 3.617362 2.352956 4.949731 5.155927 30 C 6.931798 2.343703 3.610226 4.799941 4.715037 31 C 5.611428 1.354431 4.068847 3.688101 3.682628 32 H 8.006685 6.919651 6.823291 4.796608 3.125399 33 H 6.777019 3.412366 5.102605 4.320779 2.136033 34 H 4.099367 4.781272 5.739731 0.977974 3.249760 35 H 2.845821 2.292980 6.231553 3.357358 4.114143 36 H 2.448617 7.257325 10.605957 6.040883 6.851087 37 H 4.423456 8.746303 11.360560 6.574134 7.303956 38 H 6.770108 10.822136 12.673223 7.979487 8.812708 39 H 7.122450 9.755091 9.735478 5.794967 7.480451 40 H 4.926405 7.377008 7.952399 3.621961 5.632783 41 H 6.561007 4.513734 2.589559 2.251148 3.782913 42 H 8.877531 4.504718 2.597788 5.994118 6.125369 43 H 7.374192 2.555516 4.510069 5.769514 5.444167 44 H 4.150770 2.316430 6.159331 3.361936 2.072205 45 H 3.497306 3.846047 6.772764 2.721191 2.044554 46 H 4.208510 4.651707 5.471309 2.630698 5.189938 47 H 3.463528 4.388897 6.572884 3.945793 5.962632 48 H 4.611342 3.467517 4.882060 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194508 11.289929 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975806 0.000000 11 C 2.203544 1.322387 5.676591 11.356835 2.087248 12 C 2.434926 3.603324 3.376462 10.049163 3.473873 13 C 3.297990 4.422653 2.970479 10.011688 4.295825 14 C 4.612093 5.903665 2.477581 10.051327 5.733608 15 C 5.743628 6.945679 3.172185 10.364940 6.792623 16 C 4.717831 6.437466 1.305063 8.894103 5.991324 17 C 6.038622 8.044457 2.306736 7.760533 7.354316 18 C 5.252830 7.378641 1.378670 6.862467 6.560371 19 C 8.261205 10.413666 6.486658 1.163213 9.127016 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555442 8.807160 3.732663 4.832392 7.736386 22 C 7.280707 9.532502 4.877860 3.510305 8.355134 23 C 7.207137 9.422951 5.089863 2.592214 8.191083 24 C 6.385458 8.562430 4.252119 3.510836 7.373164 25 C 5.552359 7.754960 2.871217 4.833495 6.672458 26 C 4.023522 4.382581 4.427011 11.345335 4.659433 27 C 4.397578 4.502671 5.181882 11.508988 4.787739 28 C 5.483275 5.080314 6.531366 12.821910 5.635119 29 C 6.175886 5.530409 7.208053 13.915183 6.306053 30 C 5.916253 5.428598 6.690523 13.790187 6.208614 31 C 4.909039 4.873727 5.365996 12.571944 5.434538 32 H 2.101061 2.151171 6.370654 9.683555 1.081944 33 H 3.232408 2.149318 6.169877 12.299690 3.147119 34 H 3.262191 5.057380 1.907183 8.163209 4.410035 35 H 5.086770 6.131261 3.322081 10.947798 6.144497 36 H 6.908772 8.932607 3.350793 7.717428 8.207891 37 H 6.922239 9.125065 4.073559 5.635897 8.125640 38 H 8.110511 10.341337 5.835952 3.493214 9.152421 39 H 6.645860 8.713618 4.891957 3.494514 7.515477 40 H 5.142838 7.242444 2.525490 5.647371 6.241288 41 H 4.189013 4.576918 4.923685 10.699236 4.595900 42 H 7.123771 6.257276 8.281065 14.916147 7.131733 43 H 6.713188 6.094331 7.452678 14.704717 6.975830 44 H 3.262785 3.955136 4.085943 10.978853 4.118085 45 H 2.525234 4.187278 2.767060 9.223655 3.752609 46 H 5.647846 6.985373 2.990125 9.638220 6.683622 47 H 6.642789 7.932570 3.470418 10.546434 7.752841 48 H 6.086693 6.954835 4.179221 11.326928 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901111 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214555 4.789576 4.817717 3.915581 4.672530 18 C 6.681097 4.387804 4.270113 3.670763 4.346681 19 C 10.394360 8.972009 8.927983 8.919926 9.263369 20 C 7.400313 5.369018 5.282776 4.933532 5.478281 21 C 8.386941 6.411918 6.528321 6.146299 6.769050 22 C 9.269086 7.492025 7.594901 7.344597 7.885184 23 C 9.275471 7.683383 7.628968 7.543356 7.934266 24 C 8.393174 6.839661 6.597857 6.599028 6.872944 25 C 7.414679 5.641171 5.342647 5.237056 5.562511 26 C 3.319246 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664301 28 C 4.416433 4.729812 3.809707 4.770106 4.655263 29 C 4.715294 5.090118 4.354551 5.125932 5.093403 30 C 4.372070 4.400201 3.851722 4.424444 4.634111 31 C 3.676122 3.114038 2.564715 3.127944 3.614913 32 H 3.132223 4.460789 5.220233 6.637704 7.643415 33 H 1.081055 2.858694 3.601517 4.874299 5.925433 34 H 4.414292 2.665911 1.923667 2.470374 3.065772 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131696 5.747494 5.877009 4.951738 5.671652 37 H 8.625809 6.564987 6.820692 6.312896 7.046762 38 H 10.104191 8.352791 8.556459 8.275308 8.863554 39 H 8.646056 7.296809 6.938976 7.074718 7.214828 40 H 6.869272 5.155108 4.627006 4.613639 4.791263 41 H 4.047374 3.828738 2.726233 3.862666 3.817593 42 H 5.547983 6.138420 5.438442 6.176502 6.056706 43 H 5.013391 5.081066 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811254 4.223402 45 H 3.299508 1.091278 2.177370 2.732914 4.179015 46 H 6.091394 4.227343 2.788595 2.170439 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944587 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290406 6.763000 27 C 4.872032 7.236118 6.550269 10.519514 7.365486 28 C 6.126820 8.529473 7.903283 11.853595 8.745241 29 C 6.579276 8.992568 8.553382 12.907189 9.546558 30 C 5.875451 8.224462 7.967938 12.730870 9.097429 31 C 4.534347 6.862833 6.616153 11.491679 7.770011 32 H 6.777552 7.956510 7.074032 8.928403 7.173692 33 H 5.731543 7.623355 7.225606 11.307113 8.092885 34 H 2.423352 4.173126 3.158015 7.099942 3.772026 35 H 2.119436 4.264661 4.333178 9.802831 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866409 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408617 40 H 3.784484 4.035287 2.687841 4.592437 2.152616 41 H 4.888030 7.130781 6.269192 9.752743 6.897542 42 H 7.643361 10.059197 9.629630 13.924167 10.616585 43 H 6.521826 8.787500 8.671945 13.627230 9.876279 44 H 3.379885 5.139697 5.008904 9.885327 6.130768 45 H 2.556639 3.927253 3.540250 8.132806 4.485813 46 H 2.766988 4.796135 4.187586 8.573785 5.083942 47 H 2.690420 4.482089 4.395358 9.435871 5.582052 48 H 3.436362 5.706845 5.403192 10.241517 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790669 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036403 9.077348 9.031111 7.922383 6.712233 27 C 8.698124 9.605308 9.359042 8.136721 7.052724 28 C 10.081373 10.988527 10.717450 9.472944 8.413579 29 C 10.846742 11.853575 11.708557 10.518355 9.377556 30 C 10.332333 11.439323 11.457318 10.361670 9.131634 31 C 8.978985 10.109979 10.189788 9.146822 7.884949 32 H 7.949508 8.401472 8.133951 7.370452 6.859905 33 H 9.105799 10.072978 10.137822 9.239443 8.180846 34 H 5.103135 5.998766 5.846266 4.729811 3.535612 35 H 6.804424 8.074367 8.403188 7.546269 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040141 8.662780 7.388692 6.406021 42 H 11.923807 12.919535 12.745440 11.534530 10.415728 43 H 11.065145 12.224332 12.325073 11.274974 10.012222 44 H 7.095279 8.254008 8.567301 7.791097 6.554728 45 H 5.426185 6.526808 6.825706 6.107283 4.917450 46 H 6.440691 7.428284 7.307529 6.150626 4.920053 47 H 6.779489 7.936286 8.091814 7.127134 5.814776 48 H 7.831952 8.934991 8.935009 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627571 5.616173 6.435973 7.197643 7.207264 33 H 3.174600 3.708364 4.122247 4.110020 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033392 9.220722 37 H 8.340733 9.143876 10.514500 11.166448 10.527549 38 H 10.055678 10.629307 12.014893 12.850677 12.390315 39 H 8.144519 8.173824 9.455325 10.592913 10.578230 40 H 5.893331 6.117163 7.455016 8.467672 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937863 4.995765 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324182 3.653409 4.731919 5.436428 5.219755 47 H 4.007320 4.726405 5.637005 5.956927 5.402373 48 H 2.666399 3.192201 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471506 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041089 4.991172 0.000000 35 H 2.835414 7.123697 4.775363 3.474570 0.000000 36 H 7.861000 8.761249 8.544462 5.215894 5.207856 37 H 9.150472 8.404908 9.278514 5.631491 6.818173 38 H 11.044735 9.156584 10.911056 7.022255 8.942664 39 H 9.441049 7.424357 9.518291 5.019078 8.084060 40 H 7.126733 6.495477 7.597801 2.752028 5.630492 41 H 3.369655 5.280521 4.270751 3.172616 4.523838 42 H 3.390749 7.978818 4.877101 6.933497 6.066689 43 H 2.136509 7.995349 4.120213 6.556890 4.579169 44 H 2.813194 5.156272 2.673732 3.644924 2.556438 45 H 4.109457 4.603098 3.785198 2.558545 3.022972 46 H 4.246878 7.426930 6.270678 2.645813 3.063032 47 H 4.426061 8.601739 6.839896 3.874002 2.512153 48 H 3.062201 7.887412 5.749553 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804054 10.085864 7.324189 5.425698 42 H 11.096142 12.249496 13.922020 11.567473 9.485501 43 H 9.734764 11.177406 13.144238 11.543545 9.235665 44 H 6.030596 7.107260 9.061296 8.306208 6.113433 45 H 4.832628 5.528807 7.345099 6.678478 4.606631 46 H 5.807053 6.876297 8.453196 6.377330 4.041527 47 H 5.372197 6.964997 8.864985 7.545820 5.158484 48 H 6.702990 8.111927 9.924022 8.087221 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996187 4.538674 0.000000 45 H 4.566519 7.201936 6.089807 1.771797 0.000000 46 H 3.494506 6.390534 6.054297 4.766687 4.410544 47 H 4.896097 6.869958 5.981329 4.904940 4.824722 48 H 3.557342 5.128178 4.538682 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662542206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000017 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3110 758. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000057 0.000000765 0.000000250 2 9 0.000000338 0.000001085 0.000000700 3 9 -0.000000449 0.000000344 -0.000000138 4 8 -0.000000173 -0.000000092 -0.000000036 5 7 0.000000636 -0.000000020 0.000000297 6 7 0.000000898 -0.000000706 0.000000187 7 7 0.000000947 -0.000000522 0.000000453 8 7 -0.000000300 0.000000104 -0.000000057 9 7 -0.000000432 -0.000002048 -0.000001169 10 6 0.000000935 -0.000000750 0.000000213 11 6 0.000001070 -0.000000102 0.000000415 12 6 0.000000385 0.000000066 0.000000437 13 6 0.000000063 0.000000346 0.000000075 14 6 -0.000000187 0.000000713 0.000000219 15 6 -0.000000603 0.000000784 -0.000000056 16 6 0.000000045 0.000000471 0.000000093 17 6 -0.000000001 0.000000256 0.000000161 18 6 -0.000000122 -0.000000090 -0.000000099 19 6 -0.000000235 -0.000001816 -0.000000857 20 6 -0.000000201 -0.000000498 -0.000000222 21 6 -0.000000048 -0.000000604 -0.000000373 22 6 -0.000000137 -0.000001011 -0.000000507 23 6 -0.000000378 -0.000001260 -0.000000777 24 6 -0.000000450 -0.000001147 -0.000000881 25 6 -0.000000417 -0.000000750 -0.000000561 26 6 -0.000000065 0.000000565 0.000000180 27 6 -0.000000260 0.000000382 0.000000012 28 6 -0.000000220 0.000000462 0.000000177 29 6 -0.000000148 0.000000930 0.000000277 30 6 0.000000067 0.000001115 0.000000482 31 6 0.000000195 0.000000845 0.000000608 32 1 0.000001007 -0.000001136 0.000000100 33 1 0.000000912 0.000000168 0.000000638 34 1 -0.000000205 -0.000000098 -0.000000187 35 1 -0.000000039 0.000000932 0.000000379 36 1 0.000000059 0.000000279 0.000000161 37 1 0.000000148 -0.000000426 -0.000000132 38 1 0.000000044 -0.000001164 -0.000000481 39 1 -0.000000613 -0.000001368 -0.000000952 40 1 -0.000000543 -0.000000620 -0.000000577 41 1 -0.000000345 0.000000070 -0.000000219 42 1 -0.000000160 0.000001046 0.000000347 43 1 0.000000185 0.000001399 0.000000726 44 1 0.000000662 0.000000485 0.000000530 45 1 0.000000533 0.000000042 0.000000369 46 1 -0.000000832 0.000000540 -0.000000246 47 1 -0.000000812 0.000001046 -0.000000002 48 1 -0.000000697 0.000000992 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 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 0.000000184 RMS 0.000000047 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 2.32D-11 DEPred=-1.57D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.20390322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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-0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.512415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817162 2.790036 3 9 0 2.391338 9.345248 -0.041475 4 8 0 1.083784 8.428252 4.480559 5 7 0 1.110898 11.214547 5.090710 6 7 0 2.125527 10.941223 5.939050 7 7 0 2.681262 12.651171 4.565567 8 7 0 -0.489324 7.380100 6.492307 9 7 0 3.766274 4.199775 11.972321 10 6 0 3.039735 11.827514 5.584267 11 6 0 1.459750 12.231668 4.281611 12 6 0 -0.109700 10.439040 5.114164 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344511 4.379676 15 6 0 -1.369736 7.119385 3.455922 16 6 0 -1.475304 7.895677 5.810242 17 6 0 -2.183644 7.277665 8.054299 18 6 0 -0.864027 7.030404 7.772167 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362915 10.063668 22 6 0 0.820039 5.787060 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265906 5.345655 9.012283 25 6 0 1.325483 5.920917 8.171942 26 6 0 0.071829 9.645959 2.730734 27 6 0 1.188361 9.284805 1.974630 28 6 0 1.303028 9.709460 0.659612 29 6 0 0.339175 10.493156 0.044166 30 6 0 -0.779365 10.860556 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997281 11.884501 6.084728 33 1 0 0.801776 12.632178 3.523099 34 1 0 0.898482 7.980577 5.330080 35 1 0 -2.210873 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020648 6.776323 10.485672 38 1 0 0.630863 5.739802 11.979829 39 1 0 3.190855 4.948618 8.607838 40 1 0 1.513977 5.969759 7.105379 41 1 0 1.960995 8.672038 2.421736 42 1 0 0.462296 10.806139 -0.986513 43 1 0 -1.565891 11.471803 0.357051 44 1 0 -0.941709 11.087863 4.836172 45 1 0 -0.251743 10.115176 6.146551 46 1 0 -0.490034 6.497021 3.635563 47 1 0 -2.265114 6.519459 3.637549 48 1 0 -1.371463 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795766 0.000000 5 N 5.447008 3.884221 5.610092 2.852448 0.000000 6 N 5.938701 5.186190 6.195520 3.086657 1.350503 7 N 7.633019 5.326143 5.677854 4.515773 2.192192 8 N 2.556052 5.270883 7.406101 2.760511 4.384994 9 N 9.349223 12.699492 13.141448 9.011230 10.179127 10 C 7.218943 5.844669 6.183125 4.074174 2.083204 11 C 6.596113 4.018619 5.280943 3.827127 1.345686 12 C 4.088692 3.015388 5.833711 2.422628 1.446312 13 C 4.036801 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358967 8.775472 4.072177 5.347672 19 C 8.188862 11.582970 12.242070 7.976608 9.179406 20 C 3.982864 7.642703 9.471932 4.748866 6.060388 21 C 4.699271 8.734461 10.829023 6.071506 7.054120 22 C 6.073827 9.959777 11.624419 6.958443 7.964900 23 C 6.764674 10.225737 11.204122 6.763247 8.012196 24 C 6.297184 9.316370 9.898637 5.606812 7.152390 25 C 4.981851 7.997035 8.962271 4.468943 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018215 27 C 6.424968 3.624374 2.348508 2.650340 3.666041 28 C 7.595401 4.078187 1.344839 4.035988 4.683677 29 C 7.844065 3.617362 2.352956 4.949733 5.155925 30 C 6.931792 2.343703 3.610226 4.799942 4.715034 31 C 5.611421 1.354431 4.068847 3.688101 3.682625 32 H 8.006676 6.919645 6.823285 4.796611 3.125399 33 H 6.777000 3.412362 5.102627 4.320793 2.136033 34 H 4.099364 4.781270 5.739734 0.977974 3.249766 35 H 2.845820 2.292977 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605959 6.040881 6.851075 37 H 4.423459 8.746273 11.360539 6.574107 7.303899 38 H 6.770110 10.822116 12.673210 7.979470 8.812674 39 H 7.122447 9.755116 9.735512 5.795000 7.480527 40 H 4.926400 7.377034 7.952435 3.622007 5.632865 41 H 6.561008 4.513734 2.589559 2.251152 3.782914 42 H 8.877527 4.504718 2.597788 5.994120 6.125367 43 H 7.374184 2.555516 4.510069 5.769515 5.444163 44 H 4.150752 2.316427 6.159330 3.361936 2.072204 45 H 3.497291 3.846045 6.772764 2.721190 2.044555 46 H 4.208517 4.651709 5.471317 2.630699 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194539 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975846 0.000000 11 C 2.203544 1.322386 5.676599 11.356865 2.087248 12 C 2.434926 3.603325 3.376464 10.049176 3.473873 13 C 3.297987 4.422658 2.970481 10.011694 4.295826 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743626 6.945686 3.172181 10.364931 6.792625 16 C 4.717831 6.437467 1.305063 8.894102 5.991325 17 C 6.038617 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378643 1.378670 6.862467 6.560375 19 C 8.261233 10.413700 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555417 8.807132 3.732659 4.832392 7.736359 22 C 7.280692 9.532486 4.877857 3.510305 8.355119 23 C 7.207160 9.422978 5.089862 2.592214 8.191112 24 C 6.385519 8.562498 4.252122 3.510836 7.373236 25 C 5.552418 7.755024 2.871222 4.833495 6.672526 26 C 4.023515 4.382585 4.427013 11.345342 4.659431 27 C 4.397570 4.502680 5.181885 11.508996 4.787738 28 C 5.483266 5.080322 6.531368 12.821919 5.635115 29 C 6.175878 5.530413 7.208055 13.915191 6.306049 30 C 5.916246 5.428597 6.690524 13.790193 6.208608 31 C 4.909032 4.873726 5.365996 12.571950 5.434534 32 H 2.101061 2.151171 6.370666 9.683602 1.081944 33 H 3.232408 2.149318 6.169883 12.299717 3.147119 34 H 3.262194 5.057393 1.907185 8.163215 4.410045 35 H 5.086771 6.131261 3.322082 10.947800 6.144497 36 H 6.908765 8.932594 3.350793 7.717423 8.207882 37 H 6.922181 9.125000 4.073551 5.635899 8.125578 38 H 8.110475 10.341297 5.835948 3.493214 9.152382 39 H 6.645952 8.713723 4.891962 3.494513 7.515586 40 H 5.142935 7.242546 2.525498 5.647372 6.241395 41 H 4.189005 4.576930 4.923689 10.699245 4.595901 42 H 7.123763 6.257279 8.281067 14.916156 7.131728 43 H 6.713181 6.094328 7.452677 14.704723 6.975823 44 H 3.262787 3.955133 4.085944 10.978865 4.118085 45 H 2.525237 4.187278 2.767063 9.223667 3.752611 46 H 5.647845 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086688 6.954841 4.179217 11.326918 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817714 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394386 8.972021 8.927989 8.919925 9.263360 20 C 7.400320 5.369020 5.282777 4.933532 5.478277 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269069 7.492009 7.594892 7.344593 7.885183 23 C 9.275491 7.683392 7.628973 7.543355 7.934258 24 C 8.393230 6.839694 6.597876 6.599031 6.872930 25 C 7.414733 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534616 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715300 5.090117 4.354551 5.125931 5.093406 30 C 4.372071 4.400200 3.851722 4.424443 4.634113 31 C 3.676123 3.114036 2.564714 3.127943 3.614915 32 H 3.132222 4.460789 5.220234 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414303 2.665913 1.923667 2.470372 3.065768 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877006 4.951738 5.671658 37 H 8.625748 6.564939 6.820665 6.312886 7.046768 38 H 10.104153 8.352761 8.556442 8.275303 8.863556 39 H 8.646142 7.296860 6.939007 7.074724 7.214808 40 H 6.869360 5.155167 4.627044 4.613646 4.791240 41 H 4.047387 3.828739 2.726234 3.862668 3.817597 42 H 5.547989 6.138419 5.438442 6.176501 6.056709 43 H 5.013389 5.081064 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732914 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247906 5.756127 10.290412 6.763002 27 C 4.872033 7.236118 6.550271 10.519521 7.365490 28 C 6.126820 8.529473 7.903284 11.853603 8.745245 29 C 6.579275 8.992566 8.553382 12.907197 9.546560 30 C 5.875449 8.224458 7.967936 12.730876 9.097429 31 C 4.534345 6.862828 6.616150 11.491684 7.770011 32 H 6.777555 7.956506 7.074039 8.928445 7.173708 33 H 5.731540 7.623340 7.225604 11.307136 8.092891 34 H 2.423350 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130784 6.269196 9.752752 6.897548 42 H 7.643360 10.059195 9.629630 13.924174 10.616587 43 H 6.521823 8.787494 8.671942 13.627235 9.876279 44 H 3.379880 5.139684 5.008899 9.885338 6.130768 45 H 2.556635 3.927240 3.540246 8.132817 4.485815 46 H 2.766988 4.796139 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036390 9.077339 9.031115 7.922402 6.712252 27 C 8.698113 9.605301 9.359048 8.136742 7.052745 28 C 10.081363 10.988520 10.717456 9.472964 8.413599 29 C 10.846731 11.853567 11.708562 10.518374 9.377575 30 C 10.332320 11.439313 11.457322 10.361687 9.131651 31 C 8.978971 10.109969 10.189792 9.146838 7.884965 32 H 7.949483 8.401459 8.133986 7.370533 6.859978 33 H 9.105771 10.072960 10.137840 9.239493 8.180894 34 H 5.103123 5.998758 5.846270 4.729830 3.535634 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247577 9.040135 8.662787 7.388715 6.406044 42 H 11.923796 12.919527 12.745445 11.534549 10.415746 43 H 11.065131 12.224322 12.325076 11.274990 10.012237 44 H 7.095255 8.253992 8.567309 7.791126 6.554757 45 H 5.426159 6.526790 6.825714 6.107316 4.917485 46 H 6.440692 7.428282 7.307518 6.150607 4.920034 47 H 6.779498 7.936291 8.091804 7.127112 5.814754 48 H 7.831952 8.934989 8.935000 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627568 5.616169 6.435968 7.197636 7.207257 33 H 3.174613 3.708384 4.122267 4.110035 3.623813 34 H 3.195849 3.611659 4.996595 5.879350 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302181 8.312430 9.600722 10.033390 9.220717 37 H 8.340706 9.143852 10.514477 11.166424 10.527522 38 H 10.055661 10.629292 12.014878 12.850661 12.390297 39 H 8.144549 8.173857 9.455358 10.592944 10.578259 40 H 5.893366 6.117201 7.455051 8.467704 8.313707 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937863 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471500 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434949 5.041098 4.991184 0.000000 35 H 2.835412 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761243 8.544444 5.215892 5.207856 37 H 9.150444 8.404845 9.278453 5.631467 6.818163 38 H 11.044717 9.156545 10.911019 7.022240 8.942659 39 H 9.441077 7.424479 9.518370 5.019109 8.084068 40 H 7.126763 6.495591 7.597881 2.752075 5.630500 41 H 3.369655 5.280519 4.270772 3.172619 4.523839 42 H 3.390749 7.978811 4.877116 6.933498 6.066686 43 H 2.136509 7.995342 4.120216 6.556890 4.579166 44 H 2.813192 5.156272 2.673725 3.644924 2.556436 45 H 4.109456 4.603101 3.785195 2.558546 3.022974 46 H 4.246882 7.426934 6.270691 2.645809 3.063032 47 H 4.426061 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887411 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804033 10.085851 7.324225 5.425740 42 H 11.096140 12.249472 13.922004 11.567504 9.485532 43 H 9.734758 11.177379 13.144220 11.543572 9.235693 44 H 6.030582 7.107212 9.061267 8.306255 6.113484 45 H 4.832615 5.528755 7.345068 6.678528 4.606692 46 H 5.807058 6.876304 8.453198 6.377305 4.041497 47 H 5.372207 6.965017 8.864997 7.545788 5.158445 48 H 6.702996 8.111930 9.924022 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996187 4.538672 0.000000 45 H 4.566520 7.201936 6.089806 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981328 4.904937 4.824722 48 H 3.557341 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658017804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3306 3041. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000024 0.000000710 0.000000405 2 9 0.000000284 0.000001132 0.000000662 3 9 -0.000000471 0.000000327 -0.000000097 4 8 -0.000000126 -0.000000011 -0.000000180 5 7 0.000000917 -0.000000339 0.000000493 6 7 0.000000473 -0.000000401 0.000000030 7 7 0.000001283 -0.000000411 0.000000300 8 7 -0.000000133 0.000000019 -0.000000059 9 7 -0.000000456 -0.000002036 -0.000001194 10 6 0.000000962 -0.000000928 0.000000307 11 6 0.000000584 -0.000000266 0.000000577 12 6 0.000000673 0.000000369 0.000000334 13 6 -0.000000003 0.000000314 0.000000264 14 6 -0.000000185 0.000000620 0.000000116 15 6 -0.000000693 0.000000846 0.000000008 16 6 -0.000000186 0.000000391 0.000000218 17 6 -0.000000029 0.000000291 0.000000077 18 6 -0.000000124 0.000000026 -0.000000220 19 6 -0.000000221 -0.000001795 -0.000000842 20 6 -0.000000186 -0.000000464 -0.000000407 21 6 -0.000000053 -0.000000661 -0.000000291 22 6 -0.000000196 -0.000001025 -0.000000482 23 6 -0.000000308 -0.000001296 -0.000000799 24 6 -0.000000454 -0.000001113 -0.000000837 25 6 -0.000000429 -0.000000691 -0.000000578 26 6 -0.000000014 0.000000497 0.000000283 27 6 -0.000000166 0.000000293 0.000000015 28 6 -0.000000314 0.000000601 -0.000000043 29 6 -0.000000108 0.000000879 0.000000396 30 6 0.000000111 0.000001072 0.000000562 31 6 0.000000065 0.000000972 0.000000315 32 1 0.000001083 -0.000001136 0.000000104 33 1 0.000000932 0.000000235 0.000000587 34 1 -0.000000148 -0.000000174 -0.000000140 35 1 -0.000000044 0.000000959 0.000000405 36 1 -0.000000003 0.000000298 0.000000114 37 1 0.000000131 -0.000000495 -0.000000110 38 1 0.000000018 -0.000001199 -0.000000487 39 1 -0.000000592 -0.000001318 -0.000000950 40 1 -0.000000493 -0.000000598 -0.000000546 41 1 -0.000000327 0.000000018 -0.000000138 42 1 -0.000000160 0.000001032 0.000000390 43 1 0.000000213 0.000001382 0.000000741 44 1 0.000000633 0.000000441 0.000000639 45 1 0.000000539 0.000000057 0.000000285 46 1 -0.000000777 0.000000538 -0.000000222 47 1 -0.000000790 0.000001039 -0.000000013 48 1 -0.000000692 0.000000999 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000058 Search for a local minimum. Step number 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= 2.00D-11 DEPred=-1.51D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.99956353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14140 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 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-0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00001 0.00001 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12395 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12505 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05784 -0.00000 0.00000 -0.00000 -0.00000 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00332 0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13854 D37 0.97598 0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09013 0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03770 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96355 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00002 0.00002 2.36272 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00002 0.00002 -1.76926 D66 1.34383 0.00000 0.00000 0.00001 0.00001 1.34384 D67 0.30239 0.00000 0.00000 0.00002 0.00002 0.30241 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10390 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00004 0.00004 2.86933 D74 -0.27340 0.00000 0.00000 0.00004 0.00004 -0.27335 D75 -0.28806 0.00000 0.00000 0.00005 0.00005 -0.28801 D76 2.85245 0.00000 0.00000 0.00005 0.00005 2.85249 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02959 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.230969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979465 6.699242 2 9 0 -1.993317 10.817174 2.790038 3 9 0 2.391325 9.345230 -0.041480 4 8 0 1.083777 8.428248 4.480556 5 7 0 1.110910 11.214537 5.090711 6 7 0 2.125531 10.941211 5.939060 7 7 0 2.681297 12.651134 4.565560 8 7 0 -0.489329 7.380108 6.492310 9 7 0 3.766290 4.199808 11.972324 10 6 0 3.039753 11.827484 5.584272 11 6 0 1.459780 12.231644 4.281602 12 6 0 -0.109695 10.439043 5.114163 13 6 0 -0.053196 9.196323 4.182570 14 6 0 -1.352531 8.344519 4.379680 15 6 0 -1.369755 7.119396 3.455923 16 6 0 -1.475311 7.895682 5.810245 17 6 0 -2.183652 7.277654 8.054297 18 6 0 -0.864032 7.030402 7.772167 19 6 0 2.981171 4.681855 11.262195 20 6 0 0.123639 6.433673 8.681928 21 6 0 -0.110593 6.362861 10.063661 22 6 0 0.820014 5.787014 10.912852 23 6 0 2.016337 5.273707 10.389927 24 6 0 2.265938 5.345727 9.012292 25 6 0 1.325511 5.920982 8.171950 26 6 0 0.071824 9.645958 2.730733 27 6 0 1.188351 9.284797 1.974628 28 6 0 1.303019 9.709450 0.659609 29 6 0 0.339170 10.493152 0.044164 30 6 0 -0.779367 10.860560 0.785696 31 6 0 -0.891914 10.436120 2.099971 32 1 0 3.997297 11.884465 6.084737 33 1 0 0.801816 12.632154 3.523081 34 1 0 0.898476 7.980577 5.330079 35 1 0 -2.210879 8.979450 4.143993 36 1 0 -2.733849 7.070008 8.960869 37 1 0 -1.020702 6.776217 10.485661 38 1 0 0.630818 5.739712 11.979816 39 1 0 3.190911 4.948740 8.607852 40 1 0 1.514026 5.969865 7.105393 41 1 0 1.960982 8.672026 2.421733 42 1 0 0.462291 10.806133 -0.986515 43 1 0 -1.565890 11.471810 0.357052 44 1 0 -0.941698 11.087873 4.836172 45 1 0 -0.251740 10.115180 6.146551 46 1 0 -0.490054 6.497028 3.635558 47 1 0 -2.265134 6.519472 3.637553 48 1 0 -1.371486 7.427384 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927432 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639019 4.246567 4.795764 0.000000 5 N 5.447024 3.884228 5.610094 2.852443 0.000000 6 N 5.938709 5.186197 6.195535 3.086659 1.350503 7 N 7.633037 5.326153 5.677843 4.515757 2.192192 8 N 2.556052 5.270884 7.406097 2.760509 4.384985 9 N 9.349225 12.699488 13.141437 9.011224 10.179100 10 C 7.218954 5.844678 6.183133 4.074167 2.083204 11 C 6.596134 4.018628 5.280928 3.827111 1.345686 12 C 4.088709 3.015390 5.833711 2.422628 1.446312 13 C 4.036808 2.886239 4.882669 1.404080 2.500610 14 C 2.848728 3.008587 5.879162 2.439833 3.848521 15 C 3.715534 3.808648 5.597489 2.963576 5.059290 16 C 1.737227 4.233805 7.162035 2.932683 4.268615 17 C 1.714636 6.346405 9.526116 4.977106 5.927566 18 C 2.543225 6.358973 8.775469 4.072177 5.347671 19 C 8.188864 11.582967 12.242060 7.976602 9.179381 20 C 3.982864 7.642706 9.471927 4.748865 6.060380 21 C 4.699269 8.734480 10.829034 6.071523 7.054152 22 C 6.073826 9.959792 11.624427 6.958456 7.964920 23 C 6.764676 10.225736 11.204114 6.763243 8.012175 24 C 6.297187 9.316353 9.898612 5.606787 7.152330 25 C 4.981854 7.997018 8.962247 4.468915 6.128770 26 C 5.267970 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650338 3.666043 28 C 7.595403 4.078187 1.344839 4.035986 4.683680 29 C 7.844070 3.617362 2.352956 4.949731 5.155930 30 C 6.931800 2.343703 3.610226 4.799941 4.715040 31 C 5.611429 1.354431 4.068847 3.688101 3.682630 32 H 8.006684 6.919654 6.823298 4.796606 3.125399 33 H 6.777026 3.412371 5.102598 4.320774 2.136033 34 H 4.099367 4.781272 5.739732 0.977974 3.249758 35 H 2.845821 2.292980 6.231553 3.357358 4.114144 36 H 2.448617 7.257327 10.605957 6.040884 6.851089 37 H 4.423455 8.746310 11.360565 6.574140 7.303968 38 H 6.770107 10.822141 12.673228 7.979492 8.812716 39 H 7.122451 9.755086 9.735472 5.794960 7.480435 40 H 4.926407 7.377002 7.952392 3.621952 5.632765 41 H 6.561007 4.513734 2.589560 2.251149 3.782913 42 H 8.877531 4.504718 2.597788 5.994118 6.125371 43 H 7.374193 2.555516 4.510069 5.769515 5.444169 44 H 4.150776 2.316430 6.159329 3.361936 2.072205 45 H 3.497308 3.846045 6.772765 2.721191 2.044554 46 H 4.208508 4.651706 5.471308 2.630699 5.189938 47 H 3.463525 4.388896 6.572884 3.945793 5.962632 48 H 4.611340 3.467516 4.882060 3.365636 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452531 6.445848 0.000000 9 N 9.194503 11.289920 7.632507 0.000000 10 C 1.321801 1.358184 5.749618 9.975796 0.000000 11 C 2.203544 1.322387 5.676588 11.356829 2.087248 12 C 2.434925 3.603324 3.376462 10.049163 3.473872 13 C 3.297990 4.422652 2.970479 10.011688 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172186 10.364942 6.792623 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038620 8.044458 2.306736 7.760533 7.354314 18 C 5.252827 7.378639 1.378670 6.862468 6.560367 19 C 8.261200 10.413657 6.486659 1.163213 9.127007 20 C 5.643473 7.883078 2.462904 5.393122 6.869672 21 C 6.555445 8.807164 3.732664 4.832392 7.736388 22 C 7.280709 9.532504 4.877860 3.510305 8.355135 23 C 7.207131 9.422943 5.089863 2.592214 8.191074 24 C 6.385445 8.562413 4.252118 3.510837 7.373146 25 C 5.552344 7.754944 2.871216 4.833496 6.672442 26 C 4.023525 4.382581 4.427011 11.345335 4.659436 27 C 4.397583 4.502671 5.181882 11.508988 4.787743 28 C 5.483280 5.080315 6.531366 12.821910 5.635123 29 C 6.175892 5.530412 7.208053 13.915183 6.306059 30 C 5.916257 5.428602 6.690523 13.790187 6.208619 31 C 4.909042 4.873731 5.365996 12.571945 5.434542 32 H 2.101061 2.151172 6.370648 9.683543 1.081944 33 H 3.232408 2.149318 6.169875 12.299686 3.147119 34 H 3.262188 5.057375 1.907183 8.163210 4.410031 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908770 8.932609 3.350793 7.717429 8.207890 37 H 6.922249 9.125078 4.073561 5.635898 8.125651 38 H 8.110517 10.341345 5.835953 3.493214 9.152427 39 H 6.645840 8.713594 4.891956 3.494514 7.515452 40 H 5.142816 7.242419 2.525488 5.647371 6.241263 41 H 4.189017 4.576915 4.923684 10.699236 4.595902 42 H 7.123777 6.257279 8.281065 14.916147 7.131739 43 H 6.713192 6.094337 7.452678 14.704717 6.975835 44 H 3.262785 3.955137 4.085945 10.978854 4.118085 45 H 2.525232 4.187279 2.767060 9.223656 3.752608 46 H 5.647846 6.985370 2.990127 9.638223 6.683621 47 H 6.642789 7.932569 3.470419 10.546436 7.752840 48 H 6.086694 6.954835 4.179222 11.326931 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969533 2.522579 1.504342 2.481248 17 C 7.214557 4.789579 4.817718 3.915581 4.672528 18 C 6.681097 4.387805 4.270114 3.670763 4.346681 19 C 10.394355 8.972009 8.927983 8.919927 9.263371 20 C 7.400311 5.369020 5.282776 4.933533 5.478281 21 C 8.386947 6.411925 6.528325 6.146301 6.769049 22 C 9.269090 7.492030 7.594904 7.344598 7.885183 23 C 9.275466 7.683384 7.628969 7.543356 7.934267 24 C 8.393161 6.839656 6.597854 6.599027 6.872947 25 C 7.414667 5.641166 5.342644 5.237056 5.562514 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752295 3.588021 2.534615 3.622773 3.664301 28 C 4.416432 4.729812 3.809707 4.770106 4.655263 29 C 4.715295 5.090118 4.354551 5.125931 5.093403 30 C 4.372072 4.400201 3.851722 4.424443 4.634110 31 C 3.676124 3.114038 2.564715 3.127944 3.614913 32 H 3.132223 4.460789 5.220233 6.637703 7.643415 33 H 1.081055 2.858694 3.601514 4.874299 5.925431 34 H 4.414287 2.665911 1.923667 2.470374 3.065773 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131700 5.747497 5.877011 4.951737 5.671650 37 H 8.625822 6.564999 6.820699 6.312898 7.046760 38 H 10.104199 8.352799 8.556464 8.275310 8.863553 39 H 8.646036 7.296800 6.938971 7.074717 7.214831 40 H 6.869252 5.155097 4.626998 4.613637 4.791268 41 H 4.047369 3.828738 2.726233 3.862666 3.817593 42 H 5.547984 6.138420 5.438442 6.176502 6.056705 43 H 5.013395 5.081066 4.701136 5.099707 5.346493 44 H 2.717141 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091391 4.227343 2.788595 2.170439 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028524 2.502843 3.717697 1.403233 22 C 5.979264 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764672 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290406 6.763000 27 C 4.872032 7.236118 6.550269 10.519514 7.365486 28 C 6.126820 8.529473 7.903283 11.853596 8.745241 29 C 6.579276 8.992568 8.553382 12.907190 9.546558 30 C 5.875451 8.224463 7.967939 12.730870 9.097429 31 C 4.534347 6.862834 6.616153 11.491679 7.770011 32 H 6.777549 7.956507 7.074027 8.928391 7.173685 33 H 5.731544 7.623359 7.225607 11.307109 8.092885 34 H 2.423351 4.173126 3.158015 7.099943 3.772025 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491716 1.080604 2.216031 6.607634 2.940742 37 H 4.829015 2.741427 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883553 4.634032 2.675958 3.408618 40 H 3.784484 4.035289 2.687841 4.592437 2.152616 41 H 4.888029 7.130781 6.269192 9.752743 6.897542 42 H 7.643361 10.059198 9.629630 13.924167 10.616585 43 H 6.521826 8.787501 8.671946 13.627230 9.876280 44 H 3.379888 5.139703 5.008908 9.885329 6.130771 45 H 2.556639 3.927255 3.540252 8.132807 4.485815 46 H 2.766988 4.796134 4.187586 8.573788 5.083943 47 H 2.690420 4.482087 4.395357 9.435873 5.582052 48 H 3.436362 5.706843 5.403192 10.241520 6.526177 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036406 9.077351 9.031111 7.922380 6.712229 27 C 8.698127 9.605311 9.359042 8.136718 7.052720 28 C 10.081376 10.988529 10.717450 9.472940 8.413576 29 C 10.846746 11.853578 11.708557 10.518352 9.377553 30 C 10.332336 11.439325 11.457318 10.361667 9.131631 31 C 8.978989 10.109982 10.189789 9.146819 7.884945 32 H 7.949509 8.401471 8.133940 7.370432 6.859886 33 H 9.105806 10.072983 10.137819 9.239432 8.180835 34 H 5.103138 5.998769 5.846266 4.729807 3.535608 35 H 6.804425 8.074368 8.403189 7.546268 6.171282 36 H 2.932179 4.252794 5.275714 5.289012 4.291975 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662779 7.388689 6.406017 42 H 11.923810 12.919537 12.745440 11.534527 10.415725 43 H 11.065148 12.224335 12.325073 11.274972 10.012219 44 H 7.095287 8.254015 8.567303 7.791093 6.554724 45 H 5.426193 6.526815 6.825707 6.107279 4.917445 46 H 6.440690 7.428284 7.307531 6.150630 4.920056 47 H 6.779486 7.936284 8.091815 7.127138 5.814780 48 H 7.831952 8.934991 8.935010 7.822218 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616178 6.435980 7.197650 7.207270 33 H 3.174597 3.708358 4.122241 4.110016 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059905 4.106818 36 H 7.302185 8.312430 9.600722 10.033393 9.220723 37 H 8.340739 9.143881 10.514505 11.166454 10.527555 38 H 10.055683 10.629311 12.014897 12.850682 12.390320 39 H 8.144513 8.173818 9.455319 10.592907 10.578225 40 H 5.893324 6.117156 7.455009 8.467666 8.313671 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438083 46 H 3.324181 3.653408 4.731917 5.436426 5.219753 47 H 4.007319 4.726404 5.637005 5.956926 5.402373 48 H 2.666398 3.192201 3.926323 4.232110 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041085 4.991167 0.000000 35 H 2.835415 7.123696 4.775365 3.474570 0.000000 36 H 7.861001 8.761247 8.544468 5.215894 5.207856 37 H 9.150479 8.404917 9.278528 5.631497 6.818175 38 H 11.044740 9.156589 10.911066 7.022259 8.942666 39 H 9.441044 7.424328 9.518273 5.019073 8.084059 40 H 7.126727 6.495450 7.597783 2.752019 5.630490 41 H 3.369656 5.280524 4.270743 3.172616 4.523839 42 H 3.390749 7.978826 4.877098 6.933497 6.066689 43 H 2.136508 7.995356 4.120215 6.556890 4.579170 44 H 2.813193 5.156272 2.673734 3.644924 2.556439 45 H 4.109456 4.603098 3.785199 2.558546 3.022970 46 H 4.246877 7.426929 6.270674 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874003 2.512153 48 H 3.062200 7.887413 5.749551 3.741667 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312180 0.000000 38 H 4.712187 2.456493 0.000000 39 H 6.302950 4.960194 4.306954 0.000000 40 H 4.764194 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804059 10.085868 7.324182 5.425690 42 H 11.096142 12.249502 13.922024 11.567468 9.485495 43 H 9.734766 11.177413 13.144243 11.543540 9.235660 44 H 6.030602 7.107273 9.061306 8.306201 6.113424 45 H 4.832631 5.528820 7.345108 6.678470 4.606621 46 H 5.807052 6.876295 8.453195 6.377335 4.041534 47 H 5.372194 6.964991 8.864982 7.545826 5.158491 48 H 6.702988 8.111926 9.924021 8.087224 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522263 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089806 1.771796 0.000000 46 H 3.494505 6.390533 6.054295 4.766688 4.410544 47 H 4.896097 6.869957 5.981328 4.904942 4.824721 48 H 3.557342 5.128176 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662702034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2820 2699. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000024 0.000000760 0.000000223 2 9 0.000000337 0.000001088 0.000000691 3 9 -0.000000447 0.000000346 -0.000000143 4 8 -0.000000183 -0.000000082 -0.000000040 5 7 0.000000565 0.000000026 0.000000241 6 7 0.000000996 -0.000000770 0.000000264 7 7 0.000000846 -0.000000579 0.000000478 8 7 -0.000000331 0.000000112 -0.000000096 9 7 -0.000000407 -0.000002060 -0.000001147 10 6 0.000000950 -0.000000685 0.000000169 11 6 0.000001198 -0.000000014 0.000000380 12 6 0.000000319 0.000000012 0.000000437 13 6 0.000000063 0.000000337 0.000000036 14 6 -0.000000202 0.000000728 0.000000237 15 6 -0.000000591 0.000000779 -0.000000048 16 6 0.000000028 0.000000495 0.000000011 17 6 -0.000000015 0.000000252 0.000000169 18 6 -0.000000119 -0.000000102 -0.000000020 19 6 -0.000000344 -0.000001756 -0.000000955 20 6 -0.000000196 -0.000000505 -0.000000190 21 6 -0.000000012 -0.000000616 -0.000000378 22 6 -0.000000063 -0.000001043 -0.000000529 23 6 -0.000000399 -0.000001246 -0.000000783 24 6 -0.000000449 -0.000001164 -0.000000806 25 6 -0.000000409 -0.000000769 -0.000000521 26 6 -0.000000041 0.000000569 0.000000175 27 6 -0.000000284 0.000000394 0.000000025 28 6 -0.000000198 0.000000435 0.000000213 29 6 -0.000000142 0.000000938 0.000000258 30 6 0.000000044 0.000001128 0.000000480 31 6 0.000000204 0.000000828 0.000000648 32 1 0.000000985 -0.000001143 0.000000092 33 1 0.000000921 0.000000143 0.000000667 34 1 -0.000000181 -0.000000110 -0.000000184 35 1 -0.000000037 0.000000920 0.000000387 36 1 0.000000065 0.000000276 0.000000172 37 1 0.000000145 -0.000000413 -0.000000129 38 1 0.000000053 -0.000001157 -0.000000499 39 1 -0.000000631 -0.000001368 -0.000000944 40 1 -0.000000543 -0.000000621 -0.000000601 41 1 -0.000000346 0.000000073 -0.000000227 42 1 -0.000000158 0.000001048 0.000000338 43 1 0.000000180 0.000001403 0.000000723 44 1 0.000000662 0.000000489 0.000000524 45 1 0.000000534 0.000000046 0.000000396 46 1 -0.000000838 0.000000540 -0.000000251 47 1 -0.000000811 0.000001049 -0.000000000 48 1 -0.000000697 0.000000996 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000613 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 0.000000058 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= 7.73D-12 DEPred=-2.23D-11 R=-3.47D-01 Trust test=-3.47D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.61473501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24933 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00001 0.00001 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.576856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699241 2 9 0 -1.993318 10.817162 2.790036 3 9 0 2.391339 9.345249 -0.041474 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681259 12.651174 4.565568 8 7 0 -0.489324 7.380099 6.492306 9 7 0 3.766274 4.199774 11.972322 10 6 0 3.039734 11.827515 5.584266 11 6 0 1.459747 12.231669 4.281613 12 6 0 -0.109700 10.439040 5.114164 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369735 7.119385 3.455921 16 6 0 -1.475304 7.895676 5.810241 17 6 0 -2.183644 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681828 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016329 5.273689 10.389926 24 6 0 2.265903 5.345650 9.012283 25 6 0 1.325481 5.920912 8.171941 26 6 0 0.071830 9.645959 2.730734 27 6 0 1.188361 9.284805 1.974631 28 6 0 1.303029 9.709461 0.659613 29 6 0 0.339176 10.493157 0.044166 30 6 0 -0.779365 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997281 11.884503 6.084725 33 1 0 0.801772 12.632180 3.523102 34 1 0 0.898483 7.980577 5.330079 35 1 0 -2.210873 8.979435 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020645 6.776331 10.485673 38 1 0 0.630867 5.739810 11.979830 39 1 0 3.190851 4.948609 8.607837 40 1 0 1.513974 5.969751 7.105378 41 1 0 1.960996 8.672039 2.421737 42 1 0 0.462297 10.806140 -0.986512 43 1 0 -1.565891 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836173 45 1 0 -0.251742 10.115175 6.146551 46 1 0 -0.490034 6.497020 3.635562 47 1 0 -2.265113 6.519458 3.637548 48 1 0 -1.371462 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795766 0.000000 5 N 5.447008 3.884220 5.610091 2.852449 0.000000 6 N 5.938702 5.186189 6.195518 3.086656 1.350503 7 N 7.633018 5.326141 5.677854 4.515775 2.192192 8 N 2.556052 5.270883 7.406101 2.760511 4.384994 9 N 9.349223 12.699492 13.141448 9.011230 10.179128 10 C 7.218944 5.844668 6.183124 4.074175 2.083204 11 C 6.596112 4.018618 5.280944 3.827129 1.345686 12 C 4.088691 3.015388 5.833711 2.422628 1.446312 13 C 4.036801 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346395 9.526118 4.977103 5.927555 18 C 2.543225 6.358967 8.775471 4.072177 5.347672 19 C 8.188863 11.582970 12.242070 7.976608 9.179407 20 C 3.982864 7.642703 9.471932 4.748866 6.060388 21 C 4.699271 8.734459 10.829022 6.071505 7.054118 22 C 6.073827 9.959775 11.624418 6.958442 7.964898 23 C 6.764674 10.225737 11.204122 6.763248 8.012197 24 C 6.297184 9.316371 9.898639 5.606813 7.152393 25 C 4.981851 7.997036 8.962272 4.468944 6.128834 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666041 28 C 7.595401 4.078187 1.344839 4.035988 4.683676 29 C 7.844065 3.617362 2.352956 4.949733 5.155925 30 C 6.931792 2.343703 3.610226 4.799942 4.715034 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823282 4.796612 3.125399 33 H 6.776998 3.412360 5.102631 4.320796 2.136033 34 H 4.099364 4.781271 5.739734 0.977974 3.249767 35 H 2.845820 2.292977 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605959 6.040881 6.851075 37 H 4.423459 8.746270 11.360537 6.574104 7.303893 38 H 6.770110 10.822114 12.673208 7.979468 8.812670 39 H 7.122447 9.755118 9.735515 5.795003 7.480533 40 H 4.926399 7.377037 7.952438 3.622011 5.632872 41 H 6.561008 4.513734 2.589559 2.251152 3.782914 42 H 8.877527 4.504718 2.597788 5.994120 6.125366 43 H 7.374183 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316427 6.159330 3.361936 2.072204 45 H 3.497291 3.846046 6.772764 2.721190 2.044555 46 H 4.208517 4.651710 5.471318 2.630699 5.189942 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365631 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194540 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603325 3.376464 10.049176 3.473873 13 C 3.297986 4.422659 2.970481 10.011694 4.295826 14 C 4.612092 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792626 16 C 4.717832 6.437467 1.305062 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261235 10.413703 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869692 21 C 6.555415 8.807129 3.732659 4.832393 7.736357 22 C 7.280690 9.532484 4.877856 3.510305 8.355118 23 C 7.207162 9.422981 5.089862 2.592215 8.191115 24 C 6.385524 8.562504 4.252122 3.510837 7.373242 25 C 5.552423 7.755029 2.871222 4.833496 6.672532 26 C 4.023514 4.382585 4.427013 11.345342 4.659430 27 C 4.397568 4.502681 5.181885 11.508997 4.787737 28 C 5.483263 5.080322 6.531368 12.821919 5.635114 29 C 6.175876 5.530412 7.208055 13.915191 6.306047 30 C 5.916244 5.428596 6.690524 13.790194 6.208606 31 C 4.909031 4.873725 5.365996 12.571950 5.434532 32 H 2.101061 2.151171 6.370667 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262194 5.057395 1.907185 8.163215 4.410046 35 H 5.086771 6.131260 3.322082 10.947800 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207883 37 H 6.922176 9.124994 4.073550 5.635899 8.125572 38 H 8.110472 10.341293 5.835948 3.493214 9.152378 39 H 6.645959 8.713732 4.891963 3.494513 7.515595 40 H 5.142943 7.242556 2.525498 5.647372 6.241405 41 H 4.189003 4.576932 4.923689 10.699246 4.595900 42 H 7.123761 6.257278 8.281067 14.916156 7.131726 43 H 6.713179 6.094326 7.452677 14.704724 6.975821 44 H 3.262787 3.955132 4.085944 10.978865 4.118084 45 H 2.525238 4.187278 2.767063 9.223667 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683628 47 H 6.642788 7.932575 3.470414 10.546422 7.752844 48 H 6.086687 6.954841 4.179217 11.326919 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394388 8.972021 8.927989 8.919926 9.263360 20 C 7.400321 5.369020 5.282777 4.933532 5.478277 21 C 8.386910 6.411891 6.528306 6.146294 6.769053 22 C 9.269066 7.492006 7.594890 7.344593 7.885183 23 C 9.275493 7.683392 7.628973 7.543355 7.934258 24 C 8.393235 6.839696 6.597878 6.599031 6.872929 25 C 7.414738 5.641207 5.342670 5.237060 5.562497 26 C 3.319253 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534616 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655266 29 C 4.715300 5.090117 4.354551 5.125931 5.093406 30 C 4.372071 4.400200 3.851722 4.424443 4.634113 31 C 3.676122 3.114036 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925443 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877006 4.951739 5.671658 37 H 8.625742 6.564934 6.820662 6.312885 7.046769 38 H 10.104149 8.352758 8.556440 8.275302 8.863557 39 H 8.646150 7.296863 6.939009 7.074725 7.214808 40 H 6.869368 5.155171 4.627048 4.613647 4.791239 41 H 4.047389 3.828739 2.726234 3.862669 3.817597 42 H 5.547989 6.138419 5.438442 6.176501 6.056709 43 H 5.013389 5.081064 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091406 4.227343 2.788597 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452417 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247906 5.756127 10.290412 6.763002 27 C 4.872033 7.236118 6.550271 10.519522 7.365490 28 C 6.126820 8.529473 7.903284 11.853604 8.745245 29 C 6.579275 8.992566 8.553382 12.907197 9.546560 30 C 5.875449 8.224458 7.967936 12.730876 9.097429 31 C 4.534344 6.862827 6.616150 11.491684 7.770010 32 H 6.777556 7.956507 7.074041 8.928449 7.173711 33 H 5.731540 7.623339 7.225603 11.307138 8.092891 34 H 2.423350 4.173124 3.158015 7.099948 3.772027 35 H 2.119436 4.264661 4.333178 9.802833 5.702965 36 H 3.491718 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130784 6.269196 9.752753 6.897548 42 H 7.643360 10.059195 9.629630 13.924175 10.616587 43 H 6.521823 8.787493 8.671942 13.627235 9.876278 44 H 3.379879 5.139683 5.008898 9.885337 6.130767 45 H 2.556635 3.927240 3.540245 8.132816 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077338 9.031115 7.922403 6.712253 27 C 8.698112 9.605300 9.359048 8.136743 7.052746 28 C 10.081361 10.988518 10.717456 9.472965 8.413601 29 C 10.846730 11.853566 11.708562 10.518375 9.377576 30 C 10.332318 11.439312 11.457322 10.361688 9.131652 31 C 8.978970 10.109967 10.189791 9.146840 7.884966 32 H 7.949481 8.401458 8.133989 7.370540 6.859985 33 H 9.105767 10.072957 10.137841 9.239498 8.180898 34 H 5.103122 5.998757 5.846270 4.729831 3.535636 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247576 9.040134 8.662788 7.388717 6.406046 42 H 11.923794 12.919526 12.745445 11.534550 10.415748 43 H 11.065129 12.224320 12.325076 11.274991 10.012238 44 H 7.095251 8.253989 8.567308 7.791128 6.554759 45 H 5.426155 6.526787 6.825713 6.107318 4.917487 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127111 5.814752 48 H 7.831953 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385690 32 H 5.627566 5.616167 6.435965 7.197633 7.207254 33 H 3.174615 3.708387 4.122271 4.110037 3.623814 34 H 3.195849 3.611659 4.996595 5.879350 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302181 8.312430 9.600721 10.033390 9.220717 37 H 8.340704 9.143850 10.514474 11.166421 10.527519 38 H 10.055660 10.629290 12.014876 12.850659 12.390295 39 H 8.144552 8.173860 9.455361 10.592946 10.578262 40 H 5.893369 6.117204 7.455054 8.467707 8.313709 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937863 4.995765 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434949 5.041099 4.991186 0.000000 35 H 2.835412 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761244 8.544442 5.215892 5.207856 37 H 9.150441 8.404840 9.278446 5.631465 6.818162 38 H 11.044715 9.156541 10.911014 7.022238 8.942658 39 H 9.441080 7.424490 9.518377 5.019111 8.084069 40 H 7.126766 6.495602 7.597888 2.752079 5.630501 41 H 3.369655 5.280518 4.270776 3.172619 4.523839 42 H 3.390749 7.978808 4.877118 6.933498 6.066686 43 H 2.136509 7.995339 4.120216 6.556890 4.579166 44 H 2.813193 5.156272 2.673724 3.644924 2.556436 45 H 4.109456 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426935 6.270693 2.645809 3.063032 47 H 4.426061 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887410 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302934 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804031 10.085849 7.324228 5.425743 42 H 11.096140 12.249469 13.922002 11.567507 9.485535 43 H 9.734758 11.177376 13.144218 11.543575 9.235695 44 H 6.030581 7.107206 9.061263 8.306258 6.113488 45 H 4.832614 5.528749 7.345063 6.678532 4.606696 46 H 5.807058 6.876305 8.453199 6.377304 4.041495 47 H 5.372208 6.965020 8.865000 7.545786 5.158442 48 H 6.702996 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996187 4.538672 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494514 6.390541 6.054301 4.766686 4.410543 47 H 4.896101 6.869959 5.981328 4.904937 4.824722 48 H 3.557341 5.128180 4.538686 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1657703703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000026 0.000011 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000069 0.000000693 0.000000427 2 9 0.000000293 0.000001126 0.000000662 3 9 -0.000000465 0.000000326 -0.000000100 4 8 -0.000000101 -0.000000022 -0.000000178 5 7 0.000000754 -0.000000392 0.000000430 6 7 0.000000573 -0.000000448 0.000000190 7 7 0.000001259 -0.000000583 0.000000433 8 7 -0.000000054 0.000000039 -0.000000157 9 7 -0.000000423 -0.000002058 -0.000001164 10 6 0.000000980 -0.000000732 0.000000109 11 6 0.000000744 -0.000000112 0.000000552 12 6 0.000000636 0.000000319 0.000000313 13 6 -0.000000032 0.000000274 0.000000263 14 6 -0.000000171 0.000000607 0.000000156 15 6 -0.000000715 0.000000868 0.000000008 16 6 -0.000000302 0.000000424 0.000000200 17 6 -0.000000099 0.000000323 0.000000051 18 6 -0.000000166 -0.000000004 -0.000000116 19 6 -0.000000385 -0.000001686 -0.000000991 20 6 -0.000000157 -0.000000467 -0.000000429 21 6 -0.000000070 -0.000000662 -0.000000242 22 6 -0.000000128 -0.000001053 -0.000000500 23 6 -0.000000210 -0.000001361 -0.000000722 24 6 -0.000000451 -0.000001130 -0.000000739 25 6 -0.000000401 -0.000000691 -0.000000604 26 6 -0.000000008 0.000000506 0.000000255 27 6 -0.000000169 0.000000293 0.000000020 28 6 -0.000000324 0.000000613 -0.000000052 29 6 -0.000000092 0.000000870 0.000000389 30 6 0.000000102 0.000001070 0.000000583 31 6 0.000000059 0.000000977 0.000000314 32 1 0.000001038 -0.000001165 0.000000107 33 1 0.000000903 0.000000232 0.000000583 34 1 -0.000000164 -0.000000163 -0.000000137 35 1 -0.000000023 0.000000958 0.000000406 36 1 -0.000000006 0.000000300 0.000000109 37 1 0.000000136 -0.000000485 -0.000000113 38 1 0.000000011 -0.000001178 -0.000000501 39 1 -0.000000615 -0.000001323 -0.000000965 40 1 -0.000000499 -0.000000611 -0.000000554 41 1 -0.000000329 0.000000020 -0.000000133 42 1 -0.000000161 0.000001034 0.000000389 43 1 0.000000212 0.000001382 0.000000736 44 1 0.000000640 0.000000455 0.000000648 45 1 0.000000547 0.000000058 0.000000299 46 1 -0.000000767 0.000000534 -0.000000221 47 1 -0.000000779 0.000001039 -0.000000019 48 1 -0.000000690 0.000000989 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 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 0.000000168 RMS 0.000000044 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= -5.14D-11 DEPred=-2.58D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.41510035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.202227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979468 6.699242 2 9 0 -1.993318 10.817170 2.790036 3 9 0 2.391331 9.345237 -0.041477 4 8 0 1.083778 8.428249 4.480557 5 7 0 1.110905 11.214540 5.090711 6 7 0 2.125528 10.941214 5.939059 7 7 0 2.681286 12.651144 4.565564 8 7 0 -0.489328 7.380105 6.492308 9 7 0 3.766287 4.199799 11.972322 10 6 0 3.039746 11.827493 5.584273 11 6 0 1.459771 12.231650 4.281606 12 6 0 -0.109698 10.439042 5.114164 13 6 0 -0.053195 9.196322 4.182570 14 6 0 -1.352530 8.344516 4.379679 15 6 0 -1.369750 7.119392 3.455922 16 6 0 -1.475309 7.895679 5.810243 17 6 0 -2.183650 7.277657 8.054298 18 6 0 -0.864031 7.030403 7.772166 19 6 0 2.981169 4.681848 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110582 6.362882 10.063663 22 6 0 0.820024 5.787032 10.912853 23 6 0 2.016335 5.273703 10.389926 24 6 0 2.265927 5.345702 9.012288 25 6 0 1.325501 5.920959 8.171946 26 6 0 0.071825 9.645959 2.730734 27 6 0 1.188354 9.284800 1.974630 28 6 0 1.303023 9.709454 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997290 11.884475 6.084738 33 1 0 0.801805 12.632160 3.523086 34 1 0 0.898477 7.980577 5.330079 35 1 0 -2.210878 8.979445 4.143990 36 1 0 -2.733845 7.070013 8.960870 37 1 0 -1.020682 6.776256 10.485665 38 1 0 0.630836 5.739747 11.979820 39 1 0 3.190891 4.948697 8.607846 40 1 0 1.514008 5.969826 7.105387 41 1 0 1.960987 8.672030 2.421736 42 1 0 0.462294 10.806136 -0.986513 43 1 0 -1.565890 11.471808 0.357051 44 1 0 -0.941702 11.087870 4.836172 45 1 0 -0.251743 10.115179 6.146551 46 1 0 -0.490048 6.497026 3.635559 47 1 0 -2.265128 6.519468 3.637551 48 1 0 -1.371480 7.427380 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246567 4.795764 0.000000 5 N 5.447018 3.884227 5.610092 2.852444 0.000000 6 N 5.938705 5.186196 6.195531 3.086659 1.350503 7 N 7.633030 5.326151 5.677844 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384987 9 N 9.349224 12.699489 13.141437 9.011225 10.179106 10 C 7.218949 5.844677 6.183130 4.074169 2.083204 11 C 6.596127 4.018627 5.280931 3.827115 1.345686 12 C 4.088703 3.015390 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233804 7.162036 2.932682 4.268614 17 C 1.714636 6.346403 9.526117 4.977104 5.927561 18 C 2.543225 6.358971 8.775469 4.072177 5.347670 19 C 8.188864 11.582968 12.242061 7.976603 9.179386 20 C 3.982864 7.642705 9.471927 4.748864 6.060381 21 C 4.699270 8.734473 10.829028 6.071516 7.054138 22 C 6.073826 9.959787 11.624421 6.958450 7.964910 23 C 6.764675 10.225736 11.204114 6.763243 8.012180 24 C 6.297186 9.316359 9.898619 5.606795 7.152348 25 C 4.981853 7.997024 8.962253 4.468924 6.128789 26 C 5.267969 2.374883 3.627077 2.359819 3.018216 27 C 6.424969 3.624374 2.348508 2.650338 3.666042 28 C 7.595403 4.078187 1.344839 4.035986 4.683678 29 C 7.844069 3.617362 2.352956 4.949731 5.155928 30 C 6.931798 2.343703 3.610226 4.799941 4.715039 31 C 5.611427 1.354431 4.068847 3.688101 3.682629 32 H 8.006679 6.919653 6.823294 4.796607 3.125399 33 H 6.777018 3.412370 5.102604 4.320778 2.136033 34 H 4.099366 4.781272 5.739732 0.977974 3.249760 35 H 2.845821 2.292980 6.231554 3.357358 4.114144 36 H 2.448617 7.257324 10.605957 6.040882 6.851083 37 H 4.423457 8.746297 11.360554 6.574127 7.303940 38 H 6.770108 10.822132 12.673219 7.979482 8.812698 39 H 7.122450 9.755097 9.735483 5.794973 7.480465 40 H 4.926404 7.377014 7.952406 3.621971 5.632800 41 H 6.561007 4.513734 2.589559 2.251149 3.782912 42 H 8.877531 4.504718 2.597788 5.994118 6.125370 43 H 7.374191 2.555516 4.510069 5.769514 5.444168 44 H 4.150769 2.316430 6.159329 3.361936 2.072205 45 H 3.497301 3.846046 6.772764 2.721191 2.044554 46 H 4.208511 4.651706 5.471311 2.630699 5.189938 47 H 3.463531 4.388895 6.572886 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194510 11.289930 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975807 0.000000 11 C 2.203544 1.322387 5.676591 11.356837 2.087248 12 C 2.434925 3.603324 3.376462 10.049166 3.473873 13 C 3.297990 4.422654 2.970479 10.011689 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945680 3.172184 10.364939 6.792624 16 C 4.717829 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044453 2.306737 7.760533 7.354310 18 C 5.252827 7.378638 1.378670 6.862468 6.560367 19 C 8.261207 10.413666 6.486659 1.163213 9.127017 20 C 5.643475 7.883080 2.462904 5.393122 6.869675 21 C 6.555431 8.807149 3.732662 4.832392 7.736373 22 C 7.280698 9.532493 4.877859 3.510305 8.355124 23 C 7.207137 9.422950 5.089863 2.592214 8.191082 24 C 6.385468 8.562439 4.252120 3.510837 7.373173 25 C 5.552368 7.754969 2.871218 4.833496 6.672468 26 C 4.023523 4.382582 4.427011 11.345336 4.659435 27 C 4.397579 4.502672 5.181882 11.508988 4.787741 28 C 5.483276 5.080316 6.531366 12.821910 5.635121 29 C 6.175888 5.530412 7.208053 13.915183 6.306056 30 C 5.916255 5.428601 6.690523 13.790187 6.208617 31 C 4.909040 4.873730 5.365996 12.571945 5.434541 32 H 2.101061 2.151171 6.370652 9.683555 1.081944 33 H 3.232408 2.149318 6.169877 12.299692 3.147119 34 H 3.262190 5.057380 1.907183 8.163210 4.410035 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932602 3.350793 7.717427 8.207885 37 H 6.922220 9.125046 4.073557 5.635898 8.125620 38 H 8.110497 10.341323 5.835952 3.493214 9.152405 39 H 6.645877 8.713635 4.891959 3.494514 7.515495 40 H 5.142857 7.242462 2.525492 5.647372 6.241307 41 H 4.189013 4.576918 4.923685 10.699236 4.595901 42 H 7.123773 6.257279 8.281065 14.916147 7.131736 43 H 6.713189 6.094335 7.452678 14.704718 6.975833 44 H 3.262785 3.955136 4.085945 10.978857 4.118085 45 H 2.525234 4.187278 2.767061 9.223659 3.752609 46 H 5.647846 6.985374 2.990124 9.638218 6.683623 47 H 6.642789 7.932570 3.470418 10.546432 7.752841 48 H 6.086693 6.954837 4.179220 11.326927 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681096 4.387803 4.270113 3.670762 4.346681 19 C 10.394362 8.972012 8.927984 8.919926 9.263368 20 C 7.400312 5.369019 5.282776 4.933532 5.478280 21 C 8.386932 6.411913 6.528318 6.146298 6.769051 22 C 9.269079 7.492021 7.594899 7.344596 7.885184 23 C 9.275471 7.683385 7.628969 7.543356 7.934264 24 C 8.393182 6.839669 6.597861 6.599028 6.872941 25 C 7.414688 5.641179 5.342652 5.237057 5.562508 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664302 28 C 4.416434 4.729811 3.809707 4.770107 4.655264 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372072 4.400201 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564715 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414292 2.665912 1.923667 2.470373 3.065772 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131693 5.747491 5.877009 4.951738 5.671653 37 H 8.625793 6.564976 6.820686 6.312894 7.046763 38 H 10.104179 8.352784 8.556455 8.275307 8.863555 39 H 8.646070 7.296820 6.938983 7.074720 7.214824 40 H 6.869288 5.155122 4.627014 4.613640 4.791258 41 H 4.047373 3.828737 2.726233 3.862667 3.817595 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290407 6.763000 27 C 4.872032 7.236118 6.550269 10.519514 7.365486 28 C 6.126820 8.529473 7.903283 11.853596 8.745241 29 C 6.579276 8.992568 8.553382 12.907190 9.546558 30 C 5.875451 8.224462 7.967938 12.730871 9.097429 31 C 4.534347 6.862832 6.616152 11.491680 7.770011 32 H 6.777550 7.956504 7.074028 8.928403 7.173689 33 H 5.731543 7.623353 7.225605 11.307115 8.092885 34 H 2.423351 4.173125 3.158014 7.099943 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888030 7.130781 6.269192 9.752744 6.897542 42 H 7.643361 10.059197 9.629630 13.924167 10.616585 43 H 6.521826 8.787499 8.671945 13.627231 9.876279 44 H 3.379886 5.139697 5.008905 9.885331 6.130770 45 H 2.556637 3.927250 3.540249 8.132810 4.485815 46 H 2.766988 4.796136 4.187586 8.573784 5.083941 47 H 2.690421 4.482091 4.395358 9.435870 5.582052 48 H 3.436362 5.706846 5.403191 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077345 9.031111 7.922386 6.712236 27 C 8.698120 9.605305 9.359042 8.136724 7.052727 28 C 10.081370 10.988524 10.717450 9.472947 8.413583 29 C 10.846739 11.853572 11.708557 10.518358 9.377560 30 C 10.332330 11.439320 11.457318 10.361673 9.131637 31 C 8.978982 10.109977 10.189789 9.146825 7.884952 32 H 7.949494 8.401460 8.133950 7.370462 6.859914 33 H 9.105791 10.072972 10.137823 9.239451 8.180854 34 H 5.103132 5.998764 5.846266 4.729814 3.535616 35 H 6.804423 8.074366 8.403189 7.546270 6.171284 36 H 2.932183 4.252796 5.275713 5.289009 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662780 7.388696 6.406025 42 H 11.923804 12.919532 12.745440 11.534533 10.415731 43 H 11.065142 12.224330 12.325073 11.274977 10.012225 44 H 7.095275 8.254006 8.567304 7.791105 6.554736 45 H 5.426180 6.526805 6.825709 6.107292 4.917459 46 H 6.440692 7.428284 7.307527 6.150622 4.920049 47 H 6.779491 7.936287 8.091812 7.127130 5.814771 48 H 7.831952 8.934991 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616175 6.435976 7.197646 7.207267 33 H 3.174601 3.708363 4.122247 4.110020 3.623807 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002131 5.059905 4.106818 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340726 9.143870 10.514494 11.166443 10.527543 38 H 10.055674 10.629302 12.014888 12.850673 12.390311 39 H 8.144525 8.173830 9.455331 10.592918 10.578236 40 H 5.893338 6.117170 7.455022 8.467679 8.313683 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324182 3.653410 4.731920 5.436428 5.219755 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991171 0.000000 35 H 2.835415 7.123697 4.775364 3.474570 0.000000 36 H 7.860999 8.761242 8.544460 5.215893 5.207856 37 H 9.150466 8.404885 9.278500 5.631485 6.818171 38 H 11.044731 9.156565 10.911046 7.022251 8.942663 39 H 9.441055 7.424377 9.518304 5.019085 8.084062 40 H 7.126739 6.495497 7.597816 2.752038 5.630494 41 H 3.369655 5.280522 4.270749 3.172616 4.523839 42 H 3.390749 7.978822 4.877102 6.933497 6.066689 43 H 2.136509 7.995353 4.120216 6.556890 4.579169 44 H 2.813193 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246878 7.426930 6.270678 2.645813 3.063032 47 H 4.426061 8.601739 6.839896 3.874002 2.512153 48 H 3.062201 7.887413 5.749554 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712191 2.456494 0.000000 39 H 6.302945 4.960194 4.306954 0.000000 40 H 4.764188 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804048 10.085860 7.324195 5.425706 42 H 11.096142 12.249491 13.922015 11.567479 9.485507 43 H 9.734764 11.177400 13.144234 11.543551 9.235671 44 H 6.030595 7.107251 9.061291 8.306220 6.113446 45 H 4.832624 5.528796 7.345092 6.678491 4.606646 46 H 5.807054 6.876299 8.453197 6.377325 4.041521 47 H 5.372199 6.965002 8.864989 7.545813 5.158475 48 H 6.702991 8.111928 9.924022 8.087217 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996186 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494508 6.390535 6.054297 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662118351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000016 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2931 2780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3152 1521. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000759 0.000000252 2 9 0.000000347 0.000001086 0.000000683 3 9 -0.000000445 0.000000339 -0.000000137 4 8 -0.000000194 -0.000000068 -0.000000046 5 7 0.000000715 0.000000067 0.000000269 6 7 0.000000894 -0.000000736 0.000000227 7 7 0.000000847 -0.000000483 0.000000344 8 7 -0.000000257 0.000000052 0.000000003 9 7 -0.000000376 -0.000002087 -0.000001117 10 6 0.000000926 -0.000000833 0.000000281 11 6 0.000001020 -0.000000101 0.000000387 12 6 0.000000408 0.000000079 0.000000406 13 6 0.000000096 0.000000339 0.000000097 14 6 -0.000000185 0.000000672 0.000000198 15 6 -0.000000617 0.000000792 -0.000000048 16 6 -0.000000096 0.000000519 0.000000053 17 6 0.000000054 0.000000262 0.000000111 18 6 -0.000000110 -0.000000099 -0.000000036 19 6 -0.000000408 -0.000001702 -0.000001019 20 6 -0.000000223 -0.000000470 -0.000000278 21 6 0.000000002 -0.000000631 -0.000000351 22 6 -0.000000050 -0.000001046 -0.000000534 23 6 -0.000000361 -0.000001268 -0.000000766 24 6 -0.000000467 -0.000001155 -0.000000775 25 6 -0.000000397 -0.000000770 -0.000000513 26 6 -0.000000026 0.000000550 0.000000174 27 6 -0.000000250 0.000000370 0.000000016 28 6 -0.000000233 0.000000471 0.000000170 29 6 -0.000000129 0.000000922 0.000000280 30 6 0.000000053 0.000001118 0.000000505 31 6 0.000000146 0.000000873 0.000000583 32 1 0.000001042 -0.000001136 0.000000113 33 1 0.000000959 0.000000153 0.000000689 34 1 -0.000000186 -0.000000111 -0.000000186 35 1 -0.000000037 0.000000940 0.000000386 36 1 0.000000040 0.000000275 0.000000169 37 1 0.000000130 -0.000000429 -0.000000127 38 1 0.000000038 -0.000001163 -0.000000512 39 1 -0.000000637 -0.000001350 -0.000000949 40 1 -0.000000532 -0.000000617 -0.000000590 41 1 -0.000000357 0.000000069 -0.000000211 42 1 -0.000000159 0.000001047 0.000000345 43 1 0.000000186 0.000001400 0.000000724 44 1 0.000000657 0.000000472 0.000000553 45 1 0.000000529 0.000000051 0.000000375 46 1 -0.000000825 0.000000543 -0.000000243 47 1 -0.000000807 0.000001044 -0.000000004 48 1 -0.000000696 0.000000994 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 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 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.55D-12 DEPred=-1.20D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.92425100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-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 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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-0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.083897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817162 2.790036 3 9 0 2.391339 9.345249 -0.041474 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681259 12.651173 4.565567 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766274 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584266 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439040 5.114164 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455922 16 6 0 -1.475304 7.895676 5.810242 17 6 0 -2.183644 7.277666 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345652 9.012283 25 6 0 1.325482 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730734 27 6 0 1.188361 9.284805 1.974631 28 6 0 1.303029 9.709461 0.659613 29 6 0 0.339176 10.493156 0.044166 30 6 0 -0.779365 10.860556 0.785696 31 6 0 -0.891912 10.436114 2.099971 32 1 0 3.997281 11.884502 6.084725 33 1 0 0.801772 12.632180 3.523101 34 1 0 0.898482 7.980577 5.330079 35 1 0 -2.210873 8.979435 4.143984 36 1 0 -2.733839 7.070025 8.960873 37 1 0 -1.020646 6.776327 10.485672 38 1 0 0.630865 5.739807 11.979829 39 1 0 3.190853 4.948612 8.607837 40 1 0 1.513975 5.969754 7.105379 41 1 0 1.960996 8.672039 2.421737 42 1 0 0.462297 10.806140 -0.986512 43 1 0 -1.565891 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836173 45 1 0 -0.251742 10.115175 6.146551 46 1 0 -0.490034 6.497021 3.635563 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795766 0.000000 5 N 5.447008 3.884220 5.610091 2.852449 0.000000 6 N 5.938701 5.186189 6.195518 3.086656 1.350503 7 N 7.633018 5.326141 5.677853 4.515775 2.192192 8 N 2.556052 5.270883 7.406101 2.760511 4.384995 9 N 9.349223 12.699492 13.141447 9.011230 10.179128 10 C 7.218943 5.844668 6.183123 4.074175 2.083204 11 C 6.596112 4.018618 5.280943 3.827129 1.345686 12 C 4.088691 3.015388 5.833711 2.422628 1.446312 13 C 4.036801 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346395 9.526118 4.977103 5.927555 18 C 2.543225 6.358967 8.775471 4.072177 5.347672 19 C 8.188863 11.582970 12.242069 7.976608 9.179406 20 C 3.982864 7.642703 9.471932 4.748866 6.060388 21 C 4.699271 8.734460 10.829022 6.071505 7.054119 22 C 6.073827 9.959776 11.624418 6.958442 7.964899 23 C 6.764674 10.225737 11.204121 6.763247 8.012196 24 C 6.297184 9.316370 9.898637 5.606812 7.152392 25 C 4.981851 7.997036 8.962271 4.468944 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666041 28 C 7.595401 4.078187 1.344839 4.035988 4.683676 29 C 7.844065 3.617362 2.352956 4.949733 5.155925 30 C 6.931792 2.343703 3.610226 4.799942 4.715034 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006676 6.919644 6.823282 4.796611 3.125399 33 H 6.776998 3.412360 5.102630 4.320795 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249767 35 H 2.845820 2.292977 6.231552 3.357358 4.114143 36 H 2.448619 7.257317 10.605959 6.040881 6.851075 37 H 4.423459 8.746271 11.360538 6.574106 7.303896 38 H 6.770110 10.822115 12.673208 7.979468 8.812671 39 H 7.122447 9.755117 9.735513 5.795002 7.480531 40 H 4.926400 7.377036 7.952436 3.622009 5.632870 41 H 6.561008 4.513734 2.589559 2.251151 3.782914 42 H 8.877527 4.504718 2.597788 5.994120 6.125366 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150750 2.316428 6.159331 3.361936 2.072204 45 H 3.497290 3.846046 6.772764 2.721190 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611350 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194540 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297987 4.422659 2.970481 10.011694 4.295826 14 C 4.612092 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191114 24 C 6.385522 8.562502 4.252122 3.510837 7.373240 25 C 5.552422 7.755027 2.871222 4.833496 6.672530 26 C 4.023514 4.382585 4.427013 11.345342 4.659430 27 C 4.397568 4.502680 5.181885 11.508996 4.787736 28 C 5.483264 5.080321 6.531368 12.821918 5.635113 29 C 6.175876 5.530411 7.208055 13.915191 6.306047 30 C 5.916244 5.428595 6.690524 13.790193 6.208606 31 C 4.909031 4.873725 5.365996 12.571950 5.434532 32 H 2.101061 2.151171 6.370667 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299718 3.147119 34 H 3.262194 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947800 6.144497 36 H 6.908766 8.932593 3.350793 7.717423 8.207882 37 H 6.922179 9.124997 4.073551 5.635899 8.125575 38 H 8.110474 10.341295 5.835948 3.493214 9.152381 39 H 6.645956 8.713729 4.891963 3.494513 7.515592 40 H 5.142940 7.242552 2.525498 5.647372 6.241401 41 H 4.189003 4.576931 4.923689 10.699245 4.595900 42 H 7.123761 6.257277 8.281067 14.916155 7.131725 43 H 6.713179 6.094325 7.452677 14.704723 6.975821 44 H 3.262787 3.955132 4.085944 10.978864 4.118085 45 H 2.525238 4.187278 2.767063 9.223666 3.752611 46 H 5.647844 6.985385 2.990119 9.638207 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394387 8.972020 8.927989 8.919925 9.263360 20 C 7.400321 5.369020 5.282777 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269067 7.492007 7.594891 7.344593 7.885183 23 C 9.275492 7.683391 7.628972 7.543355 7.934258 24 C 8.393233 6.839695 6.597877 6.599031 6.872929 25 C 7.414736 5.641206 5.342669 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534616 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125931 5.093406 30 C 4.372071 4.400200 3.851722 4.424443 4.634113 31 C 3.676122 3.114036 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736169 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877006 4.951738 5.671658 37 H 8.625744 6.564936 6.820663 6.312886 7.046769 38 H 10.104151 8.352759 8.556441 8.275302 8.863557 39 H 8.646147 7.296862 6.939008 7.074724 7.214808 40 H 6.869365 5.155169 4.627046 4.613646 4.791239 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138419 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756127 10.290412 6.763002 27 C 4.872033 7.236118 6.550270 10.519521 7.365489 28 C 6.126820 8.529473 7.903284 11.853603 8.745244 29 C 6.579275 8.992566 8.553382 12.907196 9.546560 30 C 5.875449 8.224458 7.967936 12.730876 9.097429 31 C 4.534345 6.862827 6.616150 11.491684 7.770011 32 H 6.777556 7.956507 7.074040 8.928448 7.173710 33 H 5.731540 7.623339 7.225603 11.307137 8.092891 34 H 2.423350 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130784 6.269196 9.752752 6.897547 42 H 7.643360 10.059195 9.629630 13.924174 10.616587 43 H 6.521823 8.787494 8.671942 13.627235 9.876278 44 H 3.379879 5.139682 5.008898 9.885337 6.130767 45 H 2.556635 3.927240 3.540245 8.132816 4.485814 46 H 2.766988 4.796140 4.187584 8.573773 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031115 7.922402 6.712252 27 C 8.698112 9.605300 9.359048 8.136742 7.052745 28 C 10.081362 10.988519 10.717456 9.472964 8.413600 29 C 10.846730 11.853566 11.708562 10.518374 9.377575 30 C 10.332319 11.439312 11.457322 10.361687 9.131651 31 C 8.978970 10.109968 10.189791 9.146839 7.884966 32 H 7.949483 8.401459 8.133989 7.370538 6.859983 33 H 9.105769 10.072958 10.137841 9.239496 8.180897 34 H 5.103122 5.998757 5.846269 4.729830 3.535635 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247576 9.040134 8.662787 7.388715 6.406045 42 H 11.923795 12.919526 12.745445 11.534549 10.415747 43 H 11.065130 12.224321 12.325076 11.274991 10.012238 44 H 7.095252 8.253989 8.567308 7.791126 6.554758 45 H 5.426157 6.526788 6.825713 6.107317 4.917486 46 H 6.440692 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936291 8.091804 7.127111 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616167 6.435965 7.197633 7.207254 33 H 3.174614 3.708386 4.122270 4.110037 3.623814 34 H 3.195849 3.611659 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002128 5.059902 4.106815 36 H 7.302181 8.312430 9.600721 10.033390 9.220717 37 H 8.340705 9.143851 10.514475 11.166422 10.527520 38 H 10.055660 10.629290 12.014876 12.850660 12.390296 39 H 8.144551 8.173859 9.455359 10.592945 10.578260 40 H 5.893367 6.117202 7.455052 8.467706 8.313708 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937863 4.995765 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117141 4.163198 0.000000 34 H 4.434949 5.041099 4.991186 0.000000 35 H 2.835412 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761244 8.544441 5.215892 5.207856 37 H 9.150443 8.404843 9.278449 5.631466 6.818162 38 H 11.044716 9.156544 10.911016 7.022239 8.942658 39 H 9.441078 7.424486 9.518374 5.019110 8.084068 40 H 7.126765 6.495598 7.597886 2.752077 5.630501 41 H 3.369655 5.280517 4.270775 3.172619 4.523839 42 H 3.390749 7.978807 4.877117 6.933498 6.066686 43 H 2.136509 7.995339 4.120215 6.556890 4.579166 44 H 2.813193 5.156272 2.673725 3.644924 2.556436 45 H 4.109456 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804031 10.085849 7.324226 5.425742 42 H 11.096140 12.249471 13.922002 11.567505 9.485534 43 H 9.734758 11.177377 13.144219 11.543574 9.235694 44 H 6.030580 7.107208 9.061264 8.306257 6.113486 45 H 4.832614 5.528751 7.345065 6.678530 4.606694 46 H 5.807058 6.876305 8.453199 6.377304 4.041495 47 H 5.372208 6.965019 8.864999 7.545786 5.158443 48 H 6.702996 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996187 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557341 5.128180 4.538686 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658092935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000070 0.000000697 0.000000393 2 9 0.000000296 0.000001124 0.000000660 3 9 -0.000000461 0.000000329 -0.000000109 4 8 -0.000000113 -0.000000029 -0.000000169 5 7 0.000000674 -0.000000356 0.000000411 6 7 0.000000634 -0.000000464 0.000000170 7 7 0.000001246 -0.000000568 0.000000449 8 7 -0.000000107 0.000000064 -0.000000176 9 7 -0.000000430 -0.000002051 -0.000001171 10 6 0.000000981 -0.000000719 0.000000117 11 6 0.000000839 -0.000000128 0.000000560 12 6 0.000000589 0.000000265 0.000000335 13 6 -0.000000026 0.000000310 0.000000216 14 6 -0.000000187 0.000000629 0.000000170 15 6 -0.000000689 0.000000853 0.000000005 16 6 -0.000000251 0.000000425 0.000000159 17 6 -0.000000100 0.000000310 0.000000090 18 6 -0.000000162 -0.000000016 -0.000000105 19 6 -0.000000356 -0.000001712 -0.000000964 20 6 -0.000000160 -0.000000478 -0.000000385 21 6 -0.000000065 -0.000000654 -0.000000261 22 6 -0.000000131 -0.000001047 -0.000000503 23 6 -0.000000235 -0.000001345 -0.000000726 24 6 -0.000000451 -0.000001133 -0.000000763 25 6 -0.000000407 -0.000000699 -0.000000596 26 6 -0.000000003 0.000000508 0.000000245 27 6 -0.000000207 0.000000314 0.000000036 28 6 -0.000000300 0.000000579 -0.000000008 29 6 -0.000000098 0.000000880 0.000000365 30 6 0.000000086 0.000001080 0.000000570 31 6 0.000000095 0.000000946 0.000000378 32 1 0.000001016 -0.000001158 0.000000092 33 1 0.000000896 0.000000224 0.000000582 34 1 -0.000000154 -0.000000165 -0.000000137 35 1 -0.000000026 0.000000945 0.000000408 36 1 0.000000007 0.000000298 0.000000118 37 1 0.000000138 -0.000000477 -0.000000117 38 1 0.000000015 -0.000001178 -0.000000496 39 1 -0.000000610 -0.000001327 -0.000000964 40 1 -0.000000504 -0.000000608 -0.000000561 41 1 -0.000000327 0.000000026 -0.000000147 42 1 -0.000000161 0.000001036 0.000000380 43 1 0.000000207 0.000001388 0.000000732 44 1 0.000000650 0.000000462 0.000000631 45 1 0.000000544 0.000000054 0.000000313 46 1 -0.000000783 0.000000535 -0.000000228 47 1 -0.000000786 0.000001040 -0.000000016 48 1 -0.000000692 0.000000991 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000035 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.82D-12 DEPred=-1.08D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.06252354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 -0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54388 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00001 -0.00001 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00001 -0.00001 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 0.00000 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0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.261194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979469 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391333 9.345239 -0.041476 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110904 11.214541 5.090712 6 7 0 2.125527 10.941216 5.939058 7 7 0 2.681281 12.651148 4.565565 8 7 0 -0.489328 7.380103 6.492307 9 7 0 3.766285 4.199795 11.972321 10 6 0 3.039743 11.827496 5.584273 11 6 0 1.459767 12.231653 4.281607 12 6 0 -0.109698 10.439041 5.114164 13 6 0 -0.053195 9.196322 4.182570 14 6 0 -1.352529 8.344515 4.379678 15 6 0 -1.369747 7.119391 3.455922 16 6 0 -1.475309 7.895679 5.810243 17 6 0 -2.183649 7.277659 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681845 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362889 10.063664 22 6 0 0.820028 5.787039 10.912854 23 6 0 2.016334 5.273701 10.389926 24 6 0 2.265922 5.345693 9.012286 25 6 0 1.325497 5.920950 8.171945 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188356 9.284801 1.974630 28 6 0 1.303024 9.709456 0.659612 29 6 0 0.339174 10.493154 0.044166 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997288 11.884480 6.084737 33 1 0 0.801800 12.632162 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210878 8.979443 4.143989 36 1 0 -2.733844 7.070016 8.960871 37 1 0 -1.020674 6.776270 10.485666 38 1 0 0.630842 5.739759 11.979822 39 1 0 3.190884 4.948680 8.607843 40 1 0 1.514001 5.969812 7.105385 41 1 0 1.960988 8.672032 2.421736 42 1 0 0.462295 10.806137 -0.986513 43 1 0 -1.565890 11.471807 0.357050 44 1 0 -0.941704 11.087868 4.836172 45 1 0 -0.251743 10.115178 6.146551 46 1 0 -0.490046 6.497025 3.635559 47 1 0 -2.265126 6.519466 3.637550 48 1 0 -1.371477 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795764 0.000000 5 N 5.447016 3.884226 5.610092 2.852445 0.000000 6 N 5.938704 5.186195 6.195529 3.086659 1.350503 7 N 7.633028 5.326150 5.677845 4.515763 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384988 9 N 9.349224 12.699489 13.141438 9.011225 10.179109 10 C 7.218948 5.844676 6.183129 4.074170 2.083204 11 C 6.596124 4.018626 5.280932 3.827117 1.345686 12 C 4.088700 3.015390 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848522 15 C 3.715539 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358971 8.775469 4.072176 5.347670 19 C 8.188864 11.582968 12.242061 7.976603 9.179389 20 C 3.982864 7.642705 9.471928 4.748864 6.060382 21 C 4.699270 8.734471 10.829026 6.071513 7.054133 22 C 6.073827 9.959784 11.624420 6.958448 7.964907 23 C 6.764675 10.225736 11.204114 6.763244 8.012182 24 C 6.297186 9.316361 9.898621 5.606798 7.152356 25 C 4.981853 7.997026 8.962256 4.468928 6.128797 26 C 5.267968 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035986 4.683678 29 C 7.844068 3.617362 2.352956 4.949732 5.155928 30 C 6.931797 2.343703 3.610226 4.799941 4.715038 31 C 5.611426 1.354431 4.068847 3.688101 3.682628 32 H 8.006678 6.919651 6.823292 4.796608 3.125399 33 H 6.777014 3.412368 5.102607 4.320780 2.136033 34 H 4.099366 4.781272 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231554 3.357358 4.114144 36 H 2.448617 7.257323 10.605957 6.040882 6.851081 37 H 4.423457 8.746292 11.360551 6.574122 7.303931 38 H 6.770109 10.822129 12.673216 7.979479 8.812691 39 H 7.122449 9.755101 9.735488 5.794979 7.480477 40 H 4.926403 7.377018 7.952411 3.621978 5.632813 41 H 6.561007 4.513734 2.589559 2.251149 3.782912 42 H 8.877530 4.504718 2.597788 5.994118 6.125369 43 H 7.374190 2.555516 4.510069 5.769515 5.444167 44 H 4.150765 2.316430 6.159329 3.361936 2.072205 45 H 3.497299 3.846046 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471312 2.630699 5.189939 47 H 3.463534 4.388896 6.572886 3.945793 5.962632 48 H 4.611345 3.467517 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194515 11.289935 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975813 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434926 3.603325 3.376463 10.049167 3.473873 13 C 3.297990 4.422654 2.970480 10.011689 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364937 6.792624 16 C 4.717829 6.437465 1.305063 8.894103 5.991323 17 C 6.038616 8.044451 2.306737 7.760532 7.354309 18 C 5.252827 7.378639 1.378670 6.862467 6.560368 19 C 8.261211 10.413671 6.486659 1.163213 9.127022 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555426 8.807144 3.732661 4.832392 7.736369 22 C 7.280695 9.532489 4.877858 3.510305 8.355121 23 C 7.207140 9.422954 5.089863 2.592214 8.191087 24 C 6.385477 8.562449 4.252120 3.510837 7.373185 25 C 5.552378 7.754979 2.871219 4.833496 6.672479 26 C 4.023522 4.382583 4.427011 11.345336 4.659434 27 C 4.397578 4.502673 5.181882 11.508989 4.787740 28 C 5.483274 5.080317 6.531366 12.821911 5.635120 29 C 6.175887 5.530412 7.208053 13.915184 6.306055 30 C 5.916253 5.428600 6.690523 13.790188 6.208615 31 C 4.909039 4.873730 5.365996 12.571946 5.434540 32 H 2.101061 2.151171 6.370655 9.683562 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057382 1.907183 8.163210 4.410037 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908765 8.932600 3.350793 7.717427 8.207883 37 H 6.922211 9.125035 4.073556 5.635898 8.125610 38 H 8.110490 10.341315 5.835951 3.493214 9.152398 39 H 6.645892 8.713652 4.891959 3.494514 7.515513 40 H 5.142873 7.242478 2.525493 5.647372 6.241325 41 H 4.189012 4.576919 4.923685 10.699237 4.595901 42 H 7.123772 6.257278 8.281066 14.916148 7.131734 43 H 6.713188 6.094334 7.452677 14.704719 6.975831 44 H 3.262785 3.955135 4.085945 10.978858 4.118085 45 H 2.525234 4.187278 2.767061 9.223660 3.752609 46 H 5.647846 6.985375 2.990123 9.638216 6.683623 47 H 6.642789 7.932571 3.470417 10.546430 7.752841 48 H 6.086692 6.954837 4.179220 11.326925 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214550 4.789572 4.817715 3.915581 4.672532 18 C 6.681095 4.387802 4.270112 3.670762 4.346681 19 C 10.394365 8.972013 8.927985 8.919926 9.263366 20 C 7.400313 5.369019 5.282776 4.933532 5.478280 21 C 8.386927 6.411908 6.528315 6.146298 6.769051 22 C 9.269075 7.492018 7.594897 7.344595 7.885184 23 C 9.275474 7.683386 7.628969 7.543356 7.934263 24 C 8.393191 6.839673 6.597864 6.599029 6.872939 25 C 7.414696 5.641184 5.342655 5.237058 5.562506 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372072 4.400201 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564715 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414294 2.665912 1.923667 2.470373 3.065771 35 H 4.906061 2.736169 2.168899 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671655 37 H 8.625783 6.564968 6.820681 6.312892 7.046765 38 H 10.104172 8.352778 8.556452 8.275306 8.863555 39 H 8.646084 7.296828 6.938987 7.074720 7.214820 40 H 6.869302 5.155131 4.627020 4.613641 4.791255 41 H 4.047375 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013393 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732914 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290407 6.763000 27 C 4.872032 7.236117 6.550269 10.519515 7.365486 28 C 6.126820 8.529473 7.903283 11.853596 8.745241 29 C 6.579276 8.992567 8.553382 12.907191 9.546558 30 C 5.875451 8.224461 7.967937 12.730871 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770010 32 H 6.777551 7.956503 7.074029 8.928409 7.173691 33 H 5.731542 7.623350 7.225604 11.307118 8.092886 34 H 2.423351 4.173124 3.158014 7.099943 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269192 9.752744 6.897543 42 H 7.643361 10.059197 9.629630 13.924168 10.616585 43 H 6.521825 8.787498 8.671944 13.627231 9.876279 44 H 3.379885 5.139694 5.008904 9.885332 6.130769 45 H 2.556637 3.927247 3.540248 8.132811 4.485814 46 H 2.766988 4.796137 4.187585 8.573782 5.083941 47 H 2.690421 4.482093 4.395358 9.435868 5.582052 48 H 3.436362 5.706847 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077343 9.031111 7.922389 6.712239 27 C 8.698118 9.605304 9.359042 8.136727 7.052730 28 C 10.081367 10.988522 10.717450 9.472949 8.413585 29 C 10.846737 11.853571 11.708557 10.518360 9.377562 30 C 10.332328 11.439318 11.457318 10.361675 9.131640 31 C 8.978980 10.109975 10.189789 9.146827 7.884954 32 H 7.949490 8.401457 8.133955 7.370475 6.859926 33 H 9.105786 10.072968 10.137825 9.239458 8.180861 34 H 5.103130 5.998762 5.846266 4.729817 3.535620 35 H 6.804422 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247580 9.040136 8.662780 7.388699 6.406028 42 H 11.923801 12.919530 12.745440 11.534535 10.415734 43 H 11.065140 12.224328 12.325073 11.274980 10.012227 44 H 7.095270 8.254002 8.567305 7.791109 6.554740 45 H 5.426175 6.526801 6.825709 6.107296 4.917464 46 H 6.440692 7.428283 7.307525 6.150619 4.920046 47 H 6.779493 7.936288 8.091811 7.127126 5.814768 48 H 7.831952 8.934990 8.935006 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627572 5.616174 6.435975 7.197644 7.207265 33 H 3.174603 3.708366 4.122249 4.110022 3.623808 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302183 8.312430 9.600721 10.033392 9.220721 37 H 8.340722 9.143865 10.514490 11.166438 10.527538 38 H 10.055671 10.629299 12.014885 12.850670 12.390307 39 H 8.144529 8.173835 9.455336 10.592923 10.578240 40 H 5.893344 6.117176 7.455028 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463043 4.490917 5.717378 6.142569 5.438083 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471507 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761241 8.544456 5.215892 5.207856 37 H 9.150461 8.404875 9.278490 5.631481 6.818169 38 H 11.044728 9.156558 10.911039 7.022248 8.942662 39 H 9.441059 7.424397 9.518316 5.019089 8.084063 40 H 7.126744 6.495516 7.597828 2.752046 5.630495 41 H 3.369655 5.280522 4.270753 3.172617 4.523839 42 H 3.390749 7.978820 4.877103 6.933497 6.066689 43 H 2.136509 7.995351 4.120215 6.556890 4.579169 44 H 2.813193 5.156272 2.673731 3.644924 2.556438 45 H 4.109456 4.603098 3.785197 2.558546 3.022971 46 H 4.246878 7.426931 6.270680 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085857 7.324200 5.425713 42 H 11.096142 12.249486 13.922012 11.567483 9.485512 43 H 9.734763 11.177396 13.144231 11.543555 9.235675 44 H 6.030592 7.107242 9.061285 8.306227 6.113453 45 H 4.832622 5.528786 7.345086 6.678498 4.606656 46 H 5.807055 6.876300 8.453198 6.377321 4.041516 47 H 5.372201 6.965005 8.864991 7.545808 5.158469 48 H 6.702993 8.111929 9.924022 8.087214 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557343 5.128179 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661793707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2980 2773. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000041 0.000000757 0.000000271 2 9 0.000000340 0.000001090 0.000000685 3 9 -0.000000451 0.000000338 -0.000000129 4 8 -0.000000184 -0.000000065 -0.000000054 5 7 0.000000755 0.000000029 0.000000292 6 7 0.000000854 -0.000000709 0.000000212 7 7 0.000000878 -0.000000480 0.000000338 8 7 -0.000000237 0.000000046 -0.000000005 9 7 -0.000000386 -0.000002079 -0.000001127 10 6 0.000000928 -0.000000853 0.000000293 11 6 0.000000963 -0.000000112 0.000000395 12 6 0.000000437 0.000000111 0.000000401 13 6 0.000000094 0.000000330 0.000000129 14 6 -0.000000185 0.000000665 0.000000193 15 6 -0.000000624 0.000000797 -0.000000044 16 6 -0.000000091 0.000000505 0.000000090 17 6 0.000000035 0.000000267 0.000000108 18 6 -0.000000117 -0.000000077 -0.000000078 19 6 -0.000000402 -0.000001705 -0.000001012 20 6 -0.000000217 -0.000000471 -0.000000289 21 6 -0.000000010 -0.000000634 -0.000000332 22 6 -0.000000048 -0.000001055 -0.000000532 23 6 -0.000000348 -0.000001275 -0.000000766 24 6 -0.000000465 -0.000001152 -0.000000761 25 6 -0.000000387 -0.000000766 -0.000000527 26 6 -0.000000036 0.000000547 0.000000191 27 6 -0.000000225 0.000000357 0.000000002 28 6 -0.000000244 0.000000491 0.000000138 29 6 -0.000000133 0.000000917 0.000000300 30 6 0.000000069 0.000001109 0.000000505 31 6 0.000000128 0.000000893 0.000000541 32 1 0.000001051 -0.000001137 0.000000115 33 1 0.000000953 0.000000164 0.000000674 34 1 -0.000000190 -0.000000111 -0.000000186 35 1 -0.000000039 0.000000944 0.000000385 36 1 0.000000037 0.000000277 0.000000161 37 1 0.000000129 -0.000000434 -0.000000126 38 1 0.000000034 -0.000001166 -0.000000511 39 1 -0.000000635 -0.000001345 -0.000000950 40 1 -0.000000531 -0.000000614 -0.000000586 41 1 -0.000000352 0.000000063 -0.000000202 42 1 -0.000000160 0.000001044 0.000000353 43 1 0.000000192 0.000001395 0.000000729 44 1 0.000000650 0.000000470 0.000000559 45 1 0.000000532 0.000000052 0.000000363 46 1 -0.000000819 0.000000542 -0.000000240 47 1 -0.000000805 0.000001044 -0.000000005 48 1 -0.000000696 0.000000994 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000031 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.96D-11 DEPred=-7.26D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.64835860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.874012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345248 -0.041474 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125527 10.941223 5.939049 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492307 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827513 5.584266 11 6 0 1.459749 12.231668 4.281612 12 6 0 -0.109700 10.439040 5.114164 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344510 4.379677 15 6 0 -1.369736 7.119385 3.455922 16 6 0 -1.475305 7.895677 5.810242 17 6 0 -2.183645 7.277666 8.054300 18 6 0 -0.864027 7.030404 7.772166 19 6 0 2.981160 4.681830 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362914 10.063668 22 6 0 0.820038 5.787060 10.912858 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265906 5.345656 9.012283 25 6 0 1.325483 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730734 27 6 0 1.188361 9.284805 1.974631 28 6 0 1.303029 9.709460 0.659613 29 6 0 0.339176 10.493156 0.044166 30 6 0 -0.779365 10.860556 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997281 11.884501 6.084726 33 1 0 0.801774 12.632178 3.523100 34 1 0 0.898482 7.980577 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070025 8.960873 37 1 0 -1.020649 6.776321 10.485672 38 1 0 0.630863 5.739802 11.979828 39 1 0 3.190855 4.948619 8.607837 40 1 0 1.513978 5.969759 7.105379 41 1 0 1.960995 8.672038 2.421737 42 1 0 0.462297 10.806139 -0.986512 43 1 0 -1.565890 11.471803 0.357051 44 1 0 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6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775471 4.072177 5.347672 19 C 8.188863 11.582970 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734461 10.829022 6.071506 7.054121 22 C 6.073827 9.959777 11.624418 6.958443 7.964900 23 C 6.764674 10.225737 11.204121 6.763247 8.012195 24 C 6.297184 9.316370 9.898636 5.606811 7.152389 25 C 4.981851 7.997035 8.962270 4.468942 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666041 28 C 7.595401 4.078187 1.344839 4.035988 4.683676 29 C 7.844065 3.617362 2.352956 4.949733 5.155925 30 C 6.931792 2.343703 3.610226 4.799942 4.715034 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006676 6.919644 6.823283 4.796611 3.125399 33 H 6.776999 3.412361 5.102628 4.320794 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249766 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040881 6.851075 37 H 4.423458 8.746274 11.360539 6.574107 7.303900 38 H 6.770110 10.822117 12.673209 7.979469 8.812674 39 H 7.122447 9.755116 9.735511 5.794999 7.480526 40 H 4.926400 7.377034 7.952433 3.622006 5.632864 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994120 6.125366 43 H 7.374184 2.555516 4.510069 5.769515 5.444163 44 H 4.150751 2.316428 6.159331 3.361936 2.072204 45 H 3.497291 3.846046 6.772764 2.721190 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194538 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975845 0.000000 11 C 2.203544 1.322386 5.676599 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297987 4.422658 2.970481 10.011694 4.295825 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743625 6.945685 3.172180 10.364931 6.792625 16 C 4.717831 6.437467 1.305063 8.894102 5.991326 17 C 6.038617 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378643 1.378670 6.862467 6.560376 19 C 8.261233 10.413700 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207160 9.422978 5.089862 2.592214 8.191112 24 C 6.385518 8.562497 4.252122 3.510837 7.373235 25 C 5.552418 7.755023 2.871221 4.833496 6.672525 26 C 4.023515 4.382584 4.427013 11.345341 4.659430 27 C 4.397569 4.502679 5.181885 11.508995 4.787736 28 C 5.483265 5.080321 6.531368 12.821917 5.635114 29 C 6.175877 5.530411 7.208055 13.915190 6.306047 30 C 5.916245 5.428596 6.690524 13.790193 6.208607 31 C 4.909032 4.873726 5.365997 12.571950 5.434533 32 H 2.101061 2.151171 6.370666 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262194 5.057394 1.907185 8.163214 4.410045 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207882 37 H 6.922182 9.125001 4.073551 5.635899 8.125579 38 H 8.110476 10.341298 5.835948 3.493214 9.152383 39 H 6.645950 8.713722 4.891962 3.494513 7.515584 40 H 5.142934 7.242545 2.525497 5.647372 6.241394 41 H 4.189004 4.576930 4.923689 10.699244 4.595900 42 H 7.123762 6.257277 8.281067 14.916155 7.131726 43 H 6.713180 6.094326 7.452677 14.704723 6.975822 44 H 3.262787 3.955133 4.085944 10.978864 4.118085 45 H 2.525237 4.187278 2.767063 9.223666 3.752611 46 H 5.647844 6.985383 2.990119 9.638208 6.683626 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086688 6.954840 4.179217 11.326918 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394386 8.972020 8.927988 8.919925 9.263360 20 C 7.400320 5.369020 5.282777 4.933532 5.478277 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269069 7.492008 7.594891 7.344593 7.885183 23 C 9.275491 7.683391 7.628972 7.543355 7.934258 24 C 8.393230 6.839693 6.597876 6.599031 6.872930 25 C 7.414732 5.641204 5.342667 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534616 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125931 5.093406 30 C 4.372071 4.400200 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414304 2.665913 1.923667 2.470372 3.065768 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877006 4.951738 5.671658 37 H 8.625749 6.564940 6.820665 6.312887 7.046768 38 H 10.104153 8.352761 8.556442 8.275303 8.863556 39 H 8.646141 7.296858 6.939006 7.074724 7.214808 40 H 6.869359 5.155166 4.627044 4.613646 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138419 5.438442 6.176502 6.056709 43 H 5.013389 5.081065 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732914 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247906 5.756127 10.290411 6.763001 27 C 4.872033 7.236118 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992566 8.553382 12.907196 9.546560 30 C 5.875449 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770011 32 H 6.777555 7.956506 7.074039 8.928445 7.173709 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423350 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130784 6.269195 9.752751 6.897547 42 H 7.643361 10.059196 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627235 9.876279 44 H 3.379879 5.139683 5.008898 9.885337 6.130767 45 H 2.556635 3.927240 3.540245 8.132816 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036390 9.077339 9.031115 7.922401 6.712251 27 C 8.698113 9.605300 9.359047 8.136741 7.052744 28 C 10.081362 10.988519 10.717455 9.472963 8.413598 29 C 10.846731 11.853566 11.708561 10.518373 9.377574 30 C 10.332320 11.439313 11.457321 10.361686 9.131650 31 C 8.978971 10.109969 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133986 7.370532 6.859978 33 H 9.105771 10.072960 10.137839 9.239493 8.180893 34 H 5.103123 5.998757 5.846269 4.729829 3.535634 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247576 9.040134 8.662786 7.388714 6.406043 42 H 11.923795 12.919526 12.745444 11.534548 10.415745 43 H 11.065131 12.224322 12.325076 11.274990 10.012237 44 H 7.095254 8.253991 8.567308 7.791125 6.554756 45 H 5.426159 6.526790 6.825713 6.107315 4.917484 46 H 6.440692 7.428282 7.307518 6.150607 4.920034 47 H 6.779498 7.936290 8.091804 7.127112 5.814754 48 H 7.831952 8.934989 8.935000 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616167 6.435965 7.197634 7.207255 33 H 3.174613 3.708384 4.122268 4.110035 3.623813 34 H 3.195849 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302181 8.312430 9.600721 10.033390 9.220717 37 H 8.340707 9.143852 10.514477 11.166424 10.527522 38 H 10.055661 10.629291 12.014877 12.850661 12.390297 39 H 8.144548 8.173856 9.455357 10.592943 10.578258 40 H 5.893365 6.117200 7.455050 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937863 4.995765 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041098 4.991185 0.000000 35 H 2.835412 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761243 8.544443 5.215892 5.207856 37 H 9.150445 8.404846 9.278453 5.631468 6.818163 38 H 11.044717 9.156546 10.911018 7.022240 8.942659 39 H 9.441076 7.424478 9.518369 5.019108 8.084068 40 H 7.126762 6.495590 7.597880 2.752074 5.630500 41 H 3.369655 5.280517 4.270773 3.172619 4.523839 42 H 3.390749 7.978808 4.877116 6.933498 6.066686 43 H 2.136509 7.995340 4.120215 6.556890 4.579166 44 H 2.813193 5.156272 2.673725 3.644924 2.556436 45 H 4.109456 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270691 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804033 10.085850 7.324223 5.425739 42 H 11.096140 12.249472 13.922003 11.567503 9.485532 43 H 9.734759 11.177379 13.144220 11.543572 9.235692 44 H 6.030581 7.107211 9.061266 8.306254 6.113483 45 H 4.832614 5.528755 7.345067 6.678527 4.606690 46 H 5.807058 6.876304 8.453198 6.377305 4.041497 47 H 5.372207 6.965017 8.864997 7.545788 5.158445 48 H 6.702996 8.111930 9.924022 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996187 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658504281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. 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 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000000708 0.000000358 2 9 0.000000310 0.000001118 0.000000658 3 9 -0.000000457 0.000000329 -0.000000116 4 8 -0.000000134 -0.000000032 -0.000000159 5 7 0.000000715 -0.000000272 0.000000383 6 7 0.000000651 -0.000000480 0.000000160 7 7 0.000001173 -0.000000511 0.000000366 8 7 -0.000000147 0.000000069 -0.000000139 9 7 -0.000000382 -0.000002081 -0.000001127 10 6 0.000000967 -0.000000803 0.000000203 11 6 0.000000846 -0.000000154 0.000000557 12 6 0.000000562 0.000000240 0.000000348 13 6 -0.000000005 0.000000330 0.000000198 14 6 -0.000000184 0.000000641 0.000000167 15 6 -0.000000672 0.000000836 -0.000000001 16 6 -0.000000216 0.000000424 0.000000148 17 6 -0.000000069 0.000000297 0.000000099 18 6 -0.000000144 -0.000000022 -0.000000122 19 6 -0.000000552 -0.000001596 -0.000001141 20 6 -0.000000180 -0.000000471 -0.000000378 21 6 -0.000000035 -0.000000672 -0.000000224 22 6 -0.000000006 -0.000001101 -0.000000551 23 6 -0.000000201 -0.000001361 -0.000000687 24 6 -0.000000470 -0.000001141 -0.000000634 25 6 -0.000000356 -0.000000733 -0.000000570 26 6 -0.000000000 0.000000509 0.000000238 27 6 -0.000000222 0.000000322 0.000000043 28 6 -0.000000284 0.000000554 0.000000027 29 6 -0.000000107 0.000000891 0.000000348 30 6 0.000000077 0.000001088 0.000000563 31 6 0.000000099 0.000000931 0.000000419 32 1 0.000001036 -0.000001144 0.000000096 33 1 0.000000919 0.000000208 0.000000604 34 1 -0.000000149 -0.000000161 -0.000000142 35 1 -0.000000032 0.000000945 0.000000405 36 1 0.000000006 0.000000292 0.000000135 37 1 0.000000116 -0.000000473 -0.000000121 38 1 0.000000001 -0.000001178 -0.000000526 39 1 -0.000000633 -0.000001304 -0.000000967 40 1 -0.000000509 -0.000000594 -0.000000576 41 1 -0.000000332 0.000000032 -0.000000159 42 1 -0.000000160 0.000001038 0.000000372 43 1 0.000000204 0.000001390 0.000000731 44 1 0.000000651 0.000000464 0.000000620 45 1 0.000000542 0.000000054 0.000000315 46 1 -0.000000794 0.000000540 -0.000000230 47 1 -0.000000791 0.000001040 -0.000000013 48 1 -0.000000693 0.000000995 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000038 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 2.27D-11 DEPred=-5.87D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.89234923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 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0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.175207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979468 6.699242 2 9 0 -1.993318 10.817171 2.790037 3 9 0 2.391329 9.345235 -0.041478 4 8 0 1.083778 8.428250 4.480558 5 7 0 1.110907 11.214540 5.090711 6 7 0 2.125529 10.941216 5.939059 7 7 0 2.681288 12.651143 4.565561 8 7 0 -0.489328 7.380106 6.492309 9 7 0 3.766286 4.199798 11.972322 10 6 0 3.039747 11.827493 5.584272 11 6 0 1.459773 12.231649 4.281603 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352529 8.344517 4.379679 15 6 0 -1.369750 7.119393 3.455923 16 6 0 -1.475309 7.895681 5.810244 17 6 0 -2.183650 7.277658 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123639 6.433673 8.681928 21 6 0 -0.110585 6.362876 10.063663 22 6 0 0.820021 5.787026 10.912853 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265929 5.345708 9.012289 25 6 0 1.325503 5.920964 8.171947 26 6 0 0.071825 9.645958 2.730734 27 6 0 1.188354 9.284799 1.974629 28 6 0 1.303022 9.709453 0.659610 29 6 0 0.339172 10.493153 0.044165 30 6 0 -0.779367 10.860558 0.785696 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997291 11.884476 6.084737 33 1 0 0.801807 12.632158 3.523083 34 1 0 0.898477 7.980577 5.330079 35 1 0 -2.210878 8.979446 4.143990 36 1 0 -2.733846 7.070014 8.960871 37 1 0 -1.020687 6.776245 10.485664 38 1 0 0.630831 5.739736 11.979819 39 1 0 3.190896 4.948706 8.607847 40 1 0 1.514013 5.969836 7.105389 41 1 0 1.960986 8.672029 2.421735 42 1 0 0.462293 10.806135 -0.986514 43 1 0 -1.565890 11.471808 0.357051 44 1 0 -0.941701 11.087870 4.836172 45 1 0 -0.251742 10.115180 6.146551 46 1 0 -0.490049 6.497026 3.635560 47 1 0 -2.265129 6.519469 3.637553 48 1 0 -1.371480 7.427380 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795764 0.000000 5 N 5.447019 3.884226 5.610093 2.852444 0.000000 6 N 5.938706 5.186196 6.195533 3.086660 1.350503 7 N 7.633031 5.326151 5.677844 4.515760 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384988 9 N 9.349224 12.699489 13.141439 9.011225 10.179107 10 C 7.218950 5.844676 6.183131 4.074169 2.083204 11 C 6.596128 4.018626 5.280930 3.827114 1.345686 12 C 4.088704 3.015390 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848522 15 C 3.715537 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268615 17 C 1.714636 6.346403 9.526117 4.977105 5.927563 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188863 11.582967 12.242062 7.976603 9.179387 20 C 3.982864 7.642705 9.471928 4.748865 6.060382 21 C 4.699270 8.734475 10.829031 6.071518 7.054144 22 C 6.073826 9.959788 11.624424 6.958452 7.964915 23 C 6.764675 10.225736 11.204115 6.763244 8.012181 24 C 6.297186 9.316358 9.898618 5.606794 7.152346 25 C 4.981854 7.997023 8.962252 4.468922 6.128786 26 C 5.267969 2.374883 3.627077 2.359820 3.018216 27 C 6.424969 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035986 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155928 30 C 6.931798 2.343703 3.610226 4.799942 4.715038 31 C 5.611427 1.354431 4.068847 3.688101 3.682629 32 H 8.006680 6.919652 6.823296 4.796608 3.125399 33 H 6.777019 3.412369 5.102601 4.320777 2.136033 34 H 4.099366 4.781272 5.739732 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851085 37 H 4.423457 8.746300 11.360558 6.574131 7.303949 38 H 6.770108 10.822135 12.673222 7.979485 8.812705 39 H 7.122450 9.755094 9.735481 5.794971 7.480460 40 H 4.926405 7.377011 7.952403 3.621966 5.632792 41 H 6.561007 4.513734 2.589559 2.251149 3.782913 42 H 8.877530 4.504718 2.597788 5.994118 6.125370 43 H 7.374191 2.555516 4.510069 5.769515 5.444168 44 H 4.150769 2.316430 6.159329 3.361936 2.072205 45 H 3.497302 3.846045 6.772764 2.721191 2.044554 46 H 4.208511 4.651707 5.471310 2.630699 5.189938 47 H 3.463530 4.388896 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445851 0.000000 9 N 9.194512 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975809 0.000000 11 C 2.203544 1.322387 5.676591 11.356838 2.087248 12 C 2.434926 3.603324 3.376463 10.049166 3.473873 13 C 3.297991 4.422653 2.970480 10.011689 4.295825 14 C 4.612093 5.903665 2.477581 10.051327 5.733608 15 C 5.743628 6.945679 3.172184 10.364938 6.792624 16 C 4.717829 6.437465 1.305063 8.894103 5.991323 17 C 6.038618 8.044455 2.306736 7.760532 7.354312 18 C 5.252828 7.378640 1.378670 6.862467 6.560369 19 C 8.261209 10.413668 6.486658 1.163213 9.127019 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555437 8.807155 3.732663 4.832392 7.736380 22 C 7.280704 9.532499 4.877859 3.510305 8.355130 23 C 7.207139 9.422952 5.089863 2.592214 8.191084 24 C 6.385465 8.562436 4.252119 3.510836 7.373170 25 C 5.552365 7.754965 2.871218 4.833495 6.672464 26 C 4.023524 4.382582 4.427011 11.345336 4.659435 27 C 4.397581 4.502672 5.181882 11.508989 4.787742 28 C 5.483278 5.080316 6.531366 12.821911 5.635122 29 C 6.175889 5.530412 7.208053 13.915184 6.306057 30 C 5.916255 5.428600 6.690524 13.790188 6.208617 31 C 4.909041 4.873729 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370653 9.683558 1.081944 33 H 3.232408 2.149318 6.169877 12.299693 3.147119 34 H 3.262191 5.057379 1.907183 8.163210 4.410035 35 H 5.086770 6.131261 3.322081 10.947798 6.144497 36 H 6.908768 8.932605 3.350793 7.717427 8.207887 37 H 6.922230 9.125057 4.073558 5.635897 8.125631 38 H 8.110505 10.341332 5.835952 3.493214 9.152414 39 H 6.645871 8.713628 4.891958 3.494514 7.515488 40 H 5.142849 7.242453 2.525491 5.647371 6.241299 41 H 4.189015 4.576917 4.923685 10.699237 4.595902 42 H 7.123774 6.257278 8.281066 14.916148 7.131737 43 H 6.713190 6.094334 7.452678 14.704718 6.975833 44 H 3.262785 3.955136 4.085945 10.978858 4.118085 45 H 2.525233 4.187278 2.767061 9.223659 3.752609 46 H 5.647847 6.985373 2.990124 9.638218 6.683623 47 H 6.642789 7.932570 3.470417 10.546431 7.752841 48 H 6.086694 6.954836 4.179220 11.326926 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522579 1.504342 2.481249 17 C 7.214553 4.789575 4.817717 3.915581 4.672530 18 C 6.681097 4.387804 4.270113 3.670763 4.346681 19 C 10.394363 8.972012 8.927984 8.919926 9.263367 20 C 7.400313 5.369020 5.282776 4.933532 5.478280 21 C 8.386938 6.411917 6.528320 6.146299 6.769050 22 C 9.269084 7.492025 7.594901 7.344596 7.885183 23 C 9.275473 7.683386 7.628969 7.543356 7.934264 24 C 8.393180 6.839667 6.597860 6.599028 6.872942 25 C 7.414684 5.641176 5.342650 5.237057 5.562509 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752296 3.588020 2.534615 3.622773 3.664302 28 C 4.416433 4.729811 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125932 5.093404 30 C 4.372071 4.400201 3.851722 4.424443 4.634111 31 C 3.676123 3.114037 2.564715 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414291 2.665912 1.923667 2.470373 3.065772 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131695 5.747493 5.877009 4.951738 5.671653 37 H 8.625803 6.564983 6.820690 6.312895 7.046762 38 H 10.104187 8.352789 8.556458 8.275308 8.863553 39 H 8.646064 7.296816 6.938980 7.074719 7.214824 40 H 6.869280 5.155116 4.627011 4.613639 4.791260 41 H 4.047372 3.828738 2.726233 3.862667 3.817594 42 H 5.547983 6.138420 5.438442 6.176502 6.056706 43 H 5.013393 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091393 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290407 6.763001 27 C 4.872032 7.236118 6.550269 10.519515 7.365487 28 C 6.126820 8.529473 7.903283 11.853596 8.745242 29 C 6.579276 8.992568 8.553382 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730871 9.097429 31 C 4.534347 6.862832 6.616153 11.491680 7.770011 32 H 6.777551 7.956505 7.074030 8.928405 7.173691 33 H 5.731543 7.623355 7.225606 11.307116 8.092886 34 H 2.423351 4.173125 3.158015 7.099943 3.772026 35 H 2.119436 4.264661 4.333178 9.802831 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829013 2.741430 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675481 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035286 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752744 6.897543 42 H 7.643361 10.059197 9.629630 13.924168 10.616585 43 H 6.521826 8.787499 8.671945 13.627231 9.876279 44 H 3.379886 5.139698 5.008906 9.885331 6.130770 45 H 2.556638 3.927251 3.540250 8.132810 4.485816 46 H 2.766988 4.796136 4.187585 8.573783 5.083941 47 H 2.690421 4.482090 4.395357 9.435869 5.582051 48 H 3.436362 5.706845 5.403191 10.241516 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036402 9.077348 9.031112 7.922385 6.712235 27 C 8.698123 9.605308 9.359043 8.136723 7.052726 28 C 10.081372 10.988526 10.717451 9.472946 8.413582 29 C 10.846742 11.853575 11.708557 10.518357 9.377558 30 C 10.332332 11.439322 11.457319 10.361672 9.131636 31 C 8.978984 10.109979 10.189789 9.146824 7.884951 32 H 7.949501 8.401467 8.133952 7.370459 6.859911 33 H 9.105797 10.072977 10.137824 9.239448 8.180851 34 H 5.103134 5.998766 5.846266 4.729813 3.535615 35 H 6.804424 8.074367 8.403189 7.546270 6.171283 36 H 2.932182 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247585 9.040140 8.662781 7.388695 6.406024 42 H 11.923806 12.919534 12.745440 11.534532 10.415730 43 H 11.065144 12.224332 12.325074 11.274976 10.012224 44 H 7.095279 8.254009 8.567305 7.791103 6.554733 45 H 5.426184 6.526809 6.825710 6.107290 4.917456 46 H 6.440690 7.428283 7.307527 6.150623 4.920050 47 H 6.779489 7.936285 8.091812 7.127131 5.814773 48 H 7.831952 8.934990 8.935007 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435978 7.197647 7.207267 33 H 3.174599 3.708361 4.122244 4.110018 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340730 9.143873 10.514498 11.166446 10.527546 38 H 10.055677 10.629305 12.014891 12.850676 12.390314 39 H 8.144522 8.173828 9.455329 10.592916 10.578234 40 H 5.893335 6.117167 7.455019 8.467676 8.313680 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463044 4.490917 5.717379 6.142569 5.438083 46 H 3.324182 3.653410 4.731919 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041089 4.991170 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860999 8.761244 8.544461 5.215893 5.207856 37 H 9.150470 8.404897 9.278509 5.631489 6.818172 38 H 11.044734 9.156576 10.911054 7.022253 8.942664 39 H 9.441052 7.424370 9.518298 5.019082 8.084061 40 H 7.126736 6.495489 7.597808 2.752034 5.630493 41 H 3.369655 5.280524 4.270747 3.172617 4.523839 42 H 3.390749 7.978823 4.877099 6.933497 6.066688 43 H 2.136509 7.995353 4.120214 6.556890 4.579169 44 H 2.813193 5.156272 2.673733 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246878 7.426931 6.270676 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874002 2.512153 48 H 3.062201 7.887414 5.749552 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312187 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804052 10.085863 7.324193 5.425703 42 H 11.096142 12.249494 13.922018 11.567476 9.485505 43 H 9.734764 11.177404 13.144237 11.543548 9.235668 44 H 6.030596 7.107257 9.061296 8.306216 6.113440 45 H 4.832626 5.528803 7.345098 6.678486 4.606640 46 H 5.807054 6.876298 8.453196 6.377326 4.041523 47 H 5.372198 6.964998 8.864986 7.545815 5.158478 48 H 6.702991 8.111927 9.924021 8.087218 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494507 6.390535 6.054297 4.766687 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824722 48 H 3.557342 5.128178 4.538682 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661964772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000017 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2422 2242. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000750 0.000000275 2 9 0.000000312 0.000001101 0.000000694 3 9 -0.000000464 0.000000344 -0.000000123 4 8 -0.000000163 -0.000000064 -0.000000067 5 7 0.000000651 -0.000000049 0.000000304 6 7 0.000000896 -0.000000696 0.000000190 7 7 0.000000943 -0.000000526 0.000000443 8 7 -0.000000264 0.000000073 -0.000000078 9 7 -0.000000432 -0.000002046 -0.000001170 10 6 0.000000940 -0.000000766 0.000000225 11 6 0.000001040 -0.000000087 0.000000414 12 6 0.000000408 0.000000098 0.000000416 13 6 0.000000069 0.000000340 0.000000112 14 6 -0.000000200 0.000000698 0.000000213 15 6 -0.000000610 0.000000790 -0.000000038 16 6 -0.000000016 0.000000472 0.000000092 17 6 -0.000000014 0.000000262 0.000000133 18 6 -0.000000143 -0.000000060 -0.000000077 19 6 -0.000000245 -0.000001810 -0.000000868 20 6 -0.000000198 -0.000000492 -0.000000241 21 6 -0.000000049 -0.000000610 -0.000000355 22 6 -0.000000126 -0.000001021 -0.000000508 23 6 -0.000000373 -0.000001261 -0.000000772 24 6 -0.000000452 -0.000001147 -0.000000866 25 6 -0.000000406 -0.000000755 -0.000000564 26 6 -0.000000053 0.000000553 0.000000217 27 6 -0.000000223 0.000000364 -0.000000009 28 6 -0.000000235 0.000000488 0.000000136 29 6 -0.000000142 0.000000920 0.000000310 30 6 0.000000087 0.000001108 0.000000473 31 6 0.000000162 0.000000880 0.000000543 32 1 0.000001015 -0.000001142 0.000000097 33 1 0.000000912 0.000000170 0.000000638 34 1 -0.000000185 -0.000000124 -0.000000172 35 1 -0.000000044 0.000000932 0.000000385 36 1 0.000000061 0.000000282 0.000000151 37 1 0.000000146 -0.000000428 -0.000000132 38 1 0.000000042 -0.000001164 -0.000000485 39 1 -0.000000615 -0.000001361 -0.000000951 40 1 -0.000000540 -0.000000614 -0.000000582 41 1 -0.000000338 0.000000057 -0.000000203 42 1 -0.000000160 0.000001041 0.000000361 43 1 0.000000191 0.000001394 0.000000733 44 1 0.000000650 0.000000477 0.000000543 45 1 0.000000538 0.000000049 0.000000368 46 1 -0.000000823 0.000000539 -0.000000243 47 1 -0.000000809 0.000001047 -0.000000002 48 1 -0.000000696 0.000000999 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000036 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= 3.18D-11 DEPred=-1.18D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.73361559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59165 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63012 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00000 0.00000 -1.12505 D33 3.05784 0.00000 0.00000 0.00000 0.00000 3.05785 D34 -1.11083 0.00000 0.00000 0.00000 0.00000 -1.11083 D35 1.00332 -0.00000 0.00000 0.00000 0.00000 1.00332 D36 -1.13853 0.00000 0.00000 0.00000 0.00000 -1.13853 D37 0.97598 -0.00000 0.00000 0.00000 0.00000 0.97598 D38 3.09013 -0.00000 0.00000 0.00000 0.00000 3.09013 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 -0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10325 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76926 -0.00000 0.00000 -0.00001 -0.00001 -1.76927 D66 1.34384 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-0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.144758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790036 3 9 0 2.391339 9.345247 -0.041474 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110898 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939049 7 7 0 2.681262 12.651170 4.565566 8 7 0 -0.489325 7.380099 6.492307 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584266 11 6 0 1.459749 12.231667 4.281612 12 6 0 -0.109700 10.439040 5.114164 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379677 15 6 0 -1.369737 7.119385 3.455922 16 6 0 -1.475305 7.895677 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362914 10.063668 22 6 0 0.820038 5.787060 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345657 9.012283 25 6 0 1.325484 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730734 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659613 29 6 0 0.339176 10.493156 0.044166 30 6 0 -0.779365 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084726 33 1 0 0.801775 12.632178 3.523100 34 1 0 0.898482 7.980577 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020649 6.776321 10.485672 38 1 0 0.630863 5.739801 11.979828 39 1 0 3.190856 4.948621 8.607838 40 1 0 1.513978 5.969761 7.105379 41 1 0 1.960995 8.672038 2.421737 42 1 0 0.462297 10.806139 -0.986512 43 1 0 -1.565890 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836173 45 1 0 -0.251742 10.115176 6.146551 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637549 48 1 0 -1.371464 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795766 0.000000 5 N 5.447009 3.884221 5.610091 2.852448 0.000000 6 N 5.938702 5.186190 6.195519 3.086656 1.350503 7 N 7.633019 5.326142 5.677852 4.515773 2.192192 8 N 2.556052 5.270883 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141445 9.011229 10.179125 10 C 7.218944 5.844669 6.183123 4.074174 2.083204 11 C 6.596114 4.018619 5.280942 3.827127 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775471 4.072177 5.347672 19 C 8.188863 11.582969 12.242068 7.976607 9.179404 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734461 10.829022 6.071506 7.054121 22 C 6.073827 9.959777 11.624418 6.958443 7.964900 23 C 6.764674 10.225737 11.204120 6.763247 8.012195 24 C 6.297184 9.316369 9.898635 5.606811 7.152388 25 C 4.981851 7.997035 8.962269 4.468941 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666041 28 C 7.595401 4.078187 1.344839 4.035988 4.683676 29 C 7.844065 3.617362 2.352956 4.949733 5.155925 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823282 4.796611 3.125399 33 H 6.776999 3.412361 5.102628 4.320794 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249766 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851076 37 H 4.423459 8.746274 11.360539 6.574107 7.303900 38 H 6.770110 10.822117 12.673209 7.979470 8.812674 39 H 7.122447 9.755115 9.735510 5.794999 7.480524 40 H 4.926400 7.377034 7.952433 3.622005 5.632863 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125366 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316428 6.159331 3.361936 2.072204 45 H 3.497291 3.846046 6.772764 2.721190 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194537 11.289965 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378643 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643488 7.883093 2.462904 5.393121 6.869691 21 C 6.555417 8.807133 3.732659 4.832392 7.736360 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207159 9.422977 5.089862 2.592214 8.191111 24 C 6.385517 8.562496 4.252122 3.510836 7.373233 25 C 5.552417 7.755022 2.871221 4.833495 6.672524 26 C 4.023515 4.382584 4.427012 11.345341 4.659430 27 C 4.397569 4.502679 5.181884 11.508995 4.787736 28 C 5.483264 5.080321 6.531368 12.821917 5.635114 29 C 6.175877 5.530411 7.208054 13.915190 6.306047 30 C 5.916245 5.428596 6.690524 13.790192 6.208607 31 C 4.909032 4.873725 5.365996 12.571949 5.434533 32 H 2.101061 2.151171 6.370666 9.683600 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057394 1.907185 8.163214 4.410045 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125001 4.073551 5.635899 8.125579 38 H 8.110476 10.341298 5.835948 3.493214 9.152383 39 H 6.645949 8.713720 4.891962 3.494513 7.515582 40 H 5.142932 7.242544 2.525497 5.647372 6.241392 41 H 4.189004 4.576930 4.923689 10.699243 4.595900 42 H 7.123762 6.257277 8.281067 14.916154 7.131726 43 H 6.713180 6.094326 7.452677 14.704722 6.975822 44 H 3.262787 3.955133 4.085944 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394385 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282777 4.933532 5.478277 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269068 7.492008 7.594891 7.344593 7.885183 23 C 9.275490 7.683391 7.628972 7.543355 7.934258 24 C 8.393229 6.839692 6.597875 6.599031 6.872930 25 C 7.414731 5.641203 5.342667 5.237060 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125931 5.093406 30 C 4.372071 4.400200 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414304 2.665913 1.923667 2.470372 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877006 4.951738 5.671658 37 H 8.625749 6.564940 6.820665 6.312887 7.046768 38 H 10.104153 8.352761 8.556442 8.275303 8.863557 39 H 8.646140 7.296857 6.939005 7.074724 7.214809 40 H 6.869358 5.155165 4.627043 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138419 5.438442 6.176502 6.056709 43 H 5.013389 5.081065 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247906 5.756127 10.290411 6.763001 27 C 4.872033 7.236118 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992566 8.553382 12.907195 9.546560 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616151 11.491683 7.770011 32 H 6.777555 7.956507 7.074039 8.928444 7.173709 33 H 5.731540 7.623340 7.225603 11.307135 8.092890 34 H 2.423350 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829008 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130784 6.269195 9.752751 6.897547 42 H 7.643361 10.059196 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876279 44 H 3.379879 5.139684 5.008899 9.885336 6.130767 45 H 2.556636 3.927240 3.540245 8.132815 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036390 9.077338 9.031114 7.922400 6.712251 27 C 8.698113 9.605300 9.359047 8.136740 7.052743 28 C 10.081362 10.988519 10.717455 9.472962 8.413598 29 C 10.846731 11.853566 11.708561 10.518372 9.377573 30 C 10.332320 11.439313 11.457321 10.361686 9.131650 31 C 8.978971 10.109969 10.189791 9.146838 7.884964 32 H 7.949484 8.401459 8.133985 7.370531 6.859976 33 H 9.105771 10.072959 10.137839 9.239492 8.180892 34 H 5.103123 5.998757 5.846269 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247576 9.040134 8.662786 7.388713 6.406043 42 H 11.923795 12.919526 12.745444 11.534547 10.415745 43 H 11.065131 12.224322 12.325075 11.274989 10.012237 44 H 7.095254 8.253991 8.567307 7.791124 6.554756 45 H 5.426159 6.526790 6.825713 6.107314 4.917483 46 H 6.440692 7.428282 7.307519 6.150608 4.920034 47 H 6.779498 7.936291 8.091805 7.127113 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616167 6.435965 7.197634 7.207255 33 H 3.174613 3.708384 4.122268 4.110035 3.623813 34 H 3.195849 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312430 9.600721 10.033390 9.220718 37 H 8.340707 9.143852 10.514477 11.166424 10.527522 38 H 10.055661 10.629291 12.014877 12.850661 12.390297 39 H 8.144548 8.173855 9.455356 10.592942 10.578258 40 H 5.893364 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937863 4.995765 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041098 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761244 8.544443 5.215892 5.207856 37 H 9.150445 8.404847 9.278454 5.631468 6.818163 38 H 11.044717 9.156546 10.911018 7.022240 8.942659 39 H 9.441076 7.424476 9.518368 5.019107 8.084067 40 H 7.126762 6.495589 7.597879 2.752073 5.630500 41 H 3.369655 5.280517 4.270773 3.172619 4.523839 42 H 3.390749 7.978808 4.877116 6.933498 6.066686 43 H 2.136509 7.995340 4.120215 6.556890 4.579166 44 H 2.813193 5.156272 2.673725 3.644924 2.556436 45 H 4.109456 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270691 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804033 10.085850 7.324222 5.425738 42 H 11.096140 12.249472 13.922003 11.567502 9.485531 43 H 9.734759 11.177379 13.144220 11.543571 9.235692 44 H 6.030581 7.107212 9.061266 8.306253 6.113482 45 H 4.832615 5.528755 7.345067 6.678526 4.606689 46 H 5.807058 6.876304 8.453199 6.377306 4.041497 47 H 5.372207 6.965017 8.864998 7.545789 5.158446 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996187 4.538673 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658593512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 309. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3362 934. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000032 0.000000727 0.000000371 2 9 0.000000320 0.000001114 0.000000659 3 9 -0.000000446 0.000000324 -0.000000122 4 8 -0.000000146 -0.000000036 -0.000000143 5 7 0.000000890 -0.000000304 0.000000478 6 7 0.000000483 -0.000000416 0.000000034 7 7 0.000001281 -0.000000412 0.000000311 8 7 -0.000000184 0.000000054 -0.000000050 9 7 -0.000000447 -0.000002043 -0.000001186 10 6 0.000000961 -0.000000907 0.000000292 11 6 0.000000617 -0.000000278 0.000000577 12 6 0.000000646 0.000000331 0.000000351 13 6 -0.000000006 0.000000328 0.000000207 14 6 -0.000000176 0.000000634 0.000000132 15 6 -0.000000686 0.000000842 -0.000000009 16 6 -0.000000129 0.000000390 0.000000214 17 6 -0.000000021 0.000000285 0.000000106 18 6 -0.000000084 -0.000000008 -0.000000234 19 6 -0.000000239 -0.000001783 -0.000000858 20 6 -0.000000189 -0.000000469 -0.000000389 21 6 -0.000000048 -0.000000658 -0.000000308 22 6 -0.000000193 -0.000001021 -0.000000484 23 6 -0.000000306 -0.000001298 -0.000000796 24 6 -0.000000454 -0.000001114 -0.000000839 25 6 -0.000000438 -0.000000688 -0.000000571 26 6 -0.000000013 0.000000509 0.000000226 27 6 -0.000000229 0.000000318 0.000000058 28 6 -0.000000292 0.000000563 0.000000018 29 6 -0.000000109 0.000000893 0.000000347 30 6 0.000000071 0.000001085 0.000000586 31 6 0.000000107 0.000000922 0.000000405 32 1 0.000001074 -0.000001132 0.000000106 33 1 0.000000935 0.000000231 0.000000591 34 1 -0.000000160 -0.000000150 -0.000000157 35 1 -0.000000034 0.000000955 0.000000401 36 1 -0.000000010 0.000000293 0.000000132 37 1 0.000000131 -0.000000491 -0.000000110 38 1 0.000000019 -0.000001197 -0.000000487 39 1 -0.000000593 -0.000001322 -0.000000951 40 1 -0.000000495 -0.000000603 -0.000000542 41 1 -0.000000336 0.000000033 -0.000000159 42 1 -0.000000159 0.000001039 0.000000369 43 1 0.000000205 0.000001390 0.000000730 44 1 0.000000650 0.000000446 0.000000631 45 1 0.000000536 0.000000055 0.000000286 46 1 -0.000000788 0.000000540 -0.000000226 47 1 -0.000000792 0.000001037 -0.000000014 48 1 -0.000000693 0.000000990 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 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 0.000000252 RMS 0.000000047 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= -4.41D-11 DEPred=-1.14D-11 R= 3.85D+00 Trust test= 3.85D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.31252928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.766143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979466 6.699242 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391326 9.345232 -0.041480 4 8 0 1.083777 8.428249 4.480557 5 7 0 1.110909 11.214538 5.090711 6 7 0 2.125528 10.941213 5.939062 7 7 0 2.681295 12.651136 4.565561 8 7 0 -0.489328 7.380107 6.492309 9 7 0 3.766288 4.199804 11.972323 10 6 0 3.039750 11.827487 5.584275 11 6 0 1.459779 12.231644 4.281602 12 6 0 -0.109696 10.439044 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352531 8.344518 4.379680 15 6 0 -1.369753 7.119395 3.455923 16 6 0 -1.475310 7.895682 5.810245 17 6 0 -2.183651 7.277655 8.054297 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981170 4.681852 11.262194 20 6 0 0.123639 6.433673 8.681928 21 6 0 -0.110590 6.362867 10.063661 22 6 0 0.820017 5.787018 10.912852 23 6 0 2.016336 5.273705 10.389927 24 6 0 2.265935 5.345720 9.012291 25 6 0 1.325508 5.920976 8.171949 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974628 28 6 0 1.303019 9.709451 0.659609 29 6 0 0.339169 10.493152 0.044164 30 6 0 -0.779368 10.860559 0.785695 31 6 0 -0.891915 10.436119 2.099971 32 1 0 3.997293 11.884469 6.084742 33 1 0 0.801817 12.632153 3.523080 34 1 0 0.898476 7.980578 5.330079 35 1 0 -2.210879 8.979449 4.143992 36 1 0 -2.733847 7.070010 8.960869 37 1 0 -1.020696 6.776228 10.485662 38 1 0 0.630822 5.739721 11.979817 39 1 0 3.190906 4.948728 8.607850 40 1 0 1.514022 5.969854 7.105392 41 1 0 1.960984 8.672028 2.421733 42 1 0 0.462290 10.806133 -0.986515 43 1 0 -1.565891 11.471809 0.357051 44 1 0 -0.941699 11.087873 4.836171 45 1 0 -0.251742 10.115181 6.146550 46 1 0 -0.490052 6.497028 3.635559 47 1 0 -2.265132 6.519471 3.637553 48 1 0 -1.371484 7.427383 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927430 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639019 4.246566 4.795764 0.000000 5 N 5.447022 3.884228 5.610094 2.852443 0.000000 6 N 5.938706 5.186197 6.195538 3.086660 1.350503 7 N 7.633034 5.326154 5.677844 4.515757 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384986 9 N 9.349225 12.699489 13.141439 9.011225 10.179102 10 C 7.218951 5.844679 6.183135 4.074167 2.083204 11 C 6.596132 4.018629 5.280928 3.827110 1.345686 12 C 4.088707 3.015390 5.833711 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715535 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714636 6.346404 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188864 11.582967 12.242062 7.976603 9.179383 20 C 3.982864 7.642706 9.471928 4.748865 6.060380 21 C 4.699270 8.734478 10.829033 6.071521 7.054149 22 C 6.073826 9.959791 11.624426 6.958455 7.964918 23 C 6.764675 10.225736 11.204115 6.763244 8.012177 24 C 6.297187 9.316355 9.898615 5.606790 7.152335 25 C 4.981854 7.997020 8.962249 4.468918 6.128775 26 C 5.267970 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650338 3.666043 28 C 7.595403 4.078187 1.344839 4.035987 4.683680 29 C 7.844069 3.617362 2.352956 4.949732 5.155931 30 C 6.931799 2.343703 3.610226 4.799942 4.715041 31 C 5.611428 1.354431 4.068847 3.688101 3.682631 32 H 8.006680 6.919655 6.823302 4.796607 3.125399 33 H 6.777025 3.412372 5.102595 4.320772 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249757 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257326 10.605957 6.040883 6.851087 37 H 4.423456 8.746306 11.360563 6.574137 7.303960 38 H 6.770108 10.822139 12.673226 7.979490 8.812712 39 H 7.122451 9.755089 9.735476 5.794965 7.480444 40 H 4.926406 7.377006 7.952397 3.621957 5.632775 41 H 6.561007 4.513734 2.589559 2.251149 3.782913 42 H 8.877531 4.504718 2.597788 5.994118 6.125372 43 H 7.374192 2.555516 4.510069 5.769515 5.444170 44 H 4.150775 2.316429 6.159328 3.361936 2.072205 45 H 3.497305 3.846044 6.772765 2.721192 2.044554 46 H 4.208509 4.651706 5.471309 2.630699 5.189938 47 H 3.463527 4.388896 6.572884 3.945793 5.962632 48 H 4.611341 3.467516 4.882060 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452531 6.445847 0.000000 9 N 9.194505 11.289922 7.632507 0.000000 10 C 1.321801 1.358184 5.749618 9.975799 0.000000 11 C 2.203544 1.322387 5.676588 11.356832 2.087248 12 C 2.434925 3.603324 3.376462 10.049166 3.473872 13 C 3.297991 4.422652 2.970480 10.011689 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364941 6.792623 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038617 8.044456 2.306736 7.760533 7.354311 18 C 5.252825 7.378638 1.378670 6.862468 6.560365 19 C 8.261202 10.413659 6.486659 1.163213 9.127009 20 C 5.643473 7.883078 2.462904 5.393122 6.869671 21 C 6.555440 8.807159 3.732663 4.832392 7.736383 22 C 7.280705 9.532500 4.877860 3.510305 8.355131 23 C 7.207133 9.422944 5.089863 2.592214 8.191076 24 C 6.385451 8.562419 4.252119 3.510837 7.373153 25 C 5.552351 7.754950 2.871217 4.833496 6.672448 26 C 4.023526 4.382582 4.427011 11.345336 4.659437 27 C 4.397585 4.502671 5.181882 11.508989 4.787744 28 C 5.483282 5.080316 6.531366 12.821911 5.635126 29 C 6.175894 5.530414 7.208053 13.915184 6.306062 30 C 5.916259 5.428604 6.690523 13.790188 6.208621 31 C 4.909043 4.873732 5.365996 12.571946 5.434544 32 H 2.101061 2.151172 6.370648 9.683545 1.081944 33 H 3.232408 2.149318 6.169876 12.299688 3.147119 34 H 3.262189 5.057374 1.907183 8.163211 4.410031 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908767 8.932607 3.350793 7.717428 8.207887 37 H 6.922240 9.125069 4.073560 5.635898 8.125641 38 H 8.110511 10.341339 5.835953 3.493214 9.152420 39 H 6.645851 8.713604 4.891957 3.494514 7.515463 40 H 5.142827 7.242430 2.525489 5.647371 6.241274 41 H 4.189019 4.576915 4.923685 10.699237 4.595904 42 H 7.123779 6.257281 8.281066 14.916148 7.131742 43 H 6.713193 6.094339 7.452678 14.704718 6.975838 44 H 3.262784 3.955137 4.085946 10.978857 4.118085 45 H 2.525232 4.187278 2.767061 9.223659 3.752608 46 H 5.647847 6.985370 2.990126 9.638221 6.683621 47 H 6.642789 7.932569 3.470418 10.546434 7.752840 48 H 6.086695 6.954835 4.179222 11.326929 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789578 4.817718 3.915581 4.672529 18 C 6.681096 4.387805 4.270114 3.670763 4.346681 19 C 10.394357 8.972012 8.927985 8.919927 9.263369 20 C 7.400311 5.369021 5.282777 4.933533 5.478281 21 C 8.386943 6.411923 6.528323 6.146300 6.769049 22 C 9.269087 7.492029 7.594904 7.344597 7.885183 23 C 9.275467 7.683386 7.628969 7.543356 7.934266 24 C 8.393167 6.839661 6.597857 6.599028 6.872945 25 C 7.414672 5.641170 5.342647 5.237056 5.562512 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752294 3.588021 2.534615 3.622773 3.664301 28 C 4.416432 4.729812 3.809707 4.770106 4.655263 29 C 4.715295 5.090118 4.354551 5.125931 5.093403 30 C 4.372073 4.400201 3.851722 4.424443 4.634110 31 C 3.676125 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643415 33 H 1.081055 2.858694 3.601514 4.874299 5.925431 34 H 4.414287 2.665911 1.923667 2.470373 3.065772 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131698 5.747496 5.877010 4.951737 5.671651 37 H 8.625815 6.564994 6.820696 6.312897 7.046760 38 H 10.104195 8.352796 8.556462 8.275309 8.863553 39 H 8.646045 7.296807 6.938975 7.074718 7.214829 40 H 6.869261 5.155105 4.627003 4.613638 4.791265 41 H 4.047368 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138420 5.438442 6.176502 6.056705 43 H 5.013396 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091391 4.227343 2.788595 2.170439 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290407 6.763001 27 C 4.872032 7.236118 6.550269 10.519515 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992568 8.553382 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730871 9.097429 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777548 7.956504 7.074025 8.928393 7.173684 33 H 5.731544 7.623359 7.225607 11.307111 8.092885 34 H 2.423351 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059198 9.629630 13.924168 10.616585 43 H 6.521826 8.787500 8.671945 13.627231 9.876280 44 H 3.379888 5.139702 5.008909 9.885332 6.130772 45 H 2.556638 3.927254 3.540252 8.132810 4.485817 46 H 2.766988 4.796135 4.187586 8.573786 5.083942 47 H 2.690420 4.482088 4.395357 9.435871 5.582052 48 H 3.436362 5.706844 5.403191 10.241518 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031112 7.922382 6.712232 27 C 8.698126 9.605310 9.359043 8.136720 7.052723 28 C 10.081375 10.988529 10.717451 9.472943 8.413579 29 C 10.846744 11.853577 11.708558 10.518354 9.377556 30 C 10.332335 11.439325 11.457319 10.361669 9.131633 31 C 8.978987 10.109981 10.189789 9.146821 7.884948 32 H 7.949503 8.401466 8.133941 7.370439 6.859892 33 H 9.105803 10.072981 10.137820 9.239437 8.180840 34 H 5.103137 5.998768 5.846266 4.729810 3.535611 35 H 6.804425 8.074367 8.403189 7.546269 6.171283 36 H 2.932180 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662781 7.388692 6.406020 42 H 11.923808 12.919537 12.745441 11.534529 10.415727 43 H 11.065147 12.224334 12.325074 11.274974 10.012221 44 H 7.095286 8.254015 8.567305 7.791098 6.554729 45 H 5.426191 6.526814 6.825710 6.107285 4.917451 46 H 6.440690 7.428283 7.307529 6.150627 4.920054 47 H 6.779486 7.936284 8.091813 7.127135 5.814777 48 H 7.831951 8.934990 8.935009 7.822216 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616180 6.435983 7.197653 7.207273 33 H 3.174596 3.708356 4.122239 4.110015 3.623805 34 H 3.195848 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302184 8.312430 9.600722 10.033393 9.220722 37 H 8.340736 9.143879 10.514503 11.166452 10.527552 38 H 10.055681 10.629310 12.014896 12.850680 12.390318 39 H 8.144517 8.173822 9.455324 10.592911 10.578229 40 H 5.893328 6.117160 7.455013 8.467670 8.313675 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653408 4.731918 5.436427 5.219754 47 H 4.007319 4.726405 5.637005 5.956926 5.402373 48 H 2.666398 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471512 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041085 4.991166 0.000000 35 H 2.835414 7.123696 4.775366 3.474570 0.000000 36 H 7.861000 8.761243 8.544467 5.215894 5.207856 37 H 9.150475 8.404906 9.278522 5.631494 6.818174 38 H 11.044738 9.156580 10.911062 7.022257 8.942665 39 H 9.441048 7.424341 9.518281 5.019077 8.084060 40 H 7.126730 6.495462 7.597791 2.752025 5.630491 41 H 3.369655 5.280527 4.270741 3.172617 4.523839 42 H 3.390749 7.978830 4.877097 6.933497 6.066689 43 H 2.136509 7.995358 4.120216 6.556890 4.579169 44 H 2.813192 5.156272 2.673735 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022969 46 H 4.246877 7.426930 6.270673 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062200 7.887414 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712188 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804057 10.085867 7.324187 5.425696 42 H 11.096142 12.249499 13.922022 11.567471 9.485499 43 H 9.734765 11.177409 13.144241 11.543544 9.235663 44 H 6.030602 7.107269 9.061304 8.306208 6.113431 45 H 4.832629 5.528815 7.345106 6.678478 4.606629 46 H 5.807052 6.876296 8.453195 6.377332 4.041530 47 H 5.372195 6.964993 8.864983 7.545822 5.158486 48 H 6.702989 8.111926 9.924021 8.087222 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494506 6.390534 6.054295 4.766688 4.410544 47 H 4.896097 6.869958 5.981328 4.904942 4.824721 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662322647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000022 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3580. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000016 0.000000744 0.000000256 2 9 0.000000300 0.000001106 0.000000695 3 9 -0.000000471 0.000000348 -0.000000119 4 8 -0.000000162 -0.000000061 -0.000000078 5 7 0.000000593 -0.000000008 0.000000251 6 7 0.000000983 -0.000000755 0.000000261 7 7 0.000000853 -0.000000577 0.000000467 8 7 -0.000000280 0.000000080 -0.000000102 9 7 -0.000000412 -0.000002055 -0.000001153 10 6 0.000000950 -0.000000705 0.000000181 11 6 0.000001163 -0.000000006 0.000000384 12 6 0.000000344 0.000000047 0.000000421 13 6 0.000000065 0.000000325 0.000000094 14 6 -0.000000211 0.000000712 0.000000223 15 6 -0.000000597 0.000000784 -0.000000032 16 6 -0.000000027 0.000000495 0.000000020 17 6 -0.000000023 0.000000259 0.000000146 18 6 -0.000000158 -0.000000071 -0.000000014 19 6 -0.000000341 -0.000001758 -0.000000953 20 6 -0.000000194 -0.000000501 -0.000000211 21 6 -0.000000018 -0.000000620 -0.000000355 22 6 -0.000000060 -0.000001049 -0.000000529 23 6 -0.000000391 -0.000001249 -0.000000780 24 6 -0.000000449 -0.000001163 -0.000000795 25 6 -0.000000397 -0.000000772 -0.000000529 26 6 -0.000000041 0.000000555 0.000000233 27 6 -0.000000222 0.000000369 -0.000000017 28 6 -0.000000223 0.000000475 0.000000152 29 6 -0.000000141 0.000000923 0.000000308 30 6 0.000000086 0.000001114 0.000000456 31 6 0.000000164 0.000000879 0.000000559 32 1 0.000000994 -0.000001148 0.000000090 33 1 0.000000918 0.000000147 0.000000661 34 1 -0.000000172 -0.000000131 -0.000000169 35 1 -0.000000047 0.000000925 0.000000390 36 1 0.000000071 0.000000280 0.000000151 37 1 0.000000144 -0.000000417 -0.000000129 38 1 0.000000050 -0.000001158 -0.000000501 39 1 -0.000000631 -0.000001362 -0.000000944 40 1 -0.000000541 -0.000000617 -0.000000604 41 1 -0.000000334 0.000000056 -0.000000206 42 1 -0.000000160 0.000001041 0.000000361 43 1 0.000000189 0.000001394 0.000000734 44 1 0.000000647 0.000000485 0.000000533 45 1 0.000000536 0.000000046 0.000000395 46 1 -0.000000828 0.000000537 -0.000000247 47 1 -0.000000810 0.000001051 0.000000001 48 1 -0.000000696 0.000001004 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000047 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.64D-11 DEPred=-1.77D-11 R=-9.27D-01 Trust test=-9.27D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.76153426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 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D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.032689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790036 3 9 0 2.391340 9.345248 -0.041474 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681259 12.651173 4.565567 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584265 11 6 0 1.459747 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114164 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475304 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362918 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345652 9.012283 25 6 0 1.325482 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730734 27 6 0 1.188361 9.284805 1.974631 28 6 0 1.303029 9.709461 0.659613 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997281 11.884502 6.084724 33 1 0 0.801771 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020646 6.776328 10.485672 38 1 0 0.630866 5.739807 11.979829 39 1 0 3.190853 4.948613 8.607837 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672038 2.421737 42 1 0 0.462298 10.806140 -0.986512 43 1 0 -1.565890 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635562 47 1 0 -2.265114 6.519459 3.637548 48 1 0 -1.371463 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795766 0.000000 5 N 5.447009 3.884220 5.610091 2.852449 0.000000 6 N 5.938703 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677853 4.515775 2.192192 8 N 2.556052 5.270883 7.406100 2.760511 4.384994 9 N 9.349223 12.699492 13.141446 9.011230 10.179127 10 C 7.218944 5.844668 6.183122 4.074175 2.083204 11 C 6.596113 4.018618 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886238 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233800 7.162036 2.932682 4.268614 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775471 4.072177 5.347672 19 C 8.188863 11.582970 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959776 11.624417 6.958442 7.964898 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316370 9.898637 5.606812 7.152391 25 C 4.981851 7.997036 8.962271 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844065 3.617362 2.352956 4.949733 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823280 4.796611 3.125399 33 H 6.776998 3.412360 5.102631 4.320795 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040881 6.851075 37 H 4.423459 8.746271 11.360537 6.574105 7.303895 38 H 6.770110 10.822115 12.673208 7.979468 8.812671 39 H 7.122447 9.755117 9.735512 5.795001 7.480530 40 H 4.926399 7.377036 7.952435 3.622009 5.632869 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316428 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772764 2.721190 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194539 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975847 0.000000 11 C 2.203544 1.322386 5.676599 11.356865 2.087248 12 C 2.434926 3.603325 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011694 4.295825 14 C 4.612092 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413701 6.486658 1.163213 9.127054 20 C 5.643489 7.883095 2.462904 5.393121 6.869692 21 C 6.555416 8.807130 3.732659 4.832393 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592215 8.191114 24 C 6.385522 8.562502 4.252122 3.510837 7.373239 25 C 5.552421 7.755027 2.871222 4.833496 6.672529 26 C 4.023513 4.382584 4.427012 11.345341 4.659429 27 C 4.397567 4.502680 5.181884 11.508995 4.787735 28 C 5.483263 5.080321 6.531368 12.821917 5.635112 29 C 6.175875 5.530411 7.208054 13.915190 6.306046 30 C 5.916243 5.428595 6.690524 13.790193 6.208606 31 C 4.909031 4.873725 5.365996 12.571950 5.434532 32 H 2.101061 2.151171 6.370668 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262194 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947800 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207883 37 H 6.922179 9.124996 4.073551 5.635899 8.125575 38 H 8.110473 10.341295 5.835948 3.493214 9.152380 39 H 6.645955 8.713728 4.891963 3.494513 7.515591 40 H 5.142939 7.242552 2.525498 5.647372 6.241401 41 H 4.189002 4.576931 4.923689 10.699244 4.595899 42 H 7.123760 6.257277 8.281067 14.916154 7.131724 43 H 6.713179 6.094325 7.452677 14.704723 6.975821 44 H 3.262787 3.955132 4.085943 10.978864 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282777 4.933532 5.478278 21 C 8.386911 6.411892 6.528306 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885183 23 C 9.275492 7.683391 7.628972 7.543355 7.934258 24 C 8.393233 6.839694 6.597877 6.599031 6.872930 25 C 7.414736 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655266 29 C 4.715300 5.090117 4.354551 5.125931 5.093406 30 C 4.372070 4.400200 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877006 4.951738 5.671658 37 H 8.625744 6.564935 6.820662 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646146 7.296861 6.939008 7.074724 7.214808 40 H 6.869365 5.155169 4.627046 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247906 5.756127 10.290411 6.763001 27 C 4.872033 7.236118 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579275 8.992566 8.553382 12.907196 9.546560 30 C 5.875449 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928447 7.173711 33 H 5.731540 7.623339 7.225603 11.307137 8.092890 34 H 2.423350 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130784 6.269195 9.752751 6.897547 42 H 7.643360 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627235 9.876278 44 H 3.379879 5.139683 5.008898 9.885336 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922402 6.712252 27 C 8.698112 9.605299 9.359047 8.136741 7.052745 28 C 10.081361 10.988518 10.717455 9.472963 8.413599 29 C 10.846730 11.853565 11.708561 10.518374 9.377575 30 C 10.332319 11.439312 11.457321 10.361687 9.131651 31 C 8.978970 10.109968 10.189791 9.146839 7.884966 32 H 7.949483 8.401459 8.133988 7.370537 6.859983 33 H 9.105768 10.072957 10.137840 9.239496 8.180896 34 H 5.103122 5.998757 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662786 7.388714 6.406044 42 H 11.923794 12.919525 12.745444 11.534549 10.415746 43 H 11.065130 12.224321 12.325075 11.274990 10.012238 44 H 7.095252 8.253989 8.567307 7.791126 6.554757 45 H 5.426156 6.526787 6.825712 6.107316 4.917485 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935001 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197632 7.207253 33 H 3.174615 3.708387 4.122270 4.110037 3.623814 34 H 3.195849 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312430 9.600721 10.033390 9.220717 37 H 8.340704 9.143850 10.514474 11.166422 10.527520 38 H 10.055660 10.629289 12.014876 12.850659 12.390296 39 H 8.144550 8.173858 9.455359 10.592944 10.578260 40 H 5.893367 6.117202 7.455051 8.467705 8.313708 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937863 4.995765 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150442 8.404843 9.278448 5.631466 6.818162 38 H 11.044716 9.156543 10.911015 7.022239 8.942658 39 H 9.441078 7.424485 9.518374 5.019109 8.084068 40 H 7.126764 6.495598 7.597885 2.752076 5.630501 41 H 3.369655 5.280516 4.270776 3.172618 4.523839 42 H 3.390749 7.978806 4.877118 6.933498 6.066686 43 H 2.136509 7.995338 4.120215 6.556890 4.579166 44 H 2.813193 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270693 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512151 48 H 3.062204 7.887410 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207815 8.804031 10.085849 7.324225 5.425741 42 H 11.096140 12.249470 13.922002 11.567504 9.485533 43 H 9.734759 11.177377 13.144219 11.543573 9.235694 44 H 6.030580 7.107207 9.061263 8.306256 6.113485 45 H 4.832614 5.528751 7.345064 6.678529 4.606693 46 H 5.807058 6.876305 8.453199 6.377304 4.041496 47 H 5.372208 6.965019 8.864999 7.545787 5.158443 48 H 6.702996 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566519 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981328 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658223678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000025 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3111 759. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000062 0.000000704 0.000000405 2 9 0.000000325 0.000001109 0.000000663 3 9 -0.000000448 0.000000325 -0.000000117 4 8 -0.000000116 -0.000000046 -0.000000145 5 7 0.000000735 -0.000000366 0.000000432 6 7 0.000000589 -0.000000459 0.000000184 7 7 0.000001260 -0.000000579 0.000000445 8 7 -0.000000082 0.000000057 -0.000000141 9 7 -0.000000419 -0.000002062 -0.000001159 10 6 0.000000973 -0.000000724 0.000000102 11 6 0.000000769 -0.000000120 0.000000543 12 6 0.000000611 0.000000290 0.000000325 13 6 -0.000000026 0.000000287 0.000000226 14 6 -0.000000159 0.000000618 0.000000161 15 6 -0.000000709 0.000000859 -0.000000006 16 6 -0.000000267 0.000000430 0.000000190 17 6 -0.000000085 0.000000316 0.000000066 18 6 -0.000000152 -0.000000028 -0.000000115 19 6 -0.000000384 -0.000001686 -0.000000991 20 6 -0.000000161 -0.000000469 -0.000000409 21 6 -0.000000064 -0.000000660 -0.000000259 22 6 -0.000000130 -0.000001048 -0.000000503 23 6 -0.000000221 -0.000001355 -0.000000729 24 6 -0.000000451 -0.000001131 -0.000000746 25 6 -0.000000406 -0.000000692 -0.000000596 26 6 -0.000000011 0.000000517 0.000000210 27 6 -0.000000204 0.000000309 0.000000041 28 6 -0.000000308 0.000000583 -0.000000002 29 6 -0.000000094 0.000000881 0.000000355 30 6 0.000000079 0.000001079 0.000000593 31 6 0.000000076 0.000000945 0.000000383 32 1 0.000001031 -0.000001161 0.000000107 33 1 0.000000903 0.000000230 0.000000585 34 1 -0.000000175 -0.000000144 -0.000000150 35 1 -0.000000018 0.000000960 0.000000401 36 1 -0.000000006 0.000000297 0.000000122 37 1 0.000000135 -0.000000483 -0.000000114 38 1 0.000000013 -0.000001179 -0.000000500 39 1 -0.000000615 -0.000001325 -0.000000965 40 1 -0.000000501 -0.000000613 -0.000000553 41 1 -0.000000341 0.000000034 -0.000000150 42 1 -0.000000160 0.000001040 0.000000372 43 1 0.000000205 0.000001389 0.000000729 44 1 0.000000651 0.000000458 0.000000637 45 1 0.000000545 0.000000055 0.000000303 46 1 -0.000000776 0.000000537 -0.000000224 47 1 -0.000000782 0.000001038 -0.000000019 48 1 -0.000000691 0.000000985 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -6.82D-12 DEPred=-2.03D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.41763571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.705140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979468 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391331 9.345238 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125527 10.941215 5.939060 7 7 0 2.681285 12.651145 4.565565 8 7 0 -0.489328 7.380104 6.492308 9 7 0 3.766286 4.199798 11.972322 10 6 0 3.039745 11.827494 5.584274 11 6 0 1.459771 12.231650 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182570 14 6 0 -1.352529 8.344516 4.379678 15 6 0 -1.369748 7.119392 3.455922 16 6 0 -1.475309 7.895679 5.810243 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110581 6.362884 10.063663 22 6 0 0.820025 5.787034 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265925 5.345699 9.012287 25 6 0 1.325500 5.920956 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709455 0.659611 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997289 11.884477 6.084740 33 1 0 0.801805 12.632160 3.523086 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210878 8.979444 4.143989 36 1 0 -2.733845 7.070014 8.960870 37 1 0 -1.020679 6.776261 10.485665 38 1 0 0.630838 5.739751 11.979821 39 1 0 3.190889 4.948691 8.607845 40 1 0 1.514006 5.969822 7.105387 41 1 0 1.960987 8.672031 2.421735 42 1 0 0.462294 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357050 44 1 0 -0.941703 11.087869 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490047 6.497025 3.635559 47 1 0 -2.265127 6.519467 3.637551 48 1 0 -1.371478 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610093 2.852444 0.000000 6 N 5.938704 5.186196 6.195532 3.086659 1.350503 7 N 7.633029 5.326152 5.677845 4.515761 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384987 9 N 9.349224 12.699489 13.141439 9.011225 10.179107 10 C 7.218948 5.844677 6.183131 4.074169 2.083204 11 C 6.596126 4.018627 5.280931 3.827115 1.345686 12 C 4.088702 3.015390 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775469 4.072177 5.347670 19 C 8.188864 11.582968 12.242062 7.976603 9.179387 20 C 3.982864 7.642705 9.471928 4.748864 6.060381 21 C 4.699270 8.734472 10.829028 6.071515 7.054137 22 C 6.073826 9.959786 11.624422 6.958450 7.964909 23 C 6.764675 10.225736 11.204115 6.763244 8.012180 24 C 6.297186 9.316360 9.898621 5.606796 7.152351 25 C 4.981853 7.997025 8.962255 4.468926 6.128792 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650338 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006678 6.919653 6.823296 4.796608 3.125399 33 H 6.777017 3.412370 5.102603 4.320778 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249760 35 H 2.845821 2.292979 6.231554 3.357358 4.114144 36 H 2.448617 7.257324 10.605957 6.040882 6.851082 37 H 4.423457 8.746295 11.360554 6.574126 7.303937 38 H 6.770109 10.822131 12.673219 7.979482 8.812696 39 H 7.122450 9.755098 9.735486 5.794976 7.480469 40 H 4.926404 7.377015 7.952408 3.621974 5.632804 41 H 6.561007 4.513734 2.589559 2.251149 3.782912 42 H 8.877530 4.504718 2.597788 5.994118 6.125370 43 H 7.374190 2.555516 4.510069 5.769515 5.444168 44 H 4.150768 2.316429 6.159329 3.361936 2.072205 45 H 3.497300 3.846045 6.772764 2.721191 2.044554 46 H 4.208512 4.651707 5.471312 2.630699 5.189938 47 H 3.463532 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194512 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975809 0.000000 11 C 2.203544 1.322387 5.676591 11.356838 2.087248 12 C 2.434925 3.603325 3.376463 10.049167 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038616 8.044452 2.306737 7.760532 7.354309 18 C 5.252826 7.378638 1.378670 6.862468 6.560367 19 C 8.261208 10.413668 6.486659 1.163213 9.127018 20 C 5.643475 7.883080 2.462904 5.393122 6.869675 21 C 6.555429 8.807147 3.732662 4.832392 7.736371 22 C 7.280697 9.532491 4.877859 3.510305 8.355122 23 C 7.207138 9.422951 5.089863 2.592214 8.191083 24 C 6.385471 8.562442 4.252120 3.510837 7.373177 25 C 5.552371 7.754971 2.871218 4.833496 6.672471 26 C 4.023523 4.382583 4.427011 11.345337 4.659435 27 C 4.397580 4.502673 5.181882 11.508989 4.787742 28 C 5.483277 5.080317 6.531366 12.821911 5.635122 29 C 6.175889 5.530413 7.208053 13.915184 6.306058 30 C 5.916255 5.428602 6.690523 13.790188 6.208618 31 C 4.909041 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370652 9.683557 1.081944 33 H 3.232408 2.149318 6.169878 12.299694 3.147119 34 H 3.262190 5.057380 1.907183 8.163211 4.410035 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908765 8.932601 3.350793 7.717427 8.207883 37 H 6.922216 9.125042 4.073557 5.635898 8.125616 38 H 8.110494 10.341320 5.835951 3.493214 9.152402 39 H 6.645882 8.713640 4.891959 3.494514 7.515500 40 H 5.142862 7.242466 2.525492 5.647372 6.241313 41 H 4.189014 4.576918 4.923686 10.699237 4.595902 42 H 7.123774 6.257280 8.281066 14.916149 7.131737 43 H 6.713190 6.094336 7.452677 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978858 4.118085 45 H 2.525233 4.187278 2.767061 9.223660 3.752609 46 H 5.647846 6.985374 2.990124 9.638217 6.683623 47 H 6.642789 7.932571 3.470417 10.546431 7.752841 48 H 6.086693 6.954837 4.179220 11.326926 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394363 8.972013 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386931 6.411912 6.528317 6.146298 6.769051 22 C 9.269078 7.492021 7.594899 7.344596 7.885184 23 C 9.275472 7.683386 7.628969 7.543356 7.934264 24 C 8.393185 6.839671 6.597863 6.599029 6.872940 25 C 7.414690 5.641181 5.342653 5.237057 5.562507 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400201 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414291 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877008 4.951738 5.671654 37 H 8.625790 6.564974 6.820685 6.312893 7.046764 38 H 10.104177 8.352783 8.556454 8.275307 8.863555 39 H 8.646075 7.296824 6.938985 7.074720 7.214823 40 H 6.869292 5.155125 4.627017 4.613641 4.791257 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290407 6.763000 27 C 4.872032 7.236118 6.550269 10.519515 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907191 9.546558 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956502 7.074027 8.928404 7.173688 33 H 5.731543 7.623353 7.225605 11.307116 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924168 10.616585 43 H 6.521825 8.787498 8.671944 13.627231 9.876279 44 H 3.379886 5.139697 5.008906 9.885332 6.130770 45 H 2.556637 3.927249 3.540249 8.132811 4.485815 46 H 2.766988 4.796137 4.187585 8.573783 5.083941 47 H 2.690421 4.482092 4.395358 9.435869 5.582052 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077345 9.031112 7.922388 6.712238 27 C 8.698120 9.605306 9.359043 8.136726 7.052729 28 C 10.081369 10.988524 10.717451 9.472948 8.413584 29 C 10.846739 11.853572 11.708558 10.518359 9.377561 30 C 10.332329 11.439320 11.457319 10.361674 9.131638 31 C 8.978981 10.109976 10.189789 9.146826 7.884953 32 H 7.949491 8.401458 8.133950 7.370466 6.859917 33 H 9.105790 10.072971 10.137824 9.239453 8.180856 34 H 5.103131 5.998763 5.846266 4.729816 3.535618 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040138 8.662781 7.388698 6.406027 42 H 11.923803 12.919532 12.745441 11.534534 10.415733 43 H 11.065141 12.224329 12.325074 11.274978 10.012226 44 H 7.095275 8.254006 8.567305 7.791107 6.554738 45 H 5.426179 6.526804 6.825710 6.107294 4.917462 46 H 6.440691 7.428283 7.307526 6.150621 4.920047 47 H 6.779491 7.936287 8.091812 7.127128 5.814770 48 H 7.831952 8.934990 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616176 6.435978 7.197648 7.207268 33 H 3.174601 3.708363 4.122246 4.110020 3.623808 34 H 3.195848 3.611657 4.996594 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340725 9.143869 10.514493 11.166441 10.527541 38 H 10.055673 10.629302 12.014888 12.850672 12.390310 39 H 8.144527 8.173832 9.455334 10.592920 10.578238 40 H 5.893340 6.117173 7.455025 8.467681 8.313685 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060096 45 H 3.463043 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731920 5.436429 5.219755 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761240 8.544459 5.215893 5.207856 37 H 9.150465 8.404881 9.278497 5.631484 6.818170 38 H 11.044730 9.156562 10.911045 7.022250 8.942663 39 H 9.441057 7.424383 9.518308 5.019087 8.084062 40 H 7.126741 6.495503 7.597819 2.752041 5.630494 41 H 3.369655 5.280524 4.270749 3.172617 4.523839 42 H 3.390749 7.978824 4.877102 6.933497 6.066689 43 H 2.136509 7.995354 4.120216 6.556890 4.579169 44 H 2.813193 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270678 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887413 5.749555 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804047 10.085860 7.324198 5.425709 42 H 11.096142 12.249490 13.922015 11.567481 9.485510 43 H 9.734763 11.177399 13.144233 11.543552 9.235673 44 H 6.030595 7.107249 9.061290 8.306223 6.113449 45 H 4.832624 5.528793 7.345091 6.678494 4.606650 46 H 5.807055 6.876299 8.453197 6.377323 4.041519 47 H 5.372200 6.965003 8.864989 7.545811 5.158473 48 H 6.702992 8.111928 9.924022 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089806 1.771797 0.000000 46 H 3.494508 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661792945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2369 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000031 0.000000753 0.000000262 2 9 0.000000319 0.000001101 0.000000682 3 9 -0.000000459 0.000000340 -0.000000124 4 8 -0.000000180 -0.000000049 -0.000000080 5 7 0.000000732 0.000000049 0.000000264 6 7 0.000000879 -0.000000726 0.000000226 7 7 0.000000848 -0.000000488 0.000000338 8 7 -0.000000247 0.000000045 -0.000000018 9 7 -0.000000384 -0.000002079 -0.000001126 10 6 0.000000937 -0.000000836 0.000000286 11 6 0.000001002 -0.000000096 0.000000399 12 6 0.000000419 0.000000100 0.000000402 13 6 0.000000082 0.000000335 0.000000118 14 6 -0.000000196 0.000000672 0.000000194 15 6 -0.000000617 0.000000795 -0.000000035 16 6 -0.000000103 0.000000504 0.000000065 17 6 0.000000041 0.000000266 0.000000108 18 6 -0.000000119 -0.000000076 -0.000000049 19 6 -0.000000399 -0.000001710 -0.000001008 20 6 -0.000000217 -0.000000472 -0.000000287 21 6 -0.000000004 -0.000000632 -0.000000337 22 6 -0.000000052 -0.000001050 -0.000000532 23 6 -0.000000357 -0.000001270 -0.000000766 24 6 -0.000000467 -0.000001154 -0.000000772 25 6 -0.000000393 -0.000000770 -0.000000521 26 6 -0.000000025 0.000000541 0.000000217 27 6 -0.000000230 0.000000360 0.000000006 28 6 -0.000000240 0.000000491 0.000000133 29 6 -0.000000132 0.000000915 0.000000307 30 6 0.000000072 0.000001111 0.000000493 31 6 0.000000144 0.000000890 0.000000536 32 1 0.000001048 -0.000001138 0.000000113 33 1 0.000000958 0.000000153 0.000000686 34 1 -0.000000173 -0.000000130 -0.000000173 35 1 -0.000000044 0.000000935 0.000000392 36 1 0.000000041 0.000000277 0.000000162 37 1 0.000000130 -0.000000431 -0.000000126 38 1 0.000000037 -0.000001164 -0.000000512 39 1 -0.000000635 -0.000001348 -0.000000950 40 1 -0.000000532 -0.000000614 -0.000000591 41 1 -0.000000345 0.000000057 -0.000000199 42 1 -0.000000160 0.000001042 0.000000358 43 1 0.000000192 0.000001395 0.000000730 44 1 0.000000651 0.000000470 0.000000560 45 1 0.000000533 0.000000052 0.000000370 46 1 -0.000000821 0.000000541 -0.000000242 47 1 -0.000000806 0.000001045 -0.000000004 48 1 -0.000000696 0.000000998 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000033 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= -1.73D-11 DEPred=-9.71D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.13683385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 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-0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.854498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041474 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681260 12.651172 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584265 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439040 5.114164 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362916 10.063668 22 6 0 0.820039 5.787061 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265905 5.345654 9.012283 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071830 9.645959 2.730734 27 6 0 1.188361 9.284805 1.974631 28 6 0 1.303029 9.709460 0.659613 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084724 33 1 0 0.801772 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020647 6.776325 10.485672 38 1 0 0.630864 5.739805 11.979829 39 1 0 3.190854 4.948616 8.607837 40 1 0 1.513976 5.969756 7.105379 41 1 0 1.960995 8.672038 2.421737 42 1 0 0.462298 10.806140 -0.986512 43 1 0 -1.565890 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635563 47 1 0 -2.265114 6.519459 3.637548 48 1 0 -1.371463 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795766 0.000000 5 N 5.447008 3.884221 5.610091 2.852449 0.000000 6 N 5.938702 5.186190 6.195517 3.086656 1.350503 7 N 7.633018 5.326141 5.677852 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141446 9.011229 10.179127 10 C 7.218944 5.844668 6.183122 4.074174 2.083204 11 C 6.596113 4.018618 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775471 4.072177 5.347672 19 C 8.188863 11.582970 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734461 10.829022 6.071505 7.054119 22 C 6.073827 9.959777 11.624417 6.958442 7.964899 23 C 6.764674 10.225737 11.204120 6.763247 8.012195 24 C 6.297184 9.316370 9.898636 5.606811 7.152390 25 C 4.981851 7.997035 8.962270 4.468943 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844065 3.617362 2.352956 4.949733 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823280 4.796611 3.125399 33 H 6.776998 3.412360 5.102630 4.320795 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040881 6.851075 37 H 4.423459 8.746273 11.360538 6.574106 7.303897 38 H 6.770110 10.822116 12.673208 7.979469 8.812672 39 H 7.122447 9.755116 9.735511 5.795000 7.480528 40 H 4.926400 7.377035 7.952434 3.622008 5.632867 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316428 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611350 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194539 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676599 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612092 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280692 9.532485 4.877856 3.510305 8.355120 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385520 8.562500 4.252122 3.510837 7.373237 25 C 5.552420 7.755026 2.871221 4.833496 6.672528 26 C 4.023514 4.382584 4.427012 11.345341 4.659429 27 C 4.397568 4.502679 5.181884 11.508995 4.787735 28 C 5.483263 5.080320 6.531368 12.821917 5.635112 29 C 6.175876 5.530410 7.208054 13.915190 6.306046 30 C 5.916244 5.428595 6.690524 13.790193 6.208606 31 C 4.909031 4.873725 5.365996 12.571950 5.434532 32 H 2.101061 2.151171 6.370667 9.683603 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262194 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922181 9.124999 4.073551 5.635899 8.125577 38 H 8.110475 10.341296 5.835948 3.493214 9.152382 39 H 6.645953 8.713726 4.891962 3.494513 7.515588 40 H 5.142937 7.242549 2.525498 5.647372 6.241398 41 H 4.189003 4.576930 4.923689 10.699243 4.595899 42 H 7.123760 6.257276 8.281067 14.916154 7.131724 43 H 6.713179 6.094325 7.452677 14.704723 6.975821 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282777 4.933532 5.478277 21 C 8.386913 6.411893 6.528306 6.146294 6.769052 22 C 9.269068 7.492007 7.594891 7.344593 7.885183 23 C 9.275492 7.683391 7.628972 7.543355 7.934258 24 C 8.393232 6.839693 6.597876 6.599031 6.872929 25 C 7.414734 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400200 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625746 6.564937 6.820663 6.312886 7.046769 38 H 10.104152 8.352759 8.556441 8.275303 8.863557 39 H 8.646144 7.296860 6.939007 7.074724 7.214808 40 H 6.869363 5.155167 4.627045 4.613646 4.791240 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138419 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756127 10.290411 6.763001 27 C 4.872033 7.236118 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992566 8.553382 12.907196 9.546560 30 C 5.875449 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928447 7.173710 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423350 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752751 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521823 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008898 9.885336 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922401 6.712251 27 C 8.698112 9.605299 9.359047 8.136741 7.052744 28 C 10.081361 10.988518 10.717455 9.472963 8.413599 29 C 10.846730 11.853566 11.708561 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131651 31 C 8.978971 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133988 7.370535 6.859981 33 H 9.105769 10.072958 10.137840 9.239494 8.180895 34 H 5.103122 5.998757 5.846269 4.729829 3.535634 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247576 9.040133 8.662786 7.388714 6.406043 42 H 11.923795 12.919526 12.745444 11.534548 10.415746 43 H 11.065131 12.224321 12.325075 11.274990 10.012237 44 H 7.095253 8.253989 8.567307 7.791125 6.554756 45 H 5.426157 6.526788 6.825712 6.107315 4.917484 46 H 6.440692 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936291 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435963 7.197632 7.207254 33 H 3.174614 3.708386 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312430 9.600721 10.033390 9.220717 37 H 8.340705 9.143851 10.514475 11.166423 10.527521 38 H 10.055660 10.629290 12.014876 12.850660 12.390296 39 H 8.144549 8.173857 9.455357 10.592943 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150444 8.404845 9.278451 5.631467 6.818163 38 H 11.044716 9.156545 10.911016 7.022239 8.942659 39 H 9.441077 7.424482 9.518372 5.019108 8.084068 40 H 7.126763 6.495595 7.597883 2.752075 5.630500 41 H 3.369655 5.280516 4.270775 3.172618 4.523839 42 H 3.390749 7.978806 4.877117 6.933498 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579166 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085849 7.324224 5.425739 42 H 11.096140 12.249471 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030580 7.107209 9.061264 8.306255 6.113484 45 H 4.832614 5.528753 7.345065 6.678528 4.606692 46 H 5.807058 6.876304 8.453199 6.377304 4.041496 47 H 5.372208 6.965018 8.864998 7.545787 5.158444 48 H 6.702996 8.111931 9.924023 8.087203 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566519 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658504940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000053 0.000000708 0.000000367 2 9 0.000000326 0.000001111 0.000000662 3 9 -0.000000451 0.000000327 -0.000000120 4 8 -0.000000135 -0.000000045 -0.000000137 5 7 0.000000729 -0.000000274 0.000000389 6 7 0.000000641 -0.000000471 0.000000171 7 7 0.000001178 -0.000000510 0.000000353 8 7 -0.000000128 0.000000067 -0.000000131 9 7 -0.000000371 -0.000002090 -0.000001116 10 6 0.000000957 -0.000000816 0.000000206 11 6 0.000000827 -0.000000157 0.000000555 12 6 0.000000576 0.000000239 0.000000343 13 6 0.000000001 0.000000323 0.000000206 14 6 -0.000000170 0.000000630 0.000000167 15 6 -0.000000682 0.000000841 -0.000000008 16 6 -0.000000238 0.000000437 0.000000160 17 6 -0.000000071 0.000000301 0.000000092 18 6 -0.000000147 -0.000000029 -0.000000122 19 6 -0.000000606 -0.000001557 -0.000001192 20 6 -0.000000181 -0.000000466 -0.000000397 21 6 -0.000000033 -0.000000680 -0.000000208 22 6 0.000000021 -0.000001115 -0.000000559 23 6 -0.000000175 -0.000001377 -0.000000673 24 6 -0.000000473 -0.000001142 -0.000000594 25 6 -0.000000344 -0.000000733 -0.000000569 26 6 -0.000000005 0.000000512 0.000000217 27 6 -0.000000217 0.000000319 0.000000040 28 6 -0.000000290 0.000000558 0.000000027 29 6 -0.000000101 0.000000889 0.000000341 30 6 0.000000072 0.000001087 0.000000575 31 6 0.000000085 0.000000935 0.000000419 32 1 0.000001038 -0.000001144 0.000000100 33 1 0.000000922 0.000000214 0.000000601 34 1 -0.000000163 -0.000000145 -0.000000151 35 1 -0.000000026 0.000000953 0.000000401 36 1 -0.000000002 0.000000291 0.000000135 37 1 0.000000111 -0.000000478 -0.000000121 38 1 -0.000000005 -0.000001179 -0.000000533 39 1 -0.000000638 -0.000001296 -0.000000969 40 1 -0.000000506 -0.000000593 -0.000000575 41 1 -0.000000340 0.000000038 -0.000000161 42 1 -0.000000160 0.000001040 0.000000369 43 1 0.000000204 0.000001391 0.000000729 44 1 0.000000650 0.000000465 0.000000623 45 1 0.000000541 0.000000054 0.000000311 46 1 -0.000000791 0.000000541 -0.000000229 47 1 -0.000000789 0.000001039 -0.000000015 48 1 -0.000000693 0.000000990 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000044 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 4.23D-11 DEPred=-8.85D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.05778670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 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D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.745020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979468 6.699243 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391327 9.345233 -0.041479 4 8 0 1.083778 8.428250 4.480557 5 7 0 1.110908 11.214540 5.090710 6 7 0 2.125529 10.941215 5.939061 7 7 0 2.681292 12.651139 4.565560 8 7 0 -0.489328 7.380107 6.492310 9 7 0 3.766287 4.199800 11.972322 10 6 0 3.039749 11.827491 5.584273 11 6 0 1.459777 12.231646 4.281602 12 6 0 -0.109696 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352530 8.344518 4.379680 15 6 0 -1.369751 7.119394 3.455924 16 6 0 -1.475309 7.895682 5.810245 17 6 0 -2.183650 7.277657 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981169 4.681849 11.262194 20 6 0 0.123639 6.433673 8.681928 21 6 0 -0.110589 6.362868 10.063662 22 6 0 0.820018 5.787019 10.912852 23 6 0 2.016335 5.273703 10.389927 24 6 0 2.265933 5.345716 9.012291 25 6 0 1.325507 5.920972 8.171949 26 6 0 0.071824 9.645958 2.730733 27 6 0 1.188353 9.284798 1.974628 28 6 0 1.303020 9.709451 0.659609 29 6 0 0.339170 10.493152 0.044164 30 6 0 -0.779368 10.860558 0.785696 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997293 11.884473 6.084739 33 1 0 0.801813 12.632154 3.523079 34 1 0 0.898477 7.980578 5.330079 35 1 0 -2.210878 8.979448 4.143992 36 1 0 -2.733847 7.070012 8.960870 37 1 0 -1.020694 6.776231 10.485663 38 1 0 0.630824 5.739723 11.979817 39 1 0 3.190903 4.948721 8.607850 40 1 0 1.514019 5.969850 7.105391 41 1 0 1.960985 8.672028 2.421734 42 1 0 0.462291 10.806133 -0.986515 43 1 0 -1.565891 11.471808 0.357051 44 1 0 -0.941700 11.087872 4.836171 45 1 0 -0.251742 10.115181 6.146550 46 1 0 -0.490051 6.497027 3.635560 47 1 0 -2.265130 6.519470 3.637554 48 1 0 -1.371482 7.427382 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447021 3.884227 5.610094 2.852444 0.000000 6 N 5.938706 5.186196 6.195536 3.086661 1.350503 7 N 7.633033 5.326152 5.677843 4.515758 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384987 9 N 9.349224 12.699489 13.141439 9.011225 10.179106 10 C 7.218951 5.844678 6.183134 4.074168 2.083204 11 C 6.596131 4.018627 5.280928 3.827112 1.345686 12 C 4.088706 3.015389 5.833711 2.422628 1.446312 13 C 4.036806 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715536 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268615 17 C 1.714636 6.346403 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347672 19 C 8.188864 11.582967 12.242062 7.976603 9.179386 20 C 3.982864 7.642706 9.471928 4.748865 6.060382 21 C 4.699270 8.734478 10.829033 6.071521 7.054149 22 C 6.073826 9.959790 11.624426 6.958454 7.964919 23 C 6.764675 10.225736 11.204115 6.763244 8.012180 24 C 6.297187 9.316356 9.898616 5.606791 7.152340 25 C 4.981854 7.997021 8.962250 4.468920 6.128780 26 C 5.267969 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844069 3.617362 2.352956 4.949732 5.155929 30 C 6.931798 2.343703 3.610226 4.799942 4.715039 31 C 5.611428 1.354431 4.068847 3.688101 3.682629 32 H 8.006681 6.919654 6.823300 4.796608 3.125399 33 H 6.777022 3.412370 5.102596 4.320774 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257325 10.605957 6.040883 6.851087 37 H 4.423456 8.746305 11.360562 6.574136 7.303960 38 H 6.770108 10.822138 12.673226 7.979489 8.812712 39 H 7.122450 9.755091 9.735478 5.794966 7.480450 40 H 4.926406 7.377007 7.952398 3.621960 5.632780 41 H 6.561007 4.513734 2.589559 2.251149 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374191 2.555516 4.510069 5.769515 5.444169 44 H 4.150773 2.316429 6.159329 3.361936 2.072205 45 H 3.497304 3.846045 6.772765 2.721191 2.044554 46 H 4.208510 4.651706 5.471310 2.630699 5.189938 47 H 3.463528 4.388896 6.572885 3.945793 5.962632 48 H 4.611342 3.467516 4.882060 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445850 0.000000 9 N 9.194510 11.289928 7.632506 0.000000 10 C 1.321801 1.358184 5.749620 9.975806 0.000000 11 C 2.203544 1.322387 5.676590 11.356836 2.087248 12 C 2.434925 3.603324 3.376463 10.049166 3.473873 13 C 3.297991 4.422652 2.970480 10.011689 4.295825 14 C 4.612093 5.903665 2.477581 10.051328 5.733608 15 C 5.743629 6.945678 3.172185 10.364939 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038619 8.044456 2.306736 7.760533 7.354313 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261206 10.413665 6.486658 1.163213 9.127015 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555442 8.807161 3.732663 4.832392 7.736385 22 C 7.280708 9.532503 4.877860 3.510305 8.355134 23 C 7.207137 9.422950 5.089863 2.592214 8.191081 24 C 6.385457 8.562426 4.252119 3.510836 7.373161 25 C 5.552357 7.754956 2.871217 4.833495 6.672455 26 C 4.023525 4.382581 4.427011 11.345336 4.659436 27 C 4.397584 4.502671 5.181882 11.508989 4.787744 28 C 5.483281 5.080316 6.531366 12.821911 5.635124 29 C 6.175892 5.530412 7.208053 13.915184 6.306060 30 C 5.916257 5.428602 6.690524 13.790188 6.208619 31 C 4.909042 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370651 9.683553 1.081944 33 H 3.232408 2.149318 6.169876 12.299691 3.147119 34 H 3.262190 5.057377 1.907183 8.163210 4.410033 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908768 8.932607 3.350793 7.717428 8.207888 37 H 6.922240 9.125068 4.073560 5.635897 8.125641 38 H 8.110512 10.341340 5.835953 3.493214 9.152422 39 H 6.645859 8.713613 4.891957 3.494514 7.515473 40 H 5.142835 7.242437 2.525489 5.647371 6.241283 41 H 4.189018 4.576915 4.923685 10.699237 4.595903 42 H 7.123777 6.257279 8.281066 14.916149 7.131740 43 H 6.713192 6.094336 7.452678 14.704719 6.975835 44 H 3.262785 3.955137 4.085946 10.978858 4.118085 45 H 2.525232 4.187279 2.767061 9.223660 3.752608 46 H 5.647847 6.985371 2.990125 9.638219 6.683622 47 H 6.642789 7.932569 3.470418 10.546432 7.752841 48 H 6.086695 6.954835 4.179221 11.326927 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789577 4.817717 3.915581 4.672529 18 C 6.681097 4.387805 4.270114 3.670763 4.346680 19 C 10.394361 8.972013 8.927985 8.919926 9.263368 20 C 7.400313 5.369021 5.282777 4.933533 5.478280 21 C 8.386944 6.411922 6.528323 6.146300 6.769049 22 C 9.269089 7.492029 7.594903 7.344597 7.885182 23 C 9.275471 7.683387 7.628970 7.543356 7.934265 24 C 8.393172 6.839663 6.597858 6.599028 6.872943 25 C 7.414677 5.641172 5.342648 5.237056 5.562511 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752294 3.588020 2.534615 3.622773 3.664302 28 C 4.416431 4.729812 3.809707 4.770106 4.655263 29 C 4.715294 5.090117 4.354551 5.125931 5.093403 30 C 4.372071 4.400201 3.851722 4.424443 4.634110 31 C 3.676124 3.114037 2.564715 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601514 4.874298 5.925431 34 H 4.414288 2.665911 1.923667 2.470373 3.065772 35 H 4.906061 2.736168 2.168898 1.093365 2.154236 36 H 8.131697 5.747495 5.877010 4.951738 5.671651 37 H 8.625814 6.564992 6.820695 6.312897 7.046761 38 H 10.104195 8.352796 8.556462 8.275309 8.863552 39 H 8.646052 7.296810 6.938976 7.074718 7.214827 40 H 6.869267 5.155108 4.627005 4.613638 4.791263 41 H 4.047369 3.828738 2.726233 3.862667 3.817594 42 H 5.547983 6.138420 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346493 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091392 4.227343 2.788595 2.170439 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944587 3.764671 2.452416 2.425327 25 C 4.161934 3.764123 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290407 6.763001 27 C 4.872032 7.236118 6.550270 10.519515 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992568 8.553382 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730871 9.097429 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777549 7.956505 7.074028 8.928401 7.173688 33 H 5.731543 7.623357 7.225607 11.307114 8.092887 34 H 2.423351 4.173125 3.158015 7.099943 3.772026 35 H 2.119436 4.264661 4.333178 9.802831 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408617 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924168 10.616585 43 H 6.521826 8.787500 8.671945 13.627231 9.876280 44 H 3.379887 5.139701 5.008908 9.885332 6.130772 45 H 2.556638 3.927253 3.540252 8.132811 4.485817 46 H 2.766988 4.796135 4.187585 8.573784 5.083941 47 H 2.690420 4.482088 4.395357 9.435870 5.582051 48 H 3.436362 5.706844 5.403191 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790669 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031112 7.922383 6.712233 27 C 8.698126 9.605310 9.359043 8.136722 7.052724 28 C 10.081375 10.988529 10.717451 9.472944 8.413580 29 C 10.846744 11.853577 11.708558 10.518355 9.377556 30 C 10.332335 11.439324 11.457319 10.361670 9.131634 31 C 8.978987 10.109981 10.189789 9.146822 7.884948 32 H 7.949506 8.401470 8.133948 7.370448 6.859900 33 H 9.105803 10.072982 10.137823 9.239441 8.180844 34 H 5.103137 5.998768 5.846267 4.729811 3.535612 35 H 6.804425 8.074368 8.403189 7.546269 6.171283 36 H 2.932181 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662781 7.388693 6.406021 42 H 11.923808 12.919536 12.745441 11.534530 10.415728 43 H 11.065147 12.224334 12.325074 11.274975 10.012222 44 H 7.095285 8.254014 8.567306 7.791100 6.554730 45 H 5.426190 6.526813 6.825710 6.107287 4.917452 46 H 6.440690 7.428282 7.307528 6.150626 4.920052 47 H 6.779486 7.936283 8.091812 7.127133 5.814775 48 H 7.831951 8.934990 8.935008 7.822214 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197651 7.207270 33 H 3.174596 3.708357 4.122240 4.110015 3.623804 34 H 3.195848 3.611658 4.996594 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220722 37 H 8.340735 9.143878 10.514502 11.166451 10.527551 38 H 10.055681 10.629309 12.014895 12.850680 12.390317 39 H 8.144518 8.173824 9.455325 10.592912 10.578230 40 H 5.893330 6.117162 7.455015 8.467672 8.313676 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653409 4.731919 5.436427 5.219754 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117134 4.163198 0.000000 34 H 4.434950 5.041088 4.991168 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.861000 8.761244 8.544465 5.215894 5.207856 37 H 9.150475 8.404907 9.278520 5.631493 6.818174 38 H 11.044737 9.156583 10.911062 7.022257 8.942665 39 H 9.441049 7.424352 9.518287 5.019079 8.084060 40 H 7.126732 6.495471 7.597796 2.752027 5.630491 41 H 3.369655 5.280526 4.270743 3.172617 4.523839 42 H 3.390749 7.978827 4.877096 6.933497 6.066688 43 H 2.136509 7.995356 4.120214 6.556890 4.579169 44 H 2.813193 5.156272 2.673734 3.644924 2.556438 45 H 4.109456 4.603097 3.785199 2.558546 3.022970 46 H 4.246877 7.426931 6.270674 2.645813 3.063032 47 H 4.426061 8.601739 6.839894 3.874002 2.512153 48 H 3.062200 7.887414 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312183 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804056 10.085866 7.324189 5.425698 42 H 11.096142 12.249499 13.922022 11.567473 9.485501 43 H 9.734764 11.177409 13.144241 11.543545 9.235664 44 H 6.030600 7.107267 9.061303 8.306210 6.113433 45 H 4.832628 5.528813 7.345105 6.678480 4.606632 46 H 5.807053 6.876296 8.453195 6.377330 4.041527 47 H 5.372196 6.964994 8.864983 7.545819 5.158484 48 H 6.702990 8.111926 9.924021 8.087220 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390534 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661955581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000023 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3152 1521. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000048 0.000000749 0.000000266 2 9 0.000000297 0.000001108 0.000000691 3 9 -0.000000468 0.000000346 -0.000000120 4 8 -0.000000159 -0.000000053 -0.000000089 5 7 0.000000615 -0.000000040 0.000000286 6 7 0.000000926 -0.000000712 0.000000191 7 7 0.000000926 -0.000000534 0.000000460 8 7 -0.000000275 0.000000076 -0.000000093 9 7 -0.000000438 -0.000002040 -0.000001176 10 6 0.000000949 -0.000000746 0.000000217 11 6 0.000001081 -0.000000077 0.000000416 12 6 0.000000389 0.000000087 0.000000421 13 6 0.000000064 0.000000353 0.000000104 14 6 -0.000000214 0.000000708 0.000000216 15 6 -0.000000599 0.000000783 -0.000000032 16 6 -0.000000003 0.000000461 0.000000081 17 6 -0.000000016 0.000000260 0.000000136 18 6 -0.000000147 -0.000000057 -0.000000068 19 6 -0.000000212 -0.000001836 -0.000000837 20 6 -0.000000197 -0.000000496 -0.000000223 21 6 -0.000000052 -0.000000603 -0.000000363 22 6 -0.000000140 -0.000001012 -0.000000506 23 6 -0.000000390 -0.000001250 -0.000000776 24 6 -0.000000451 -0.000001148 -0.000000892 25 6 -0.000000409 -0.000000760 -0.000000567 26 6 -0.000000050 0.000000551 0.000000238 27 6 -0.000000225 0.000000366 -0.000000009 28 6 -0.000000229 0.000000484 0.000000139 29 6 -0.000000149 0.000000924 0.000000316 30 6 0.000000092 0.000001107 0.000000462 31 6 0.000000173 0.000000879 0.000000543 32 1 0.000001010 -0.000001143 0.000000094 33 1 0.000000906 0.000000164 0.000000640 34 1 -0.000000172 -0.000000141 -0.000000162 35 1 -0.000000050 0.000000924 0.000000388 36 1 0.000000070 0.000000282 0.000000151 37 1 0.000000150 -0.000000422 -0.000000134 38 1 0.000000046 -0.000001161 -0.000000481 39 1 -0.000000613 -0.000001367 -0.000000951 40 1 -0.000000545 -0.000000615 -0.000000585 41 1 -0.000000330 0.000000052 -0.000000202 42 1 -0.000000160 0.000001039 0.000000364 43 1 0.000000191 0.000001392 0.000000735 44 1 0.000000650 0.000000478 0.000000539 45 1 0.000000540 0.000000050 0.000000375 46 1 -0.000000827 0.000000538 -0.000000245 47 1 -0.000000811 0.000001048 -0.000000001 48 1 -0.000000696 0.000001004 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 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 0.000000192 RMS 0.000000042 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= -2.27D-12 DEPred=-1.75D-11 R= 1.30D-01 Trust test= 1.30D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.99734471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 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D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.757557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790036 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681260 12.651172 4.565567 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584265 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114164 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362916 10.063668 22 6 0 0.820039 5.787062 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265905 5.345654 9.012283 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974631 28 6 0 1.303029 9.709460 0.659613 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084724 33 1 0 0.801772 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020647 6.776325 10.485672 38 1 0 0.630865 5.739805 11.979829 39 1 0 3.190854 4.948616 8.607837 40 1 0 1.513976 5.969756 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462298 10.806140 -0.986512 43 1 0 -1.565890 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852449 0.000000 6 N 5.938703 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141445 9.011229 10.179126 10 C 7.218944 5.844668 6.183122 4.074175 2.083204 11 C 6.596113 4.018618 5.280943 3.827129 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775471 4.072177 5.347672 19 C 8.188862 11.582969 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624417 6.958442 7.964898 23 C 6.764674 10.225737 11.204120 6.763247 8.012195 24 C 6.297184 9.316370 9.898636 5.606811 7.152390 25 C 4.981851 7.997035 8.962270 4.468942 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844065 3.617362 2.352956 4.949733 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823280 4.796611 3.125399 33 H 6.776998 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040881 6.851075 37 H 4.423459 8.746272 11.360538 6.574106 7.303897 38 H 6.770110 10.822116 12.673208 7.979468 8.812672 39 H 7.122447 9.755116 9.735511 5.795000 7.480528 40 H 4.926400 7.377035 7.952434 3.622007 5.632867 41 H 6.561008 4.513734 2.589559 2.251151 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316428 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676599 11.356864 2.087248 12 C 2.434926 3.603325 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295826 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413700 6.486658 1.163213 9.127053 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555417 8.807131 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385520 8.562500 4.252122 3.510836 7.373237 25 C 5.552420 7.755026 2.871222 4.833495 6.672528 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502680 5.181884 11.508994 4.787735 28 C 5.483263 5.080321 6.531368 12.821917 5.635112 29 C 6.175875 5.530410 7.208054 13.915189 6.306046 30 C 5.916244 5.428595 6.690524 13.790192 6.208606 31 C 4.909031 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370668 9.683602 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262194 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207883 37 H 6.922180 9.124998 4.073551 5.635899 8.125577 38 H 8.110474 10.341296 5.835948 3.493214 9.152381 39 H 6.645953 8.713726 4.891962 3.494513 7.515588 40 H 5.142937 7.242549 2.525498 5.647372 6.241398 41 H 4.189002 4.576931 4.923688 10.699243 4.595899 42 H 7.123760 6.257276 8.281067 14.916154 7.131724 43 H 6.713179 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282777 4.933532 5.478278 21 C 8.386912 6.411892 6.528306 6.146294 6.769053 22 C 9.269067 7.492007 7.594890 7.344593 7.885183 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393231 6.839693 6.597876 6.599031 6.872930 25 C 7.414734 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125931 5.093406 30 C 4.372070 4.400200 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877006 4.951738 5.671658 37 H 8.625746 6.564937 6.820663 6.312886 7.046769 38 H 10.104151 8.352759 8.556440 8.275303 8.863557 39 H 8.646144 7.296859 6.939007 7.074724 7.214808 40 H 6.869363 5.155167 4.627044 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756127 10.290411 6.763001 27 C 4.872033 7.236118 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903284 11.853602 8.745244 29 C 6.579276 8.992566 8.553382 12.907195 9.546560 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928446 7.173710 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629630 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885336 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922401 6.712251 27 C 8.698112 9.605299 9.359046 8.136741 7.052744 28 C 10.081361 10.988518 10.717454 9.472963 8.413598 29 C 10.846730 11.853565 11.708561 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978971 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133987 7.370535 6.859981 33 H 9.105769 10.072958 10.137839 9.239494 8.180895 34 H 5.103122 5.998757 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388714 6.406043 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567307 7.791125 6.554756 45 H 5.426157 6.526788 6.825712 6.107315 4.917484 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936292 8.091805 7.127112 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197632 7.207253 33 H 3.174614 3.708386 4.122270 4.110036 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302181 8.312430 9.600721 10.033390 9.220718 37 H 8.340705 9.143851 10.514475 11.166422 10.527521 38 H 10.055660 10.629290 12.014876 12.850660 12.390296 39 H 8.144549 8.173856 9.455357 10.592943 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150443 8.404845 9.278450 5.631467 6.818163 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441077 7.424482 9.518372 5.019108 8.084068 40 H 7.126763 6.495595 7.597883 2.752075 5.630500 41 H 3.369655 5.280516 4.270775 3.172618 4.523839 42 H 3.390749 7.978806 4.877117 6.933498 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813193 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085849 7.324224 5.425739 42 H 11.096140 12.249471 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030580 7.107208 9.061264 8.306254 6.113484 45 H 4.832614 5.528752 7.345065 6.678527 4.606691 46 H 5.807058 6.876305 8.453199 6.377305 4.041496 47 H 5.372208 6.965019 8.864999 7.545788 5.158444 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566519 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658513824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000040 0.000000731 0.000000380 2 9 0.000000338 0.000001106 0.000000658 3 9 -0.000000438 0.000000321 -0.000000127 4 8 -0.000000153 -0.000000047 -0.000000119 5 7 0.000000951 -0.000000326 0.000000517 6 7 0.000000420 -0.000000380 -0.000000001 7 7 0.000001330 -0.000000378 0.000000285 8 7 -0.000000186 0.000000051 -0.000000029 9 7 -0.000000453 -0.000002042 -0.000001190 10 6 0.000000951 -0.000000950 0.000000321 11 6 0.000000532 -0.000000322 0.000000587 12 6 0.000000683 0.000000359 0.000000347 13 6 -0.000000001 0.000000322 0.000000215 14 6 -0.000000165 0.000000624 0.000000123 15 6 -0.000000697 0.000000848 -0.000000016 16 6 -0.000000121 0.000000391 0.000000238 17 6 -0.000000015 0.000000283 0.000000108 18 6 -0.000000067 -0.000000006 -0.000000265 19 6 -0.000000218 -0.000001790 -0.000000840 20 6 -0.000000192 -0.000000466 -0.000000408 21 6 -0.000000051 -0.000000661 -0.000000312 22 6 -0.000000211 -0.000001017 -0.000000476 23 6 -0.000000302 -0.000001301 -0.000000806 24 6 -0.000000454 -0.000001108 -0.000000848 25 6 -0.000000448 -0.000000676 -0.000000573 26 6 -0.000000012 0.000000508 0.000000201 27 6 -0.000000233 0.000000317 0.000000064 28 6 -0.000000297 0.000000565 0.000000019 29 6 -0.000000101 0.000000892 0.000000336 30 6 0.000000061 0.000001086 0.000000602 31 6 0.000000096 0.000000920 0.000000411 32 1 0.000001085 -0.000001127 0.000000110 33 1 0.000000940 0.000000244 0.000000583 34 1 -0.000000171 -0.000000134 -0.000000169 35 1 -0.000000029 0.000000963 0.000000397 36 1 -0.000000021 0.000000292 0.000000132 37 1 0.000000129 -0.000000500 -0.000000107 38 1 0.000000017 -0.000001203 -0.000000483 39 1 -0.000000588 -0.000001319 -0.000000950 40 1 -0.000000490 -0.000000603 -0.000000532 41 1 -0.000000345 0.000000039 -0.000000161 42 1 -0.000000159 0.000001041 0.000000365 43 1 0.000000204 0.000001392 0.000000727 44 1 0.000000651 0.000000442 0.000000637 45 1 0.000000534 0.000000055 0.000000272 46 1 -0.000000784 0.000000541 -0.000000224 47 1 -0.000000790 0.000001035 -0.000000015 48 1 -0.000000693 0.000000985 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000058 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.77D-11 DEPred=-1.76D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.39507925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00001 -0.00001 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00001 0.00001 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55468 D15 2.58235 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54388 -0.00000 0.00000 -0.00002 -0.00002 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 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0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.683913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965486 7.979466 6.699242 2 9 0 -1.993318 10.817174 2.790037 3 9 0 2.391323 9.345229 -0.041482 4 8 0 1.083777 8.428250 4.480557 5 7 0 1.110911 11.214537 5.090711 6 7 0 2.125528 10.941212 5.939065 7 7 0 2.681301 12.651130 4.565560 8 7 0 -0.489329 7.380109 6.492310 9 7 0 3.766290 4.199807 11.972324 10 6 0 3.039753 11.827483 5.584277 11 6 0 1.459785 12.231640 4.281600 12 6 0 -0.109695 10.439045 5.114162 13 6 0 -0.053196 9.196324 4.182569 14 6 0 -1.352531 8.344520 4.379681 15 6 0 -1.369755 7.119396 3.455924 16 6 0 -1.475310 7.895683 5.810245 17 6 0 -2.183652 7.277654 8.054297 18 6 0 -0.864032 7.030403 7.772167 19 6 0 2.981171 4.681855 11.262195 20 6 0 0.123639 6.433674 8.681928 21 6 0 -0.110595 6.362858 10.063660 22 6 0 0.820013 5.787010 10.912851 23 6 0 2.016337 5.273707 10.389927 24 6 0 2.265940 5.345732 9.012293 25 6 0 1.325513 5.920986 8.171950 26 6 0 0.071823 9.645959 2.730733 27 6 0 1.188350 9.284797 1.974627 28 6 0 1.303017 9.709450 0.659608 29 6 0 0.339168 10.493151 0.044163 30 6 0 -0.779369 10.860559 0.785695 31 6 0 -0.891916 10.436119 2.099971 32 1 0 3.997295 11.884464 6.084745 33 1 0 0.801825 12.632149 3.523075 34 1 0 0.898476 7.980579 5.330079 35 1 0 -2.210879 8.979451 4.143993 36 1 0 -2.733848 7.070008 8.960869 37 1 0 -1.020705 6.776210 10.485660 38 1 0 0.630815 5.739705 11.979815 39 1 0 3.190915 4.948747 8.607853 40 1 0 1.514030 5.969872 7.105395 41 1 0 1.960982 8.672026 2.421732 42 1 0 0.462288 10.806132 -0.986516 43 1 0 -1.565892 11.471809 0.357051 44 1 0 -0.941697 11.087875 4.836170 45 1 0 -0.251743 10.115183 6.146549 46 1 0 -0.490054 6.497029 3.635559 47 1 0 -2.265134 6.519473 3.637555 48 1 0 -1.371487 7.427384 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927431 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639019 4.246566 4.795765 0.000000 5 N 5.447024 3.884229 5.610095 2.852442 0.000000 6 N 5.938706 5.186198 6.195542 3.086660 1.350503 7 N 7.633037 5.326157 5.677843 4.515753 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384984 9 N 9.349225 12.699488 13.141439 9.011225 10.179100 10 C 7.218952 5.844681 6.183139 4.074166 2.083204 11 C 6.596136 4.018631 5.280925 3.827107 1.345686 12 C 4.088710 3.015389 5.833711 2.422628 1.446312 13 C 4.036808 2.886239 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715534 3.808647 5.597489 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714636 6.346405 9.526117 4.977106 5.927566 18 C 2.543225 6.358973 8.775469 4.072178 5.347671 19 C 8.188864 11.582967 12.242062 7.976603 9.179380 20 C 3.982864 7.642706 9.471928 4.748865 6.060380 21 C 4.699269 8.734481 10.829036 6.071525 7.054154 22 C 6.073826 9.959793 11.624429 6.958458 7.964923 23 C 6.764676 10.225736 11.204115 6.763244 8.012175 24 C 6.297187 9.316352 9.898613 5.606787 7.152327 25 C 4.981855 7.997017 8.962247 4.468915 6.128766 26 C 5.267970 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155932 30 C 6.931799 2.343703 3.610226 4.799942 4.715042 31 C 5.611429 1.354431 4.068847 3.688101 3.682632 32 H 8.006680 6.919657 6.823307 4.796606 3.125399 33 H 6.777029 3.412375 5.102589 4.320768 2.136033 34 H 4.099367 4.781271 5.739732 0.977974 3.249756 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257327 10.605957 6.040884 6.851089 37 H 4.423455 8.746312 11.360568 6.574142 7.303972 38 H 6.770107 10.822143 12.673230 7.979494 8.812720 39 H 7.122451 9.755085 9.735471 5.794959 7.480430 40 H 4.926407 7.377000 7.952391 3.621949 5.632759 41 H 6.561007 4.513734 2.589560 2.251149 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125373 43 H 7.374193 2.555517 4.510069 5.769515 5.444172 44 H 4.150779 2.316429 6.159328 3.361936 2.072205 45 H 3.497307 3.846043 6.772766 2.721192 2.044554 46 H 4.208507 4.651705 5.471308 2.630699 5.189937 47 H 3.463524 4.388895 6.572884 3.945793 5.962632 48 H 4.611340 3.467515 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452528 6.445845 0.000000 9 N 9.194501 11.289916 7.632507 0.000000 10 C 1.321801 1.358184 5.749615 9.975793 0.000000 11 C 2.203544 1.322387 5.676587 11.356828 2.087248 12 C 2.434925 3.603324 3.376462 10.049165 3.473872 13 C 3.297992 4.422651 2.970479 10.011689 4.295825 14 C 4.612092 5.903664 2.477582 10.051329 5.733606 15 C 5.743629 6.945677 3.172186 10.364942 6.792623 16 C 4.717826 6.437464 1.305063 8.894104 5.991319 17 C 6.038617 8.044457 2.306736 7.760533 7.354311 18 C 5.252824 7.378637 1.378670 6.862468 6.560363 19 C 8.261198 10.413653 6.486659 1.163213 9.127003 20 C 5.643470 7.883075 2.462904 5.393122 6.869668 21 C 6.555445 8.807165 3.732664 4.832392 7.736387 22 C 7.280709 9.532504 4.877861 3.510305 8.355134 23 C 7.207129 9.422940 5.089863 2.592214 8.191070 24 C 6.385440 8.562406 4.252118 3.510837 7.373139 25 C 5.552339 7.754937 2.871216 4.833496 6.672434 26 C 4.023529 4.382582 4.427011 11.345336 4.659439 27 C 4.397588 4.502670 5.181882 11.508989 4.787747 28 C 5.483286 5.080317 6.531366 12.821912 5.635129 29 C 6.175898 5.530416 7.208053 13.915184 6.306066 30 C 5.916262 5.428606 6.690524 13.790188 6.208625 31 C 4.909046 4.873734 5.365996 12.571946 5.434546 32 H 2.101061 2.151172 6.370644 9.683537 1.081944 33 H 3.232408 2.149318 6.169874 12.299684 3.147119 34 H 3.262188 5.057371 1.907183 8.163211 4.410028 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908767 8.932609 3.350793 7.717429 8.207887 37 H 6.922251 9.125082 4.073561 5.635898 8.125653 38 H 8.110518 10.341347 5.835954 3.493214 9.152428 39 H 6.645835 8.713584 4.891956 3.494514 7.515442 40 H 5.142808 7.242409 2.525488 5.647371 6.241253 41 H 4.189022 4.576912 4.923685 10.699237 4.595905 42 H 7.123783 6.257283 8.281066 14.916149 7.131746 43 H 6.713196 6.094342 7.452678 14.704718 6.975841 44 H 3.262784 3.955138 4.085947 10.978858 4.118085 45 H 2.525231 4.187279 2.767061 9.223660 3.752608 46 H 5.647847 6.985368 2.990127 9.638223 6.683620 47 H 6.642789 7.932568 3.470419 10.546435 7.752839 48 H 6.086696 6.954835 4.179222 11.326931 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392943 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901108 3.918874 2.564170 1.534455 0.000000 16 C 5.454546 2.969533 2.522579 1.504342 2.481248 17 C 7.214559 4.789580 4.817719 3.915581 4.672527 18 C 6.681096 4.387807 4.270114 3.670763 4.346681 19 C 10.394353 8.972012 8.927985 8.919927 9.263371 20 C 7.400310 5.369021 5.282777 4.933533 5.478281 21 C 8.386949 6.411929 6.528327 6.146301 6.769048 22 C 9.269091 7.492034 7.594907 7.344598 7.885183 23 C 9.275464 7.683386 7.628970 7.543357 7.934267 24 C 8.393156 6.839656 6.597854 6.599027 6.872947 25 C 7.414662 5.641165 5.342643 5.237055 5.562514 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622773 3.664301 28 C 4.416430 4.729812 3.809707 4.770106 4.655263 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372074 4.400201 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127944 3.614912 32 H 3.132223 4.460789 5.220234 6.637702 7.643415 33 H 1.081055 2.858694 3.601512 4.874298 5.925429 34 H 4.414283 2.665911 1.923666 2.470373 3.065773 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131701 5.747499 5.877011 4.951737 5.671649 37 H 8.625828 6.565005 6.820702 6.312899 7.046759 38 H 10.104203 8.352804 8.556467 8.275311 8.863552 39 H 8.646029 7.296799 6.938970 7.074717 7.214832 40 H 6.869243 5.155094 4.626996 4.613637 4.791269 41 H 4.047365 3.828738 2.726233 3.862666 3.817593 42 H 5.547984 6.138420 5.438442 6.176502 6.056705 43 H 5.013398 5.081065 4.701136 5.099707 5.346492 44 H 2.717142 1.091095 2.189656 2.811257 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179014 46 H 6.091389 4.227343 2.788595 2.170439 1.092467 47 H 6.849721 4.710555 3.515003 2.171265 1.092978 48 H 5.882953 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740328 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028524 2.502843 3.717697 1.403233 22 C 5.979264 4.406285 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800909 24 C 5.545477 4.944588 3.764672 2.452417 2.425327 25 C 4.161933 3.764124 2.486913 3.718368 1.402650 26 C 3.865292 6.247910 5.756128 10.290407 6.763001 27 C 4.872032 7.236119 6.550270 10.519515 7.365487 28 C 6.126820 8.529474 7.903283 11.853597 8.745242 29 C 6.579276 8.992568 8.553383 12.907191 9.546559 30 C 5.875451 8.224463 7.967939 12.730872 9.097430 31 C 4.534347 6.862834 6.616154 11.491680 7.770012 32 H 6.777546 7.956503 7.074022 8.928385 7.173679 33 H 5.731544 7.623362 7.225608 11.307108 8.092885 34 H 2.423350 4.173126 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607634 2.940742 37 H 4.829015 2.741426 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883553 4.634032 2.675958 3.408618 40 H 3.784483 4.035289 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059198 9.629630 13.924168 10.616585 43 H 6.521826 8.787501 8.671946 13.627231 9.876280 44 H 3.379890 5.139706 5.008911 9.885332 6.130774 45 H 2.556638 3.927257 3.540254 8.132811 4.485818 46 H 2.766988 4.796134 4.187586 8.573788 5.083943 47 H 2.690420 4.482086 4.395356 9.435873 5.582052 48 H 3.436362 5.706843 5.403191 10.241520 6.526177 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790669 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036408 9.077353 9.031112 7.922380 6.712229 27 C 8.698129 9.605313 9.359043 8.136718 7.052720 28 C 10.081378 10.988532 10.717451 9.472940 8.413576 29 C 10.846747 11.853580 11.708558 10.518352 9.377553 30 C 10.332338 11.439327 11.457319 10.361666 9.131631 31 C 8.978990 10.109984 10.189789 9.146819 7.884945 32 H 7.949506 8.401468 8.133934 7.370423 6.859877 33 H 9.105810 10.072986 10.137818 9.239427 8.180831 34 H 5.103140 5.998770 5.846267 4.729807 3.535607 35 H 6.804426 8.074368 8.403189 7.546268 6.171282 36 H 2.932179 4.252793 5.275714 5.289013 4.291976 37 H 1.085009 2.132897 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247591 9.040145 8.662781 7.388689 6.406017 42 H 11.923811 12.919539 12.745441 11.534527 10.415725 43 H 11.065150 12.224337 12.325074 11.274971 10.012219 44 H 7.095293 8.254020 8.567306 7.791094 6.554725 45 H 5.426198 6.526819 6.825711 6.107280 4.917446 46 H 6.440689 7.428283 7.307531 6.150631 4.920057 47 H 6.779484 7.936282 8.091814 7.127139 5.814781 48 H 7.831951 8.934990 8.935010 7.822218 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627578 5.616183 6.435988 7.197658 7.207277 33 H 3.174593 3.708350 4.122234 4.110012 3.623804 34 H 3.195848 3.611658 4.996594 5.879349 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302185 8.312431 9.600722 10.033393 9.220723 37 H 8.340742 9.143884 10.514508 11.166457 10.527558 38 H 10.055686 10.629314 12.014900 12.850684 12.390322 39 H 8.144512 8.173817 9.455319 10.592906 10.578224 40 H 5.893322 6.117154 7.455007 8.467665 8.313669 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937861 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653408 4.731917 5.436426 5.219753 47 H 4.007319 4.726404 5.637005 5.956926 5.402372 48 H 2.666398 3.192201 3.926323 4.232109 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471515 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041083 4.991163 0.000000 35 H 2.835414 7.123696 4.775367 3.474569 0.000000 36 H 7.861001 8.761242 8.544471 5.215894 5.207856 37 H 9.150481 8.404917 9.278535 5.631499 6.818176 38 H 11.044742 9.156588 10.911071 7.022261 8.942666 39 H 9.441043 7.424318 9.518266 5.019072 8.084058 40 H 7.126725 6.495439 7.597775 2.752017 5.630490 41 H 3.369655 5.280530 4.270735 3.172617 4.523839 42 H 3.390749 7.978836 4.877093 6.933497 6.066689 43 H 2.136509 7.995363 4.120217 6.556890 4.579169 44 H 2.813192 5.156272 2.673736 3.644924 2.556440 45 H 4.109455 4.603097 3.785200 2.558546 3.022968 46 H 4.246876 7.426929 6.270670 2.645815 3.063032 47 H 4.426061 8.601737 6.839894 3.874003 2.512153 48 H 3.062200 7.887416 5.749549 3.741667 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712186 2.456493 0.000000 39 H 6.302950 4.960194 4.306954 0.000000 40 H 4.764195 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804062 10.085871 7.324182 5.425689 42 H 11.096142 12.249505 13.922027 11.567467 9.485494 43 H 9.734765 11.177415 13.144245 11.543539 9.235658 44 H 6.030606 7.107281 9.061313 8.306201 6.113422 45 H 4.832632 5.528827 7.345114 6.678470 4.606619 46 H 5.807051 6.876294 8.453194 6.377336 4.041535 47 H 5.372192 6.964989 8.864979 7.545828 5.158494 48 H 6.702988 8.111925 9.924021 8.087225 5.702677 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538671 0.000000 45 H 4.566521 7.201936 6.089804 1.771796 0.000000 46 H 3.494505 6.390532 6.054295 4.766688 4.410545 47 H 4.896097 6.869957 5.981328 4.904942 4.824720 48 H 3.557342 5.128176 4.538680 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662528475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000029 -0.000011 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3526. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2280 2148. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000020 0.000000744 0.000000242 2 9 0.000000282 0.000001113 0.000000695 3 9 -0.000000478 0.000000351 -0.000000114 4 8 -0.000000158 -0.000000051 -0.000000098 5 7 0.000000553 0.000000019 0.000000221 6 7 0.000001033 -0.000000789 0.000000278 7 7 0.000000807 -0.000000594 0.000000484 8 7 -0.000000293 0.000000084 -0.000000112 9 7 -0.000000413 -0.000002052 -0.000001155 10 6 0.000000960 -0.000000678 0.000000170 11 6 0.000001230 0.000000023 0.000000374 12 6 0.000000310 0.000000024 0.000000429 13 6 0.000000063 0.000000331 0.000000083 14 6 -0.000000224 0.000000725 0.000000229 15 6 -0.000000583 0.000000776 -0.000000027 16 6 -0.000000013 0.000000492 -0.000000006 17 6 -0.000000023 0.000000257 0.000000152 18 6 -0.000000165 -0.000000072 0.000000004 19 6 -0.000000330 -0.000001772 -0.000000942 20 6 -0.000000194 -0.000000506 -0.000000186 21 6 -0.000000013 -0.000000615 -0.000000364 22 6 -0.000000057 -0.000001046 -0.000000531 23 6 -0.000000413 -0.000001235 -0.000000785 24 6 -0.000000447 -0.000001167 -0.000000806 25 6 -0.000000398 -0.000000780 -0.000000524 26 6 -0.000000043 0.000000556 0.000000258 27 6 -0.000000221 0.000000372 -0.000000022 28 6 -0.000000216 0.000000471 0.000000154 29 6 -0.000000150 0.000000926 0.000000316 30 6 0.000000095 0.000001113 0.000000438 31 6 0.000000178 0.000000877 0.000000557 32 1 0.000000985 -0.000001149 0.000000086 33 1 0.000000916 0.000000135 0.000000671 34 1 -0.000000161 -0.000000146 -0.000000160 35 1 -0.000000054 0.000000916 0.000000393 36 1 0.000000083 0.000000281 0.000000151 37 1 0.000000148 -0.000000409 -0.000000131 38 1 0.000000056 -0.000001154 -0.000000501 39 1 -0.000000632 -0.000001369 -0.000000942 40 1 -0.000000545 -0.000000617 -0.000000613 41 1 -0.000000325 0.000000050 -0.000000206 42 1 -0.000000160 0.000001039 0.000000365 43 1 0.000000190 0.000001392 0.000000737 44 1 0.000000646 0.000000488 0.000000524 45 1 0.000000536 0.000000046 0.000000408 46 1 -0.000000832 0.000000536 -0.000000249 47 1 -0.000000812 0.000001053 0.000000003 48 1 -0.000000696 0.000001010 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000613 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 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= -2.36D-11 DEPred=-2.68D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.10646133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063650D-03 Quartic linear search produced a step of -0.25519. Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 -0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 -0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 -0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 -0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 -0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 -0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 0.00000 2.95952 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 -0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 -0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 -0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 0.00000 2.05037 R37 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 -0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 -0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 -0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 0.00000 2.11220 A5 2.25726 -0.00000 -0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 -0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 -0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 -0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 -0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 -0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 0.00000 1.85909 A18 1.92890 -0.00000 -0.00000 0.00000 -0.00000 1.92890 A19 1.91187 -0.00000 0.00000 -0.00000 0.00000 1.91187 A20 1.89469 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 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.157345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979476 6.699245 2 9 0 -1.993320 10.817167 2.790035 3 9 0 2.391328 9.345237 -0.041480 4 8 0 1.083779 8.428252 4.480557 5 7 0 1.110906 11.214540 5.090711 6 7 0 2.125522 10.941218 5.939067 7 7 0 2.681291 12.651139 4.565565 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766285 4.199792 11.972320 10 6 0 3.039744 11.827493 5.584281 11 6 0 1.459778 12.231644 4.281602 12 6 0 -0.109699 10.439043 5.114161 13 6 0 -0.053195 9.196323 4.182568 14 6 0 -1.352529 8.344516 4.379679 15 6 0 -1.369749 7.119391 3.455923 16 6 0 -1.475308 7.895682 5.810244 17 6 0 -2.183646 7.277667 8.054301 18 6 0 -0.864029 7.030406 7.772168 19 6 0 2.981168 4.681843 11.262192 20 6 0 0.123641 6.433674 8.681928 21 6 0 -0.110586 6.362873 10.063662 22 6 0 0.820020 5.787021 10.912853 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265931 5.345710 9.012289 25 6 0 1.325506 5.920969 8.171948 26 6 0 0.071824 9.645958 2.730732 27 6 0 1.188353 9.284800 1.974627 28 6 0 1.303021 9.709454 0.659608 29 6 0 0.339169 10.493152 0.044163 30 6 0 -0.779369 10.860556 0.785694 31 6 0 -0.891916 10.436116 2.099969 32 1 0 3.997285 11.884477 6.084752 33 1 0 0.801817 12.632150 3.523075 34 1 0 0.898478 7.980579 5.330078 35 1 0 -2.210878 8.979445 4.143990 36 1 0 -2.733841 7.070027 8.960875 37 1 0 -1.020689 6.776240 10.485664 38 1 0 0.630828 5.739728 11.979818 39 1 0 3.190898 4.948710 8.607847 40 1 0 1.514016 5.969843 7.105390 41 1 0 1.960987 8.672032 2.421733 42 1 0 0.462290 10.806134 -0.986516 43 1 0 -1.565894 11.471804 0.357049 44 1 0 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6.346400 9.526117 4.977104 5.927555 18 C 2.543225 6.358971 8.775470 4.072177 5.347668 19 C 8.188864 11.582970 12.242065 7.976606 9.179389 20 C 3.982864 7.642705 9.471930 4.748866 6.060380 21 C 4.699270 8.734477 10.829034 6.071521 7.054145 22 C 6.073826 9.959790 11.624427 6.958455 7.964917 23 C 6.764675 10.225737 11.204118 6.763246 8.012182 24 C 6.297187 9.316357 9.898620 5.606794 7.152344 25 C 4.981854 7.997022 8.962254 4.468922 6.128782 26 C 5.267967 2.374883 3.627077 2.359820 3.018219 27 C 6.424968 3.624374 2.348508 2.650339 3.666044 28 C 7.595402 4.078187 1.344839 4.035987 4.683681 29 C 7.844067 3.617362 2.352956 4.949732 5.155932 30 C 6.931795 2.343703 3.610226 4.799942 4.715042 31 C 5.611424 1.354431 4.068847 3.688101 3.682632 32 H 8.006668 6.919658 6.823310 4.796609 3.125399 33 H 6.777017 3.412375 5.102587 4.320768 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249757 35 H 2.845820 2.292978 6.231554 3.357358 4.114143 36 H 2.448617 7.257320 10.605958 6.040881 6.851075 37 H 4.423456 8.746303 11.360562 6.574134 7.303952 38 H 6.770108 10.822138 12.673226 7.979489 8.812708 39 H 7.122450 9.755094 9.735482 5.794971 7.480457 40 H 4.926405 7.377008 7.952403 3.621964 5.632785 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125373 43 H 7.374188 2.555516 4.510069 5.769515 5.444172 44 H 4.150766 2.316428 6.159326 3.361936 2.072205 45 H 3.497293 3.846043 6.772765 2.721192 2.044554 46 H 4.208515 4.651706 5.471312 2.630700 5.189938 47 H 3.463534 4.388895 6.572888 3.945793 5.962632 48 H 4.611345 3.467516 4.882064 3.365636 5.263490 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452532 6.445848 0.000000 9 N 9.194513 11.289929 7.632506 0.000000 10 C 1.321801 1.358184 5.749619 9.975807 0.000000 11 C 2.203544 1.322387 5.676590 11.356838 2.087248 12 C 2.434925 3.603325 3.376465 10.049172 3.473873 13 C 3.297993 4.422652 2.970481 10.011692 4.295826 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743630 6.945679 3.172183 10.364937 6.792625 16 C 4.717824 6.437462 1.305062 8.894103 5.991318 17 C 6.038606 8.044445 2.306736 7.760533 7.354299 18 C 5.252820 7.378633 1.378670 6.862468 6.560360 19 C 8.261208 10.413665 6.486659 1.163213 9.127016 20 C 5.643471 7.883076 2.462904 5.393122 6.869669 21 C 6.555434 8.807153 3.732664 4.832392 7.736375 22 C 7.280702 9.532497 4.877860 3.510305 8.355126 23 C 7.207137 9.422948 5.089863 2.592214 8.191079 24 C 6.385462 8.562428 4.252119 3.510837 7.373163 25 C 5.552359 7.754956 2.871217 4.833496 6.672455 26 C 4.023529 4.382584 4.427013 11.345339 4.659440 27 C 4.397589 4.502672 5.181884 11.508992 4.787749 28 C 5.483287 5.080318 6.531368 12.821915 5.635131 29 C 6.175898 5.530418 7.208055 13.915188 6.306067 30 C 5.916262 5.428608 6.690524 13.790191 6.208626 31 C 4.909046 4.873735 5.365997 12.571948 5.434548 32 H 2.101061 2.151171 6.370649 9.683554 1.081944 33 H 3.232408 2.149318 6.169877 12.299694 3.147119 34 H 3.262190 5.057374 1.907184 8.163213 4.410032 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908752 8.932593 3.350793 7.717428 8.207871 37 H 6.922227 9.125057 4.073560 5.635898 8.125627 38 H 8.110504 10.341332 5.835953 3.493214 9.152412 39 H 6.645868 8.713619 4.891957 3.494514 7.515481 40 H 5.142841 7.242441 2.525488 5.647372 6.241288 41 H 4.189023 4.576914 4.923687 10.699241 4.595907 42 H 7.123784 6.257285 8.281067 14.916152 7.131748 43 H 6.713196 6.094343 7.452678 14.704721 6.975842 44 H 3.262784 3.955137 4.085950 10.978865 4.118085 45 H 2.525231 4.187279 2.767063 9.223667 3.752608 46 H 5.647849 6.985371 2.990124 9.638217 6.683623 47 H 6.642789 7.932570 3.470415 10.546428 7.752841 48 H 6.086698 6.954838 4.179220 11.326926 6.993689 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554159 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564171 1.534455 0.000000 16 C 5.454544 2.969530 2.522578 1.504342 2.481249 17 C 7.214547 4.789571 4.817715 3.915581 4.672532 18 C 6.681093 4.387804 4.270114 3.670763 4.346681 19 C 10.394362 8.972018 8.927987 8.919927 9.263366 20 C 7.400310 5.369022 5.282778 4.933533 5.478280 21 C 8.386939 6.411921 6.528323 6.146300 6.769049 22 C 9.269085 7.492030 7.594904 7.344597 7.885182 23 C 9.275471 7.683390 7.628972 7.543356 7.934263 24 C 8.393175 6.839668 6.597861 6.599028 6.872941 25 C 7.414678 5.641177 5.342650 5.237056 5.562509 26 C 3.319245 2.518466 1.525002 2.538023 2.997928 27 C 3.752292 3.588020 2.534615 3.622774 3.664303 28 C 4.416430 4.729811 3.809707 4.770107 4.655265 29 C 4.715295 5.090117 4.354551 5.125932 5.093405 30 C 4.372074 4.400200 3.851722 4.424443 4.634111 31 C 3.676126 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637703 7.643418 33 H 1.081055 2.858694 3.601512 4.874298 5.925430 34 H 4.414285 2.665912 1.923667 2.470373 3.065772 35 H 4.906063 2.736168 2.168898 1.093365 2.154236 36 H 8.131687 5.747487 5.877007 4.951738 5.671656 37 H 8.625807 6.564989 6.820694 6.312897 7.046762 38 H 10.104191 8.352796 8.556462 8.275309 8.863553 39 H 8.646057 7.296817 6.938980 7.074718 7.214824 40 H 6.869270 5.155113 4.627009 4.613638 4.791260 41 H 4.047365 3.828738 2.726234 3.862668 3.817596 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013398 5.081065 4.701136 5.099707 5.346494 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299509 1.091278 2.177370 2.732911 4.179013 46 H 6.091390 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710554 3.515003 2.171265 1.092978 48 H 5.882955 4.241238 2.831576 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161933 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756128 10.290410 6.763002 27 C 4.872032 7.236118 6.550270 10.519518 7.365489 28 C 6.126820 8.529473 7.903284 11.853600 8.745244 29 C 6.579276 8.992567 8.553383 12.907194 9.546560 30 C 5.875451 8.224460 7.967938 12.730874 9.097430 31 C 4.534346 6.862830 6.616152 11.491682 7.770012 32 H 6.777545 7.956490 7.074019 8.928400 7.173681 33 H 5.731542 7.623352 7.225605 11.307116 8.092885 34 H 2.423350 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940741 37 H 4.829014 2.741428 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784483 4.035287 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897545 42 H 7.643361 10.059197 9.629631 13.924171 10.616587 43 H 6.521825 8.787497 8.671945 13.627234 9.876280 44 H 3.379888 5.139696 5.008908 9.885338 6.130774 45 H 2.556635 3.927244 3.540249 8.132817 4.485818 46 H 2.766989 4.796140 4.187587 8.573783 5.083942 47 H 2.690421 4.482093 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403192 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036404 9.077351 9.031114 7.922386 6.712235 27 C 8.698126 9.605311 9.359045 8.136725 7.052727 28 C 10.081375 10.988529 10.717453 9.472947 8.413582 29 C 10.846744 11.853578 11.708560 10.518358 9.377559 30 C 10.332334 11.439325 11.457321 10.361672 9.131636 31 C 8.978987 10.109981 10.189791 9.146824 7.884950 32 H 7.949494 8.401460 8.133945 7.370451 6.859900 33 H 9.105800 10.072980 10.137824 9.239443 8.180845 34 H 5.103137 5.998768 5.846268 4.729814 3.535615 35 H 6.804425 8.074368 8.403189 7.546269 6.171283 36 H 2.932180 4.252793 5.275713 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040144 8.662784 7.388697 6.406025 42 H 11.923808 12.919537 12.745443 11.534533 10.415731 43 H 11.065146 12.224334 12.325075 11.274977 10.012224 44 H 7.095286 8.254017 8.567311 7.791106 6.554735 45 H 5.426190 6.526815 6.825715 6.107293 4.917458 46 H 6.440691 7.428282 7.307526 6.150623 4.920050 47 H 6.779486 7.936282 8.091809 7.127128 5.814771 48 H 7.831952 8.934990 8.935007 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627580 5.616186 6.435990 7.197660 7.207278 33 H 3.174593 3.708350 4.122233 4.110011 3.623804 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312430 9.600721 10.033391 9.220719 37 H 8.340734 9.143877 10.514501 11.166450 10.527550 38 H 10.055681 10.629309 12.014895 12.850680 12.390317 39 H 8.144522 8.173828 9.455330 10.592917 10.578234 40 H 5.893333 6.117166 7.455019 8.467675 8.313679 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997075 4.937859 4.995761 4.060093 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324182 3.653411 4.731920 5.436428 5.219755 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192204 3.926327 4.232112 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471517 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041087 4.991164 0.000000 35 H 2.835414 7.123697 4.775366 3.474569 0.000000 36 H 7.860997 8.761225 8.544458 5.215892 5.207855 37 H 9.150473 8.404890 9.278516 5.631492 6.818174 38 H 11.044737 9.156570 10.911059 7.022257 8.942665 39 H 9.441052 7.424361 9.518291 5.019082 8.084060 40 H 7.126734 6.495477 7.597798 2.752032 5.630491 41 H 3.369655 5.280533 4.270734 3.172618 4.523840 42 H 3.390749 7.978838 4.877093 6.933497 6.066689 43 H 2.136509 7.995364 4.120217 6.556890 4.579168 44 H 2.813191 5.156271 2.673736 3.644925 2.556439 45 H 4.109454 4.603097 3.785200 2.558548 3.022967 46 H 4.246877 7.426933 6.270671 2.645813 3.063032 47 H 4.426061 8.601739 6.839894 3.874001 2.512153 48 H 3.062201 7.887419 5.749550 3.741666 2.475642 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712188 2.456494 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804056 10.085867 7.324194 5.425703 42 H 11.096141 12.249498 13.922022 11.567477 9.485504 43 H 9.734761 11.177407 13.144241 11.543548 9.235666 44 H 6.030594 7.107266 9.061305 8.306218 6.113439 45 H 4.832618 5.528809 7.345105 6.678490 4.606639 46 H 5.807059 6.876298 8.453196 6.377326 4.041524 47 H 5.372202 6.964996 8.864982 7.545813 5.158478 48 H 6.702993 8.111927 9.924021 8.087218 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482340 5.996183 4.538669 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494509 6.390535 6.054296 4.766688 4.410544 47 H 4.896100 6.869960 5.981329 4.904942 4.824719 48 H 3.557345 5.128179 4.538682 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662117799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000748 0.000000361 2 9 0.000000308 0.000001115 0.000000672 3 9 -0.000000457 0.000000331 -0.000000119 4 8 -0.000000159 -0.000000027 -0.000000134 5 7 0.000000701 -0.000000298 0.000000387 6 7 0.000000722 -0.000000597 0.000000118 7 7 0.000001150 -0.000000542 0.000000460 8 7 -0.000000153 0.000000120 -0.000000117 9 7 -0.000000407 -0.000002062 -0.000001150 10 6 0.000000948 -0.000000720 0.000000141 11 6 0.000000884 -0.000000081 0.000000532 12 6 0.000000528 0.000000248 0.000000399 13 6 0.000000048 0.000000301 0.000000207 14 6 -0.000000215 0.000000642 0.000000178 15 6 -0.000000641 0.000000840 -0.000000011 16 6 -0.000000115 0.000000450 0.000000161 17 6 -0.000000109 0.000000246 0.000000067 18 6 -0.000000159 -0.000000010 -0.000000135 19 6 -0.000000449 -0.000001671 -0.000001054 20 6 -0.000000171 -0.000000507 -0.000000316 21 6 -0.000000025 -0.000000579 -0.000000250 22 6 -0.000000023 -0.000001102 -0.000000529 23 6 -0.000000276 -0.000001319 -0.000000714 24 6 -0.000000452 -0.000001140 -0.000000703 25 6 -0.000000387 -0.000000820 -0.000000597 26 6 -0.000000026 0.000000536 0.000000238 27 6 -0.000000199 0.000000333 0.000000012 28 6 -0.000000275 0.000000545 0.000000055 29 6 -0.000000124 0.000000901 0.000000344 30 6 0.000000089 0.000001092 0.000000536 31 6 0.000000117 0.000000922 0.000000429 32 1 0.000001023 -0.000001155 0.000000098 33 1 0.000000898 0.000000199 0.000000594 34 1 -0.000000182 -0.000000162 -0.000000146 35 1 -0.000000050 0.000000922 0.000000382 36 1 0.000000031 0.000000270 0.000000131 37 1 0.000000136 -0.000000446 -0.000000127 38 1 0.000000022 -0.000001168 -0.000000512 39 1 -0.000000632 -0.000001331 -0.000000955 40 1 -0.000000524 -0.000000596 -0.000000571 41 1 -0.000000337 0.000000037 -0.000000171 42 1 -0.000000159 0.000001037 0.000000370 43 1 0.000000200 0.000001390 0.000000736 44 1 0.000000633 0.000000440 0.000000580 45 1 0.000000549 0.000000095 0.000000336 46 1 -0.000000796 0.000000531 -0.000000225 47 1 -0.000000796 0.000001044 -0.000000017 48 1 -0.000000689 0.000000995 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000021 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -1.68D-11 DEPred=-1.16D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.61459528D-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= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 -0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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-1.08109 D48 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 0.00000 0.00000 0.00000 0.00000 2.36271 D64 -0.80737 0.00000 0.00000 0.00000 0.00000 -0.80737 D65 -1.76927 -0.00000 0.00000 0.00000 0.00000 -1.76926 D66 1.34384 -0.00000 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-0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.331093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979467 6.699241 2 9 0 -1.993318 10.817169 2.790037 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083780 8.428249 4.480557 5 7 0 1.110904 11.214541 5.090711 6 7 0 2.125530 10.941215 5.939054 7 7 0 2.681279 12.651152 4.565564 8 7 0 -0.489327 7.380103 6.492308 9 7 0 3.766283 4.199795 11.972323 10 6 0 3.039744 11.827497 5.584269 11 6 0 1.459765 12.231655 4.281608 12 6 0 -0.109698 10.439041 5.114164 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369746 7.119390 3.455921 16 6 0 -1.475308 7.895678 5.810243 17 6 0 -2.183649 7.277657 8.054297 18 6 0 -0.864030 7.030402 7.772166 19 6 0 2.981166 4.681845 11.262194 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110578 6.362891 10.063664 22 6 0 0.820028 5.787041 10.912855 23 6 0 2.016333 5.273700 10.389927 24 6 0 2.265921 5.345690 9.012287 25 6 0 1.325496 5.920947 8.171945 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188356 9.284801 1.974630 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493155 0.044166 30 6 0 -0.779366 10.860559 0.785696 31 6 0 -0.891913 10.436118 2.099971 32 1 0 3.997290 11.884480 6.084732 33 1 0 0.801795 12.632166 3.523092 34 1 0 0.898479 7.980576 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070012 8.960870 37 1 0 -1.020673 6.776275 10.485666 38 1 0 0.630843 5.739764 11.979823 39 1 0 3.190881 4.948675 8.607845 40 1 0 1.513999 5.969807 7.105385 41 1 0 1.960989 8.672032 2.421735 42 1 0 0.462295 10.806138 -0.986513 43 1 0 -1.565890 11.471808 0.357052 44 1 0 -0.941704 11.087867 4.836173 45 1 0 -0.251742 10.115177 6.146551 46 1 0 -0.490045 6.497025 3.635559 47 1 0 -2.265124 6.519465 3.637550 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447017 3.884225 5.610092 2.852446 0.000000 6 N 5.938707 5.186194 6.195526 3.086657 1.350503 7 N 7.633029 5.326148 5.677847 4.515765 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699489 13.141441 9.011226 10.179110 10 C 7.218950 5.844674 6.183127 4.074170 2.083204 11 C 6.596125 4.018624 5.280935 3.827119 1.345686 12 C 4.088701 3.015390 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848522 15 C 3.715538 3.808649 5.597491 2.963575 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358970 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242064 7.976604 9.179390 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734469 10.829027 6.071513 7.054133 22 C 6.073827 9.959783 11.624421 6.958448 7.964906 23 C 6.764675 10.225736 11.204117 6.763245 8.012183 24 C 6.297186 9.316362 9.898625 5.606800 7.152359 25 C 4.981853 7.997027 8.962259 4.468930 6.128800 26 C 5.267968 2.374883 3.627077 2.359820 3.018215 27 C 6.424969 3.624374 2.348508 2.650338 3.666041 28 C 7.595402 4.078187 1.344839 4.035987 4.683677 29 C 7.844068 3.617362 2.352956 4.949732 5.155927 30 C 6.931797 2.343703 3.610226 4.799942 4.715037 31 C 5.611426 1.354431 4.068847 3.688101 3.682627 32 H 8.006681 6.919649 6.823289 4.796608 3.125399 33 H 6.777014 3.412366 5.102613 4.320784 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448618 7.257323 10.605958 6.040882 6.851083 37 H 4.423457 8.746289 11.360550 6.574121 7.303928 38 H 6.770109 10.822127 12.673217 7.979479 8.812690 39 H 7.122449 9.755102 9.735493 5.794982 7.480482 40 H 4.926403 7.377020 7.952415 3.621981 5.632818 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125368 43 H 7.374189 2.555516 4.510069 5.769515 5.444166 44 H 4.150766 2.316429 6.159330 3.361936 2.072205 45 H 3.497301 3.846046 6.772764 2.721191 2.044555 46 H 4.208512 4.651708 5.471312 2.630698 5.189939 47 H 3.463532 4.388896 6.572886 3.945792 5.962632 48 H 4.611344 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445854 0.000000 9 N 9.194517 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749625 9.975817 0.000000 11 C 2.203544 1.322387 5.676593 11.356844 2.087248 12 C 2.434926 3.603324 3.376462 10.049167 3.473873 13 C 3.297988 4.422655 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743626 6.945682 3.172184 10.364938 6.792624 16 C 4.717829 6.437466 1.305063 8.894103 5.991323 17 C 6.038620 8.044453 2.306737 7.760532 7.354313 18 C 5.252830 7.378640 1.378670 6.862467 6.560370 19 C 8.261213 10.413675 6.486658 1.163213 9.127026 20 C 5.643479 7.883084 2.462904 5.393121 6.869680 21 C 6.555427 8.807144 3.732661 4.832392 7.736370 22 C 7.280696 9.532490 4.877858 3.510305 8.355123 23 C 7.207143 9.422958 5.089863 2.592214 8.191090 24 C 6.385481 8.562455 4.252120 3.510837 7.373190 25 C 5.552382 7.754984 2.871219 4.833496 6.672484 26 C 4.023519 4.382583 4.427012 11.345337 4.659432 27 C 4.397575 4.502674 5.181883 11.508991 4.787738 28 C 5.483271 5.080317 6.531367 12.821913 5.635117 29 C 6.175883 5.530411 7.208054 13.915186 6.306052 30 C 5.916250 5.428599 6.690524 13.790189 6.208613 31 C 4.909037 4.873728 5.365996 12.571946 5.434537 32 H 2.101061 2.151171 6.370656 9.683567 1.081944 33 H 3.232408 2.149318 6.169878 12.299698 3.147119 34 H 3.262190 5.057384 1.907183 8.163211 4.410037 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908769 8.932603 3.350793 7.717426 8.207887 37 H 6.922210 9.125033 4.073555 5.635898 8.125609 38 H 8.110491 10.341315 5.835950 3.493214 9.152398 39 H 6.645897 8.713660 4.891960 3.494513 7.515520 40 H 5.142878 7.242486 2.525494 5.647372 6.241332 41 H 4.189009 4.576922 4.923686 10.699239 4.595900 42 H 7.123768 6.257278 8.281066 14.916150 7.131732 43 H 6.713186 6.094331 7.452677 14.704719 6.975829 44 H 3.262786 3.955135 4.085944 10.978858 4.118085 45 H 2.525235 4.187278 2.767060 9.223659 3.752610 46 H 5.647844 6.985376 2.990124 9.638217 6.683623 47 H 6.642788 7.932572 3.470417 10.546430 7.752841 48 H 6.086690 6.954838 4.179220 11.326926 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392949 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969530 2.522578 1.504342 2.481249 17 C 7.214551 4.789572 4.817716 3.915581 4.672531 18 C 6.681096 4.387802 4.270113 3.670762 4.346681 19 C 10.394368 8.972013 8.927985 8.919926 9.263366 20 C 7.400314 5.369019 5.282776 4.933532 5.478280 21 C 8.386926 6.411907 6.528315 6.146297 6.769052 22 C 9.269075 7.492017 7.594897 7.344595 7.885184 23 C 9.275476 7.683386 7.628970 7.543356 7.934263 24 C 8.393196 6.839675 6.597866 6.599030 6.872939 25 C 7.414701 5.641186 5.342657 5.237058 5.562506 26 C 3.319248 2.518466 1.525002 2.538023 2.997929 27 C 3.752301 3.588020 2.534615 3.622774 3.664303 28 C 4.416437 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372071 4.400201 3.851722 4.424443 4.634112 31 C 3.676123 3.114037 2.564714 3.127944 3.614914 32 H 3.132222 4.460789 5.220233 6.637704 7.643415 33 H 1.081055 2.858693 3.601520 4.874300 5.925436 34 H 4.414295 2.665912 1.923667 2.470373 3.065771 35 H 4.906061 2.736169 2.168899 1.093365 2.154236 36 H 8.131691 5.747490 5.877008 4.951738 5.671654 37 H 8.625780 6.564965 6.820679 6.312891 7.046765 38 H 10.104171 8.352776 8.556451 8.275306 8.863556 39 H 8.646090 7.296831 6.938990 7.074721 7.214821 40 H 6.869309 5.155134 4.627023 4.613642 4.791254 41 H 4.047378 3.828738 2.726233 3.862667 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013392 5.081065 4.701136 5.099707 5.346495 44 H 2.717139 1.091095 2.189655 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732914 4.179014 46 H 6.091397 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882958 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944584 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853598 8.745243 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777552 7.956507 7.074032 8.928414 7.173695 33 H 5.731542 7.623350 7.225605 11.307120 8.092886 34 H 2.423351 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940740 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675481 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035283 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269194 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379884 5.139694 5.008903 9.885331 6.130768 45 H 2.556637 3.927248 3.540248 8.132810 4.485814 46 H 2.766988 4.796137 4.187586 8.573782 5.083941 47 H 2.690421 4.482092 4.395358 9.435868 5.582052 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077343 9.031112 7.922391 6.712241 27 C 8.698119 9.605304 9.359044 8.136730 7.052733 28 C 10.081368 10.988523 10.717452 9.472952 8.413588 29 C 10.846737 11.853571 11.708559 10.518363 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131642 31 C 8.978979 10.109974 10.189789 9.146829 7.884956 32 H 7.949492 8.401460 8.133960 7.370482 6.859932 33 H 9.105785 10.072967 10.137827 9.239462 8.180865 34 H 5.103130 5.998762 5.846267 4.729819 3.535622 35 H 6.804422 8.074365 8.403189 7.546272 6.171285 36 H 2.932184 4.252796 5.275711 5.289006 4.291969 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247581 9.040138 8.662782 7.388702 6.406031 42 H 11.923801 12.919531 12.745442 11.534538 10.415736 43 H 11.065139 12.224327 12.325074 11.274981 10.012229 44 H 7.095268 8.254001 8.567304 7.791110 6.554741 45 H 5.426173 6.526799 6.825709 6.107297 4.917465 46 H 6.440693 7.428284 7.307526 6.150620 4.920046 47 H 6.779493 7.936289 8.091811 7.127126 5.814767 48 H 7.831953 8.934991 8.935006 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627570 5.616171 6.435971 7.197641 7.207262 33 H 3.174605 3.708371 4.122254 4.110026 3.623809 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340720 9.143865 10.514489 11.166437 10.527536 38 H 10.055670 10.629299 12.014885 12.850670 12.390307 39 H 8.144532 8.173839 9.455340 10.592926 10.578243 40 H 5.893347 6.117180 7.455031 8.467687 8.313691 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471505 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041091 4.991176 0.000000 35 H 2.835414 7.123697 4.775363 3.474570 0.000000 36 H 7.860999 8.761246 8.544456 5.215893 5.207856 37 H 9.150459 8.404875 9.278485 5.631480 6.818168 38 H 11.044727 9.156560 10.911037 7.022248 8.942661 39 H 9.441062 7.424405 9.518323 5.019092 8.084064 40 H 7.126747 6.495523 7.597835 2.752049 5.630496 41 H 3.369655 5.280520 4.270758 3.172617 4.523839 42 H 3.390749 7.978816 4.877107 6.933497 6.066688 43 H 2.136509 7.995348 4.120215 6.556890 4.579168 44 H 2.813193 5.156272 2.673729 3.644924 2.556438 45 H 4.109456 4.603099 3.785196 2.558546 3.022972 46 H 4.246879 7.426930 6.270682 2.645812 3.063032 47 H 4.426062 8.601739 6.839898 3.874001 2.512153 48 H 3.062202 7.887411 5.749558 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302942 4.960194 4.306954 0.000000 40 H 4.764184 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804044 10.085858 7.324205 5.425717 42 H 11.096142 12.249485 13.922012 11.567487 9.485515 43 H 9.734763 11.177394 13.144230 11.543557 9.235678 44 H 6.030593 7.107238 9.061283 8.306229 6.113456 45 H 4.832624 5.528783 7.345084 6.678500 4.606658 46 H 5.807055 6.876301 8.453199 6.377321 4.041515 47 H 5.372200 6.965006 8.864992 7.545807 5.158467 48 H 6.702992 8.111929 9.924023 8.087215 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566519 7.201936 6.089806 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904940 4.824722 48 H 3.557342 5.128179 4.538683 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660985074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 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 0.000000091 0.000000731 0.000000304 2 9 0.000000345 0.000001096 0.000000674 3 9 -0.000000440 0.000000336 -0.000000136 4 8 -0.000000157 -0.000000081 -0.000000059 5 7 0.000000706 -0.000000088 0.000000254 6 7 0.000000813 -0.000000595 0.000000296 7 7 0.000000988 -0.000000593 0.000000400 8 7 -0.000000180 0.000000057 -0.000000136 9 7 -0.000000367 -0.000002096 -0.000001111 10 6 0.000000972 -0.000000771 0.000000194 11 6 0.000000916 -0.000000038 0.000000430 12 6 0.000000463 0.000000124 0.000000377 13 6 0.000000004 0.000000316 0.000000105 14 6 -0.000000151 0.000000707 0.000000214 15 6 -0.000000653 0.000000810 -0.000000023 16 6 -0.000000252 0.000000471 0.000000042 17 6 -0.000000021 0.000000272 0.000000095 18 6 -0.000000138 -0.000000085 0.000000062 19 6 -0.000000516 -0.000001619 -0.000001111 20 6 -0.000000192 -0.000000464 -0.000000336 21 6 -0.000000017 -0.000000655 -0.000000300 22 6 -0.000000057 -0.000001060 -0.000000556 23 6 -0.000000230 -0.000001349 -0.000000700 24 6 -0.000000463 -0.000001153 -0.000000690 25 6 -0.000000405 -0.000000727 -0.000000545 26 6 0.000000003 0.000000538 0.000000164 27 6 -0.000000276 0.000000357 0.000000060 28 6 -0.000000255 0.000000499 0.000000121 29 6 -0.000000101 0.000000908 0.000000286 30 6 0.000000038 0.000001108 0.000000552 31 6 0.000000139 0.000000868 0.000000548 32 1 0.000001025 -0.000001149 0.000000114 33 1 0.000000944 0.000000175 0.000000653 34 1 -0.000000157 -0.000000114 -0.000000191 35 1 -0.000000021 0.000000933 0.000000397 36 1 0.000000019 0.000000291 0.000000156 37 1 0.000000126 -0.000000456 -0.000000123 38 1 0.000000014 -0.000001173 -0.000000519 39 1 -0.000000632 -0.000001327 -0.000000969 40 1 -0.000000511 -0.000000608 -0.000000593 41 1 -0.000000349 0.000000061 -0.000000193 42 1 -0.000000160 0.000001048 0.000000349 43 1 0.000000189 0.000001400 0.000000719 44 1 0.000000672 0.000000478 0.000000584 45 1 0.000000534 0.000000043 0.000000353 46 1 -0.000000813 0.000000541 -0.000000239 47 1 -0.000000796 0.000001043 -0.000000012 48 1 -0.000000692 0.000000987 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000025 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= 3.14D-11 DEPred=-4.33D-12 R=-7.24D+00 Trust test=-7.24D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.17942722D-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= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78490 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92890 -0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11248 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11646 -0.00000 0.00000 0.00000 0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.123468D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979474 6.699244 2 9 0 -1.993319 10.817166 2.790035 3 9 0 2.391332 9.345238 -0.041478 4 8 0 1.083781 8.428252 4.480559 5 7 0 1.110904 11.214544 5.090709 6 7 0 2.125526 10.941222 5.939058 7 7 0 2.681281 12.651152 4.565562 8 7 0 -0.489326 7.380105 6.492309 9 7 0 3.766281 4.199785 11.972320 10 6 0 3.039742 11.827502 5.584272 11 6 0 1.459767 12.231654 4.281603 12 6 0 -0.109698 10.439044 5.114162 13 6 0 -0.053193 9.196323 4.182570 14 6 0 -1.352527 8.344516 4.379679 15 6 0 -1.369745 7.119390 3.455924 16 6 0 -1.475307 7.895681 5.810245 17 6 0 -2.183647 7.277664 8.054300 18 6 0 -0.864029 7.030405 7.772168 19 6 0 2.981164 4.681837 11.262192 20 6 0 0.123640 6.433672 8.681929 21 6 0 -0.110580 6.362884 10.063664 22 6 0 0.820025 5.787031 10.912854 23 6 0 2.016333 5.273696 10.389926 24 6 0 2.265923 5.345693 9.012287 25 6 0 1.325499 5.920953 8.171946 26 6 0 0.071826 9.645958 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303023 9.709454 0.659610 29 6 0 0.339172 10.493151 0.044164 30 6 0 -0.779368 10.860555 0.785694 31 6 0 -0.891914 10.436115 2.099970 32 1 0 3.997285 11.884488 6.084738 33 1 0 0.801801 12.632161 3.523082 34 1 0 0.898480 7.980580 5.330080 35 1 0 -2.210876 8.979443 4.143989 36 1 0 -2.733842 7.070022 8.960874 37 1 0 -1.020677 6.776263 10.485667 38 1 0 0.630838 5.739747 11.979821 39 1 0 3.190885 4.948683 8.607845 40 1 0 1.514005 5.969818 7.105387 41 1 0 1.960990 8.672033 2.421735 42 1 0 0.462292 10.806133 -0.986515 43 1 0 -1.565893 11.471803 0.357049 44 1 0 -0.941704 11.087870 4.836169 45 1 0 -0.251744 10.115182 6.146550 46 1 0 -0.490043 6.497025 3.635563 47 1 0 -2.265123 6.519466 3.637554 48 1 0 -1.371474 7.427377 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927424 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447014 3.884225 5.610093 2.852445 0.000000 6 N 5.938701 5.186195 6.195533 3.086660 1.350503 7 N 7.633025 5.326150 5.677847 4.515763 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384991 9 N 9.349224 12.699491 13.141443 9.011228 10.179118 10 C 7.218945 5.844676 6.183133 4.074171 2.083204 11 C 6.596122 4.018626 5.280931 3.827116 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346400 9.526117 4.977104 5.927559 18 C 2.543225 6.358970 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242065 7.976606 9.179397 20 C 3.982864 7.642705 9.471930 4.748866 6.060386 21 C 4.699270 8.734473 10.829030 6.071516 7.054141 22 C 6.073827 9.959787 11.624424 6.958451 7.964916 23 C 6.764675 10.225738 11.204118 6.763246 8.012189 24 C 6.297186 9.316361 9.898624 5.606799 7.152361 25 C 4.981853 7.997026 8.962258 4.468928 6.128799 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595401 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949733 5.155929 30 C 6.931795 2.343703 3.610226 4.799942 4.715038 31 C 5.611424 1.354431 4.068847 3.688101 3.682628 32 H 8.006675 6.919652 6.823298 4.796610 3.125399 33 H 6.777013 3.412369 5.102603 4.320778 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845820 2.292978 6.231553 3.357358 4.114143 36 H 2.448618 7.257321 10.605958 6.040882 6.851081 37 H 4.423457 8.746295 11.360555 6.574126 7.303940 38 H 6.770109 10.822132 12.673221 7.979483 8.812703 39 H 7.122449 9.755100 9.735490 5.794979 7.480480 40 H 4.926403 7.377016 7.952411 3.621976 5.632811 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374187 2.555516 4.510069 5.769515 5.444168 44 H 4.150764 2.316428 6.159328 3.361936 2.072205 45 H 3.497296 3.846044 6.772765 2.721191 2.044555 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463535 4.388895 6.572886 3.945793 5.962632 48 H 4.611345 3.467517 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452538 6.445855 0.000000 9 N 9.194526 11.289947 7.632506 0.000000 10 C 1.321801 1.358184 5.749626 9.975825 0.000000 11 C 2.203544 1.322386 5.676594 11.356851 2.087248 12 C 2.434926 3.603324 3.376465 10.049174 3.473873 13 C 3.297990 4.422654 2.970481 10.011693 4.295826 14 C 4.612093 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172182 10.364934 6.792625 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038616 8.044451 2.306737 7.760532 7.354309 18 C 5.252829 7.378641 1.378670 6.862467 6.560370 19 C 8.261221 10.413682 6.486658 1.163213 9.127033 20 C 5.643482 7.883087 2.462904 5.393121 6.869682 21 C 6.555435 8.807153 3.732662 4.832392 7.736378 22 C 7.280705 9.532500 4.877859 3.510305 8.355132 23 C 7.207149 9.422963 5.089863 2.592214 8.191096 24 C 6.385483 8.562454 4.252120 3.510836 7.373191 25 C 5.552381 7.754981 2.871218 4.833495 6.672482 26 C 4.023523 4.382583 4.427012 11.345340 4.659436 27 C 4.397581 4.502674 5.181884 11.508993 4.787743 28 C 5.483278 5.080318 6.531367 12.821915 5.635123 29 C 6.175889 5.530414 7.208054 13.915188 6.306058 30 C 5.916255 5.428602 6.690524 13.790191 6.208618 31 C 4.909040 4.873731 5.365997 12.571949 5.434541 32 H 2.101061 2.151171 6.370657 9.683576 1.081944 33 H 3.232408 2.149318 6.169880 12.299705 3.147119 34 H 3.262193 5.057382 1.907184 8.163213 4.410038 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908764 8.932600 3.350793 7.717426 8.207882 37 H 6.922220 9.125046 4.073557 5.635898 8.125620 38 H 8.110502 10.341329 5.835951 3.493214 9.152411 39 H 6.645896 8.713655 4.891959 3.494513 7.515517 40 H 5.142872 7.242476 2.525491 5.647371 6.241324 41 H 4.189015 4.576920 4.923687 10.699241 4.595904 42 H 7.123775 6.257281 8.281066 14.916152 7.131738 43 H 6.713189 6.094335 7.452678 14.704722 6.975833 44 H 3.262785 3.955135 4.085948 10.978865 4.118085 45 H 2.525234 4.187278 2.767064 9.223668 3.752609 46 H 5.647847 6.985376 2.990122 9.638212 6.683625 47 H 6.642789 7.932571 3.470415 10.546425 7.752842 48 H 6.086693 6.954838 4.179219 11.326922 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214550 4.789572 4.817716 3.915581 4.672531 18 C 6.681098 4.387804 4.270114 3.670763 4.346680 19 C 10.394374 8.972019 8.927988 8.919926 9.263363 20 C 7.400317 5.369023 5.282778 4.933532 5.478278 21 C 8.386936 6.411915 6.528319 6.146298 6.769049 22 C 9.269085 7.492025 7.594901 7.344596 7.885181 23 C 9.275482 7.683392 7.628972 7.543356 7.934260 24 C 8.393195 6.839677 6.597865 6.599028 6.872936 25 C 7.414698 5.641186 5.342656 5.237057 5.562504 26 C 3.319247 2.518466 1.525002 2.538022 2.997928 27 C 3.752298 3.588020 2.534615 3.622774 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637705 7.643417 33 H 1.081055 2.858694 3.601517 4.874299 5.925434 34 H 4.414293 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671654 37 H 8.625793 6.564976 6.820686 6.312894 7.046763 38 H 10.104184 8.352787 8.556456 8.275307 8.863552 39 H 8.646086 7.296830 6.938988 7.074719 7.214818 40 H 6.869300 5.155130 4.627019 4.613640 4.791253 41 H 4.047374 3.828738 2.726234 3.862668 3.817596 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701135 5.099706 5.346494 44 H 2.717140 1.091095 2.189656 2.811254 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788596 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171265 1.092978 48 H 5.882956 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756128 10.290410 6.763002 27 C 4.872032 7.236118 6.550270 10.519518 7.365489 28 C 6.126820 8.529473 7.903284 11.853600 8.745244 29 C 6.579276 8.992567 8.553382 12.907194 9.546560 30 C 5.875450 8.224460 7.967938 12.730874 9.097430 31 C 4.534346 6.862830 6.616152 11.491682 7.770012 32 H 6.777550 7.956502 7.074031 8.928422 7.173696 33 H 5.731542 7.623351 7.225607 11.307126 8.092890 34 H 2.423350 4.173125 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269195 9.752748 6.897546 42 H 7.643361 10.059197 9.629630 13.924171 10.616586 43 H 6.521824 8.787497 8.671944 13.627234 9.876280 44 H 3.379885 5.139695 5.008906 9.885339 6.130773 45 H 2.556637 3.927247 3.540251 8.132818 4.485819 46 H 2.766988 4.796137 4.187584 8.573777 5.083938 47 H 2.690421 4.482092 4.395357 9.435863 5.582049 48 H 3.436362 5.706846 5.403191 10.241511 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036400 9.077347 9.031114 7.922390 6.712240 27 C 8.698122 9.605308 9.359046 8.136729 7.052732 28 C 10.081371 10.988526 10.717453 9.472951 8.413587 29 C 10.846740 11.853574 11.708560 10.518362 9.377563 30 C 10.332330 11.439322 11.457321 10.361676 9.131640 31 C 8.978982 10.109978 10.189791 9.146828 7.884954 32 H 7.949499 8.401469 8.133965 7.370482 6.859930 33 H 9.105795 10.072978 10.137832 9.239462 8.180863 34 H 5.103133 5.998765 5.846269 4.729818 3.535620 35 H 6.804424 8.074367 8.403189 7.546271 6.171284 36 H 2.932183 4.252795 5.275712 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247585 9.040141 8.662784 7.388701 6.406030 42 H 11.923805 12.919534 12.745443 11.534537 10.415735 43 H 11.065142 12.224331 12.325076 11.274981 10.012227 44 H 7.095278 8.254011 8.567311 7.791112 6.554742 45 H 5.426183 6.526810 6.825716 6.107301 4.917467 46 H 6.440689 7.428280 7.307522 6.150616 4.920043 47 H 6.779489 7.936284 8.091807 7.127123 5.814765 48 H 7.831951 8.934988 8.935003 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616178 6.435979 7.197649 7.207268 33 H 3.174600 3.708363 4.122246 4.110020 3.623807 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059903 4.106816 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340726 9.143870 10.514494 11.166442 10.527542 38 H 10.055675 10.629304 12.014890 12.850675 12.390312 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893342 6.117175 7.455027 8.467683 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995763 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324184 3.653412 4.731922 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434949 5.041092 4.991172 0.000000 35 H 2.835413 7.123697 4.775364 3.474570 0.000000 36 H 7.860997 8.761240 8.544457 5.215893 5.207856 37 H 9.150465 8.404885 9.278500 5.631485 6.818171 38 H 11.044732 9.156572 10.911051 7.022252 8.942664 39 H 9.441059 7.424402 9.518318 5.019090 8.084062 40 H 7.126742 6.495516 7.597826 2.752044 5.630494 41 H 3.369655 5.280526 4.270749 3.172618 4.523839 42 H 3.390749 7.978825 4.877101 6.933498 6.066688 43 H 2.136509 7.995354 4.120215 6.556890 4.579167 44 H 2.813192 5.156272 2.673732 3.644925 2.556438 45 H 4.109455 4.603098 3.785198 2.558547 3.022971 46 H 4.246879 7.426933 6.270679 2.645811 3.063032 47 H 4.426061 8.601740 6.839896 3.874001 2.512152 48 H 3.062201 7.887415 5.749554 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712191 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804049 10.085862 7.324202 5.425713 42 H 11.096141 12.249491 13.922017 11.567484 9.485511 43 H 9.734761 11.177399 13.144235 11.543555 9.235674 44 H 6.030593 7.107251 9.061295 8.306229 6.113453 45 H 4.832622 5.528795 7.345096 6.678501 4.606655 46 H 5.807055 6.876298 8.453194 6.377318 4.041514 47 H 5.372201 6.965001 8.864986 7.545805 5.158467 48 H 6.702992 8.111927 9.924020 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494510 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869958 5.981328 4.904940 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660000738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000011 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000729 0.000000351 2 9 0.000000289 0.000001118 0.000000676 3 9 -0.000000475 0.000000336 -0.000000101 4 8 -0.000000127 -0.000000029 -0.000000153 5 7 0.000000708 -0.000000200 0.000000376 6 7 0.000000713 -0.000000602 0.000000132 7 7 0.000001086 -0.000000478 0.000000390 8 7 -0.000000166 0.000000045 -0.000000047 9 7 -0.000000434 -0.000002045 -0.000001173 10 6 0.000000943 -0.000000783 0.000000203 11 6 0.000000917 -0.000000155 0.000000529 12 6 0.000000531 0.000000210 0.000000370 13 6 0.000000038 0.000000333 0.000000221 14 6 -0.000000193 0.000000645 0.000000160 15 6 -0.000000649 0.000000814 -0.000000014 16 6 -0.000000102 0.000000423 0.000000201 17 6 -0.000000020 0.000000285 0.000000084 18 6 -0.000000143 -0.000000009 -0.000000195 19 6 -0.000000271 -0.000001783 -0.000000888 20 6 -0.000000195 -0.000000474 -0.000000355 21 6 -0.000000060 -0.000000634 -0.000000291 22 6 -0.000000111 -0.000001033 -0.000000493 23 6 -0.000000333 -0.000001282 -0.000000776 24 6 -0.000000471 -0.000001139 -0.000000828 25 6 -0.000000384 -0.000000745 -0.000000577 26 6 -0.000000039 0.000000522 0.000000276 27 6 -0.000000154 0.000000316 -0.000000026 28 6 -0.000000286 0.000000565 0.000000021 29 6 -0.000000130 0.000000893 0.000000376 30 6 0.000000122 0.000001082 0.000000508 31 6 0.000000082 0.000000966 0.000000390 32 1 0.000001045 -0.000001147 0.000000099 33 1 0.000000912 0.000000200 0.000000620 34 1 -0.000000183 -0.000000158 -0.000000136 35 1 -0.000000049 0.000000949 0.000000393 36 1 0.000000028 0.000000290 0.000000133 37 1 0.000000140 -0.000000441 -0.000000121 38 1 0.000000032 -0.000001163 -0.000000490 39 1 -0.000000620 -0.000001348 -0.000000954 40 1 -0.000000530 -0.000000618 -0.000000560 41 1 -0.000000327 0.000000029 -0.000000161 42 1 -0.000000161 0.000001033 0.000000386 43 1 0.000000209 0.000001382 0.000000742 44 1 0.000000632 0.000000460 0.000000591 45 1 0.000000540 0.000000054 0.000000334 46 1 -0.000000797 0.000000538 -0.000000231 47 1 -0.000000800 0.000001045 -0.000000008 48 1 -0.000000694 0.000001002 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.43237472D-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= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 -0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 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3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.313016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979469 6.699241 2 9 0 -1.993318 10.817166 2.790036 3 9 0 2.391336 9.345244 -0.041474 4 8 0 1.083781 8.428249 4.480558 5 7 0 1.110901 11.214543 5.090711 6 7 0 2.125529 10.941217 5.939052 7 7 0 2.681270 12.651160 4.565567 8 7 0 -0.489327 7.380100 6.492306 9 7 0 3.766281 4.199790 11.972322 10 6 0 3.039740 11.827503 5.584268 11 6 0 1.459757 12.231661 4.281612 12 6 0 -0.109699 10.439039 5.114165 13 6 0 -0.053193 9.196321 4.182570 14 6 0 -1.352527 8.344512 4.379677 15 6 0 -1.369742 7.119388 3.455920 16 6 0 -1.475307 7.895676 5.810242 17 6 0 -2.183647 7.277660 8.054298 18 6 0 -0.864029 7.030402 7.772165 19 6 0 2.981164 4.681840 11.262193 20 6 0 0.123640 6.433671 8.681927 21 6 0 -0.110571 6.362905 10.063666 22 6 0 0.820035 5.787053 10.912857 23 6 0 2.016332 5.273697 10.389926 24 6 0 2.265913 5.345672 9.012285 25 6 0 1.325489 5.920931 8.171943 26 6 0 0.071828 9.645959 2.730734 27 6 0 1.188358 9.284803 1.974631 28 6 0 1.303027 9.709459 0.659613 29 6 0 0.339176 10.493157 0.044167 30 6 0 -0.779364 10.860559 0.785697 31 6 0 -0.891912 10.436117 2.099972 32 1 0 3.997286 11.884487 6.084729 33 1 0 0.801785 12.632172 3.523098 34 1 0 0.898480 7.980575 5.330079 35 1 0 -2.210876 8.979439 4.143986 36 1 0 -2.733842 7.070016 8.960871 37 1 0 -1.020660 6.776302 10.485669 38 1 0 0.630855 5.739788 11.979826 39 1 0 3.190868 4.948646 8.607840 40 1 0 1.513987 5.969781 7.105381 41 1 0 1.960992 8.672035 2.421737 42 1 0 0.462297 10.806140 -0.986511 43 1 0 -1.565889 11.471807 0.357052 44 1 0 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6.346399 9.526117 4.977104 5.927558 18 C 2.543225 6.358969 8.775470 4.072176 5.347670 19 C 8.188863 11.582968 12.242064 7.976604 9.179394 20 C 3.982864 7.642704 9.471929 4.748865 6.060384 21 C 4.699271 8.734464 10.829023 6.071508 7.054123 22 C 6.073827 9.959779 11.624417 6.958444 7.964899 23 C 6.764674 10.225736 11.204117 6.763245 8.012186 24 C 6.297185 9.316366 9.898629 5.606805 7.152372 25 C 4.981852 7.997031 8.962264 4.468936 6.128813 26 C 5.267967 2.374883 3.627077 2.359820 3.018215 27 C 6.424968 3.624374 2.348508 2.650338 3.666041 28 C 7.595402 4.078187 1.344839 4.035987 4.683676 29 C 7.844067 3.617362 2.352956 4.949732 5.155925 30 C 6.931795 2.343703 3.610226 4.799942 4.715035 31 C 5.611424 1.354431 4.068847 3.688101 3.682626 32 H 8.006680 6.919647 6.823283 4.796609 3.125399 33 H 6.777007 3.412364 5.102621 4.320789 2.136033 34 H 4.099366 4.781272 5.739732 0.977974 3.249764 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257321 10.605958 6.040881 6.851079 37 H 4.423458 8.746280 11.360543 6.574113 7.303910 38 H 6.770109 10.822120 12.673211 7.979473 8.812677 39 H 7.122448 9.755109 9.735501 5.794990 7.480503 40 H 4.926401 7.377028 7.952424 3.621994 5.632841 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125367 43 H 7.374188 2.555516 4.510069 5.769515 5.444164 44 H 4.150759 2.316429 6.159330 3.361936 2.072205 45 H 3.497297 3.846047 6.772764 2.721190 2.044555 46 H 4.208514 4.651708 5.471314 2.630698 5.189940 47 H 3.463536 4.388896 6.572887 3.945792 5.962632 48 H 4.611346 3.467519 4.882061 3.365633 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452539 6.445858 0.000000 9 N 9.194523 11.289948 7.632506 0.000000 10 C 1.321801 1.358184 5.749629 9.975826 0.000000 11 C 2.203544 1.322387 5.676595 11.356850 2.087248 12 C 2.434926 3.603325 3.376462 10.049168 3.473873 13 C 3.297987 4.422657 2.970480 10.011690 4.295825 14 C 4.612092 5.903667 2.477581 10.051327 5.733609 15 C 5.743626 6.945684 3.172183 10.364935 6.792624 16 C 4.717831 6.437467 1.305063 8.894102 5.991325 17 C 6.038619 8.044450 2.306737 7.760531 7.354311 18 C 5.252831 7.378641 1.378670 6.862467 6.560372 19 C 8.261219 10.413683 6.486658 1.163213 9.127034 20 C 5.643482 7.883087 2.462904 5.393121 6.869683 21 C 6.555419 8.807135 3.732660 4.832392 7.736361 22 C 7.280690 9.532484 4.877857 3.510305 8.355117 23 C 7.207148 9.422965 5.089862 2.592214 8.191097 24 C 6.385498 8.562475 4.252121 3.510836 7.373210 25 C 5.552398 7.755003 2.871221 4.833496 6.672503 26 C 4.023516 4.382583 4.427012 11.345338 4.659431 27 C 4.397571 4.502677 5.181883 11.508991 4.787736 28 C 5.483267 5.080318 6.531367 12.821913 5.635114 29 C 6.175879 5.530411 7.208054 13.915186 6.306049 30 C 5.916247 5.428597 6.690524 13.790189 6.208609 31 C 4.909034 4.873727 5.365996 12.571947 5.434535 32 H 2.101061 2.151171 6.370661 9.683579 1.081944 33 H 3.232408 2.149318 6.169880 12.299703 3.147119 34 H 3.262192 5.057389 1.907184 8.163211 4.410041 35 H 5.086771 6.131261 3.322081 10.947799 6.144497 36 H 6.908767 8.932598 3.350793 7.717425 8.207885 37 H 6.922192 9.125013 4.073553 5.635899 8.125590 38 H 8.110478 10.341301 5.835949 3.493214 9.152385 39 H 6.645922 8.713689 4.891961 3.494513 7.515550 40 H 5.142906 7.242516 2.525496 5.647372 6.241363 41 H 4.189005 4.576925 4.923687 10.699239 4.595899 42 H 7.123764 6.257277 8.281066 14.916150 7.131727 43 H 6.713182 6.094328 7.452677 14.704720 6.975825 44 H 3.262787 3.955134 4.085943 10.978858 4.118085 45 H 2.525236 4.187278 2.767061 9.223660 3.752610 46 H 5.647844 6.985380 2.990122 9.638214 6.683625 47 H 6.642788 7.932573 3.470416 10.546428 7.752842 48 H 6.086689 6.954839 4.179219 11.326923 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392951 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901115 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969529 2.522578 1.504342 2.481249 17 C 7.214547 4.789568 4.817714 3.915581 4.672533 18 C 6.681096 4.387800 4.270112 3.670762 4.346681 19 C 10.394373 8.972014 8.927985 8.919925 9.263364 20 C 7.400315 5.369018 5.282776 4.933532 5.478279 21 C 8.386917 6.411898 6.528309 6.146296 6.769053 22 C 9.269068 7.492009 7.594892 7.344594 7.885185 23 C 9.275480 7.683386 7.628970 7.543355 7.934262 24 C 8.393211 6.839683 6.597870 6.599030 6.872935 25 C 7.414716 5.641194 5.342662 5.237059 5.562503 26 C 3.319250 2.518466 1.525002 2.538023 2.997929 27 C 3.752304 3.588020 2.534615 3.622774 3.664303 28 C 4.416440 4.729811 3.809707 4.770107 4.655266 29 C 4.715298 5.090117 4.354551 5.125932 5.093405 30 C 4.372071 4.400201 3.851722 4.424443 4.634113 31 C 3.676123 3.114037 2.564714 3.127944 3.614915 32 H 3.132223 4.460789 5.220233 6.637705 7.643416 33 H 1.081055 2.858693 3.601523 4.874301 5.925439 34 H 4.414300 2.665912 1.923667 2.470373 3.065770 35 H 4.906060 2.736169 2.168899 1.093365 2.154236 36 H 8.131686 5.747486 5.877007 4.951738 5.671656 37 H 8.625760 6.564949 6.820670 6.312888 7.046767 38 H 10.104157 8.352765 8.556444 8.275304 8.863557 39 H 8.646115 7.296844 6.938998 7.074723 7.214816 40 H 6.869335 5.155150 4.627034 4.613644 4.791248 41 H 4.047383 3.828738 2.726234 3.862668 3.817596 42 H 5.547986 6.138419 5.438442 6.176502 6.056708 43 H 5.013390 5.081065 4.701136 5.099707 5.346495 44 H 2.717137 1.091095 2.189655 2.811253 4.223401 45 H 3.299506 1.091278 2.177370 2.732914 4.179014 46 H 6.091401 4.227343 2.788596 2.170440 1.092467 47 H 6.849725 4.710554 3.515003 2.171264 1.092978 48 H 5.882959 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610912 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028528 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944583 3.764671 2.452416 2.425327 25 C 4.161935 3.764119 2.486913 3.718367 1.402650 26 C 3.865292 6.247906 5.756127 10.290408 6.763000 27 C 4.872032 7.236118 6.550269 10.519517 7.365487 28 C 6.126820 8.529473 7.903283 11.853599 8.745242 29 C 6.579276 8.992567 8.553381 12.907192 9.546559 30 C 5.875450 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862830 6.616151 11.491681 7.770010 32 H 6.777554 7.956507 7.074035 8.928425 7.173700 33 H 5.731541 7.623344 7.225603 11.307125 8.092887 34 H 2.423351 4.173124 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607630 2.940740 37 H 4.829009 2.741435 2.729872 4.583051 2.163401 38 H 6.866407 5.069146 4.648093 2.675481 3.408060 39 H 6.187466 5.883547 4.634031 2.675958 3.408617 40 H 3.784487 4.035281 2.687839 4.592438 2.152616 41 H 4.888031 7.130782 6.269194 9.752747 6.897544 42 H 7.643361 10.059196 9.629629 13.924170 10.616585 43 H 6.521825 8.787496 8.671943 13.627232 9.876278 44 H 3.379882 5.139688 5.008900 9.885331 6.130766 45 H 2.556637 3.927244 3.540246 8.132810 4.485812 46 H 2.766988 4.796138 4.187585 8.573779 5.083940 47 H 2.690422 4.482095 4.395359 9.435867 5.582052 48 H 3.436362 5.706848 5.403191 10.241513 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036392 9.077339 9.031112 7.922395 6.712246 27 C 8.698114 9.605300 9.359044 8.136734 7.052738 28 C 10.081363 10.988519 10.717452 9.472956 8.413593 29 C 10.846732 11.853567 11.708558 10.518367 9.377569 30 C 10.332322 11.439314 11.457319 10.361681 9.131646 31 C 8.978974 10.109970 10.189789 9.146833 7.884960 32 H 7.949484 8.401455 8.133969 7.370504 6.859954 33 H 9.105774 10.072960 10.137830 9.239476 8.180879 34 H 5.103125 5.998758 5.846267 4.729823 3.535627 35 H 6.804420 8.074364 8.403188 7.546273 6.171287 36 H 2.932186 4.252797 5.275710 5.289004 4.291966 37 H 1.085009 2.132899 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247577 9.040134 8.662783 7.388707 6.406036 42 H 11.923797 12.919527 12.745442 11.534542 10.415740 43 H 11.065134 12.224323 12.325074 11.274985 10.012233 44 H 7.095259 8.253993 8.567303 7.791116 6.554748 45 H 5.426163 6.526791 6.825708 6.107305 4.917474 46 H 6.440694 7.428284 7.307524 6.150615 4.920041 47 H 6.779498 7.936292 8.091810 7.127121 5.814762 48 H 7.831953 8.934991 8.935004 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627567 5.616168 6.435966 7.197636 7.207257 33 H 3.174610 3.708379 4.122262 4.110031 3.623812 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312430 9.600721 10.033391 9.220719 37 H 8.340712 9.143856 10.514481 11.166429 10.527528 38 H 10.055664 10.629293 12.014879 12.850663 12.390300 39 H 8.144540 8.173847 9.455348 10.592934 10.578250 40 H 5.893356 6.117190 7.455040 8.467695 8.313699 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745764 3.997078 4.937863 4.995765 4.060097 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324185 3.653413 4.731923 5.436432 5.219758 47 H 4.007320 4.726407 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471501 0.000000 33 H 3.117139 4.163198 0.000000 34 H 4.434950 5.041094 4.991181 0.000000 35 H 2.835414 7.123697 4.775362 3.474570 0.000000 36 H 7.860997 8.761245 8.544449 5.215892 5.207856 37 H 9.150450 8.404857 9.278465 5.631472 6.818165 38 H 11.044720 9.156547 10.911023 7.022242 8.942659 39 H 9.441069 7.424439 9.518345 5.019099 8.084066 40 H 7.126755 6.495557 7.597858 2.752062 5.630498 41 H 3.369655 5.280517 4.270767 3.172617 4.523839 42 H 3.390749 7.978811 4.877112 6.933497 6.066688 43 H 2.136509 7.995343 4.120215 6.556890 4.579168 44 H 2.813194 5.156272 2.673727 3.644924 2.556437 45 H 4.109457 4.603100 3.785195 2.558546 3.022974 46 H 4.246880 7.426932 6.270687 2.645811 3.063032 47 H 4.426062 8.601740 6.839900 3.874000 2.512152 48 H 3.062203 7.887410 5.749561 3.741662 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312201 0.000000 38 H 4.712196 2.456495 0.000000 39 H 6.302938 4.960194 4.306954 0.000000 40 H 4.764180 4.301308 4.959136 2.472251 0.000000 41 H 8.207814 8.804036 10.085851 7.324213 5.425727 42 H 11.096141 12.249477 13.922006 11.567494 9.485523 43 H 9.734761 11.177385 13.144223 11.543564 9.235685 44 H 6.030587 7.107221 9.061271 8.306240 6.113469 45 H 4.832619 5.528765 7.345072 6.678512 4.606674 46 H 5.807057 6.876304 8.453200 6.377314 4.041507 47 H 5.372204 6.965014 8.864997 7.545799 5.158457 48 H 6.702994 8.111930 9.924024 8.087210 5.702660 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996187 4.538673 0.000000 45 H 4.566519 7.201936 6.089807 1.771797 0.000000 46 H 3.494511 6.390538 6.054299 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904939 4.824722 48 H 3.557342 5.128179 4.538684 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660548288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3330 1969. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 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 0.000000125 0.000000717 0.000000307 2 9 0.000000373 0.000001087 0.000000656 3 9 -0.000000417 0.000000327 -0.000000156 4 8 -0.000000175 -0.000000078 -0.000000059 5 7 0.000000746 -0.000000133 0.000000334 6 7 0.000000736 -0.000000566 0.000000233 7 7 0.000001063 -0.000000551 0.000000389 8 7 -0.000000190 0.000000092 -0.000000170 9 7 -0.000000423 -0.000002063 -0.000001161 10 6 0.000000964 -0.000000790 0.000000201 11 6 0.000000853 -0.000000105 0.000000456 12 6 0.000000499 0.000000173 0.000000366 13 6 0.000000009 0.000000313 0.000000094 14 6 -0.000000169 0.000000649 0.000000210 15 6 -0.000000667 0.000000839 -0.000000030 16 6 -0.000000251 0.000000523 0.000000039 17 6 -0.000000052 0.000000294 0.000000116 18 6 -0.000000127 -0.000000108 0.000000059 19 6 -0.000000300 -0.000001745 -0.000000919 20 6 -0.000000177 -0.000000479 -0.000000320 21 6 -0.000000020 -0.000000647 -0.000000329 22 6 -0.000000186 -0.000001011 -0.000000517 23 6 -0.000000306 -0.000001306 -0.000000769 24 6 -0.000000438 -0.000001134 -0.000000812 25 6 -0.000000447 -0.000000701 -0.000000555 26 6 0.000000021 0.000000537 0.000000114 27 6 -0.000000327 0.000000368 0.000000108 28 6 -0.000000246 0.000000485 0.000000147 29 6 -0.000000092 0.000000912 0.000000254 30 6 -0.000000005 0.000001118 0.000000605 31 6 0.000000158 0.000000842 0.000000577 32 1 0.000001025 -0.000001146 0.000000110 33 1 0.000000944 0.000000193 0.000000640 34 1 -0.000000160 -0.000000107 -0.000000192 35 1 -0.000000006 0.000000935 0.000000401 36 1 0.000000010 0.000000282 0.000000149 37 1 0.000000140 -0.000000477 -0.000000119 38 1 0.000000027 -0.000001186 -0.000000494 39 1 -0.000000601 -0.000001339 -0.000000959 40 1 -0.000000499 -0.000000613 -0.000000576 41 1 -0.000000360 0.000000069 -0.000000199 42 1 -0.000000158 0.000001053 0.000000331 43 1 0.000000184 0.000001407 0.000000708 44 1 0.000000674 0.000000465 0.000000608 45 1 0.000000539 0.000000057 0.000000335 46 1 -0.000000806 0.000000539 -0.000000239 47 1 -0.000000788 0.000001038 -0.000000016 48 1 -0.000000693 0.000000975 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000027 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= 1.77D-11 DEPred=-3.31D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.96010969D-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= 1.97063656D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.868988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979473 6.699243 2 9 0 -1.993318 10.817167 2.790036 3 9 0 2.391331 9.345239 -0.041478 4 8 0 1.083781 8.428251 4.480558 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125527 10.941220 5.939057 7 7 0 2.681281 12.651152 4.565562 8 7 0 -0.489326 7.380105 6.492309 9 7 0 3.766281 4.199787 11.972321 10 6 0 3.039742 11.827501 5.584272 11 6 0 1.459767 12.231654 4.281604 12 6 0 -0.109698 10.439043 5.114163 13 6 0 -0.053193 9.196323 4.182570 14 6 0 -1.352527 8.344515 4.379679 15 6 0 -1.369745 7.119390 3.455924 16 6 0 -1.475307 7.895681 5.810244 17 6 0 -2.183647 7.277662 8.054300 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981165 4.681839 11.262193 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110580 6.362886 10.063664 22 6 0 0.820026 5.787033 10.912855 23 6 0 2.016333 5.273697 10.389926 24 6 0 2.265922 5.345692 9.012288 25 6 0 1.325498 5.920951 8.171946 26 6 0 0.071826 9.645958 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303023 9.709455 0.659610 29 6 0 0.339172 10.493153 0.044164 30 6 0 -0.779367 10.860556 0.785695 31 6 0 -0.891914 10.436116 2.099971 32 1 0 3.997287 11.884486 6.084737 33 1 0 0.801800 12.632163 3.523085 34 1 0 0.898480 7.980579 5.330080 35 1 0 -2.210876 8.979443 4.143988 36 1 0 -2.733843 7.070020 8.960872 37 1 0 -1.020676 6.776266 10.485667 38 1 0 0.630839 5.739751 11.979822 39 1 0 3.190884 4.948681 8.607845 40 1 0 1.514003 5.969816 7.105387 41 1 0 1.960989 8.672033 2.421735 42 1 0 0.462292 10.806135 -0.986515 43 1 0 -1.565892 11.471804 0.357050 44 1 0 -0.941703 11.087869 4.836170 45 1 0 -0.251743 10.115180 6.146550 46 1 0 -0.490043 6.497025 3.635562 47 1 0 -2.265123 6.519465 3.637553 48 1 0 -1.371474 7.427377 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927424 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795766 0.000000 5 N 5.447014 3.884225 5.610093 2.852445 0.000000 6 N 5.938702 5.186194 6.195532 3.086660 1.350503 7 N 7.633026 5.326150 5.677848 4.515763 2.192192 8 N 2.556052 5.270883 7.406100 2.760510 4.384990 9 N 9.349224 12.699491 13.141443 9.011228 10.179116 10 C 7.218946 5.844675 6.183132 4.074171 2.083204 11 C 6.596123 4.018625 5.280933 3.827117 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886238 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879162 2.439832 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268614 17 C 1.714637 6.346400 9.526118 4.977104 5.927560 18 C 2.543225 6.358970 8.775471 4.072177 5.347672 19 C 8.188863 11.582969 12.242066 7.976606 9.179396 20 C 3.982864 7.642705 9.471930 4.748866 6.060385 21 C 4.699270 8.734472 10.829030 6.071516 7.054139 22 C 6.073826 9.959786 11.624424 6.958451 7.964914 23 C 6.764675 10.225737 11.204119 6.763246 8.012188 24 C 6.297186 9.316361 9.898625 5.606800 7.152360 25 C 4.981853 7.997026 8.962259 4.468929 6.128800 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595401 4.078187 1.344839 4.035987 4.683679 29 C 7.844067 3.617362 2.352956 4.949733 5.155928 30 C 6.931795 2.343703 3.610226 4.799942 4.715038 31 C 5.611424 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919651 6.823297 4.796610 3.125399 33 H 6.777013 3.412368 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845820 2.292978 6.231553 3.357358 4.114143 36 H 2.448618 7.257321 10.605958 6.040882 6.851081 37 H 4.423457 8.746293 11.360554 6.574125 7.303937 38 H 6.770109 10.822130 12.673221 7.979482 8.812699 39 H 7.122449 9.755100 9.735491 5.794980 7.480481 40 H 4.926403 7.377017 7.952413 3.621978 5.632813 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374187 2.555516 4.510069 5.769515 5.444167 44 H 4.150764 2.316428 6.159329 3.361936 2.072205 45 H 3.497297 3.846044 6.772765 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463534 4.388895 6.572886 3.945792 5.962632 48 H 4.611345 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452537 6.445854 0.000000 9 N 9.194524 11.289945 7.632506 0.000000 10 C 1.321801 1.358184 5.749625 9.975823 0.000000 11 C 2.203544 1.322387 5.676594 11.356849 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297990 4.422655 2.970481 10.011692 4.295826 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945681 3.172182 10.364935 6.792625 16 C 4.717829 6.437465 1.305063 8.894103 5.991322 17 C 6.038616 8.044451 2.306737 7.760532 7.354310 18 C 5.252829 7.378640 1.378670 6.862467 6.560370 19 C 8.261219 10.413680 6.486659 1.163213 9.127032 20 C 5.643481 7.883086 2.462904 5.393122 6.869681 21 C 6.555433 8.807150 3.732662 4.832392 7.736376 22 C 7.280703 9.532498 4.877859 3.510305 8.355130 23 C 7.207148 9.422962 5.089863 2.592214 8.191095 24 C 6.385483 8.562455 4.252120 3.510837 7.373190 25 C 5.552381 7.754982 2.871219 4.833496 6.672482 26 C 4.023523 4.382583 4.427012 11.345340 4.659435 27 C 4.397580 4.502675 5.181884 11.508993 4.787743 28 C 5.483277 5.080319 6.531367 12.821915 5.635122 29 C 6.175888 5.530414 7.208054 13.915188 6.306057 30 C 5.916254 5.428602 6.690524 13.790191 6.208617 31 C 4.909039 4.873730 5.365996 12.571949 5.434540 32 H 2.101061 2.151171 6.370656 9.683574 1.081944 33 H 3.232408 2.149318 6.169879 12.299703 3.147119 34 H 3.262192 5.057382 1.907184 8.163213 4.410037 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908765 8.932600 3.350793 7.717427 8.207883 37 H 6.922217 9.125043 4.073557 5.635898 8.125617 38 H 8.110500 10.341325 5.835951 3.493214 9.152408 39 H 6.645897 8.713656 4.891959 3.494514 7.515518 40 H 5.142874 7.242479 2.525492 5.647372 6.241326 41 H 4.189015 4.576921 4.923687 10.699242 4.595903 42 H 7.123774 6.257281 8.281066 14.916153 7.131737 43 H 6.713189 6.094335 7.452677 14.704722 6.975833 44 H 3.262785 3.955135 4.085946 10.978864 4.118085 45 H 2.525234 4.187278 2.767063 9.223666 3.752609 46 H 5.647847 6.985376 2.990122 9.638213 6.683624 47 H 6.642789 7.932571 3.470415 10.546426 7.752842 48 H 6.086693 6.954838 4.179219 11.326923 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901113 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214550 4.789572 4.817716 3.915581 4.672531 18 C 6.681097 4.387804 4.270114 3.670763 4.346680 19 C 10.394373 8.972018 8.927987 8.919926 9.263364 20 C 7.400316 5.369022 5.282778 4.933532 5.478278 21 C 8.386933 6.411913 6.528318 6.146298 6.769050 22 C 9.269083 7.492023 7.594900 7.344596 7.885182 23 C 9.275480 7.683391 7.628972 7.543356 7.934261 24 C 8.393195 6.839676 6.597866 6.599029 6.872937 25 C 7.414699 5.641186 5.342656 5.237057 5.562504 26 C 3.319248 2.518466 1.525002 2.538022 2.997929 27 C 3.752299 3.588020 2.534615 3.622773 3.664303 28 C 4.416436 4.729811 3.809707 4.770106 4.655265 29 C 4.715297 5.090117 4.354551 5.125931 5.093405 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671654 37 H 8.625790 6.564973 6.820684 6.312893 7.046763 38 H 10.104181 8.352785 8.556455 8.275307 8.863553 39 H 8.646088 7.296830 6.938989 7.074720 7.214818 40 H 6.869302 5.155131 4.627020 4.613641 4.791253 41 H 4.047375 3.828738 2.726234 3.862668 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013393 5.081065 4.701135 5.099706 5.346494 44 H 2.717140 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710554 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756128 10.290410 6.763002 27 C 4.872032 7.236118 6.550270 10.519519 7.365489 28 C 6.126820 8.529473 7.903284 11.853600 8.745244 29 C 6.579276 8.992567 8.553382 12.907194 9.546560 30 C 5.875450 8.224460 7.967938 12.730874 9.097430 31 C 4.534345 6.862830 6.616152 11.491682 7.770011 32 H 6.777551 7.956503 7.074031 8.928420 7.173696 33 H 5.731542 7.623351 7.225606 11.307125 8.092889 34 H 2.423350 4.173125 3.158015 7.099946 3.772027 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729872 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059197 9.629630 13.924172 10.616586 43 H 6.521824 8.787497 8.671944 13.627234 9.876279 44 H 3.379884 5.139694 5.008905 9.885337 6.130772 45 H 2.556636 3.927247 3.540250 8.132816 4.485818 46 H 2.766988 4.796137 4.187584 8.573779 5.083939 47 H 2.690421 4.482092 4.395357 9.435864 5.582049 48 H 3.436362 5.706846 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077347 9.031114 7.922391 6.712240 27 C 8.698122 9.605307 9.359046 8.136730 7.052732 28 C 10.081371 10.988526 10.717454 9.472952 8.413587 29 C 10.846740 11.853574 11.708560 10.518363 9.377564 30 C 10.332329 11.439321 11.457321 10.361677 9.131641 31 C 8.978981 10.109977 10.189791 9.146829 7.884955 32 H 7.949497 8.401467 8.133964 7.370482 6.859930 33 H 9.105792 10.072975 10.137831 9.239462 8.180863 34 H 5.103132 5.998765 5.846269 4.729819 3.535621 35 H 6.804424 8.074367 8.403189 7.546271 6.171285 36 H 2.932183 4.252796 5.275712 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247584 9.040141 8.662784 7.388702 6.406031 42 H 11.923804 12.919534 12.745443 11.534538 10.415736 43 H 11.065141 12.224330 12.325075 11.274981 10.012228 44 H 7.095275 8.254008 8.567309 7.791111 6.554742 45 H 5.426180 6.526807 6.825714 6.107300 4.917466 46 H 6.440690 7.428281 7.307523 6.150617 4.920043 47 H 6.779490 7.936285 8.091807 7.127123 5.814765 48 H 7.831951 8.934989 8.935004 7.822208 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435978 7.197648 7.207267 33 H 3.174602 3.708365 4.122249 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302183 8.312430 9.600722 10.033391 9.220719 37 H 8.340725 9.143869 10.514493 11.166441 10.527541 38 H 10.055674 10.629303 12.014889 12.850674 12.390311 39 H 8.144531 8.173837 9.455338 10.592925 10.578242 40 H 5.893343 6.117177 7.455029 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324184 3.653412 4.731922 5.436430 5.219757 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434949 5.041091 4.991173 0.000000 35 H 2.835413 7.123697 4.775364 3.474570 0.000000 36 H 7.860997 8.761241 8.544456 5.215893 5.207856 37 H 9.150464 8.404882 9.278496 5.631484 6.818170 38 H 11.044731 9.156569 10.911048 7.022251 8.942663 39 H 9.441060 7.424403 9.518319 5.019091 8.084063 40 H 7.126743 6.495518 7.597828 2.752046 5.630494 41 H 3.369655 5.280525 4.270752 3.172618 4.523839 42 H 3.390749 7.978824 4.877103 6.933498 6.066687 43 H 2.136509 7.995353 4.120215 6.556890 4.579167 44 H 2.813192 5.156272 2.673731 3.644924 2.556438 45 H 4.109455 4.603098 3.785197 2.558546 3.022971 46 H 4.246879 7.426932 6.270680 2.645811 3.063032 47 H 4.426061 8.601740 6.839897 3.874001 2.512153 48 H 3.062202 7.887414 5.749556 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804048 10.085862 7.324203 5.425714 42 H 11.096141 12.249489 13.922016 11.567485 9.485513 43 H 9.734761 11.177398 13.144234 11.543556 9.235675 44 H 6.030592 7.107248 9.061292 8.306229 6.113453 45 H 4.832622 5.528792 7.345093 6.678501 4.606656 46 H 5.807055 6.876298 8.453195 6.377318 4.041514 47 H 5.372201 6.965002 8.864987 7.545805 5.158467 48 H 6.702992 8.111928 9.924021 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494510 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904940 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660077110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000016 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2254 837. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 3330 1969. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000103 0.000000744 0.000000337 2 9 0.000000274 0.000001124 0.000000682 3 9 -0.000000485 0.000000341 -0.000000095 4 8 -0.000000121 -0.000000033 -0.000000150 5 7 0.000000673 -0.000000189 0.000000372 6 7 0.000000776 -0.000000618 0.000000137 7 7 0.000001070 -0.000000504 0.000000437 8 7 -0.000000171 0.000000021 -0.000000009 9 7 -0.000000386 -0.000002072 -0.000001132 10 6 0.000000948 -0.000000759 0.000000194 11 6 0.000000959 -0.000000123 0.000000484 12 6 0.000000493 0.000000189 0.000000380 13 6 0.000000048 0.000000339 0.000000213 14 6 -0.000000201 0.000000666 0.000000153 15 6 -0.000000634 0.000000804 -0.000000009 16 6 -0.000000074 0.000000398 0.000000194 17 6 -0.000000002 0.000000275 0.000000096 18 6 -0.000000141 0.000000005 -0.000000219 19 6 -0.000000486 -0.000001658 -0.000001081 20 6 -0.000000195 -0.000000479 -0.000000326 21 6 -0.000000042 -0.000000635 -0.000000298 22 6 0.000000010 -0.000001087 -0.000000526 23 6 -0.000000279 -0.000001312 -0.000000723 24 6 -0.000000473 -0.000001160 -0.000000701 25 6 -0.000000381 -0.000000757 -0.000000557 26 6 -0.000000036 0.000000517 0.000000299 27 6 -0.000000140 0.000000319 -0.000000049 28 6 -0.000000288 0.000000561 0.000000032 29 6 -0.000000132 0.000000893 0.000000382 30 6 0.000000138 0.000001082 0.000000470 31 6 0.000000072 0.000000972 0.000000404 32 1 0.000001030 -0.000001149 0.000000092 33 1 0.000000900 0.000000195 0.000000617 34 1 -0.000000177 -0.000000161 -0.000000142 35 1 -0.000000064 0.000000950 0.000000390 36 1 0.000000039 0.000000295 0.000000130 37 1 0.000000137 -0.000000426 -0.000000122 38 1 0.000000034 -0.000001150 -0.000000512 39 1 -0.000000646 -0.000001345 -0.000000955 40 1 -0.000000536 -0.000000619 -0.000000574 41 1 -0.000000319 0.000000027 -0.000000165 42 1 -0.000000163 0.000001032 0.000000395 43 1 0.000000210 0.000001381 0.000000746 44 1 0.000000631 0.000000469 0.000000574 45 1 0.000000536 0.000000043 0.000000349 46 1 -0.000000803 0.000000539 -0.000000232 47 1 -0.000000806 0.000001047 -0.000000003 48 1 -0.000000695 0.000001011 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.23D-11 DEPred=-2.87D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.14157029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 -0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 -0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54388 0.00000 0.00000 0.00001 0.00001 0.54389 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92947 -0.00000 0.00000 0.00000 0.00000 0.92948 D31 3.04398 -0.00000 0.00000 0.00000 0.00000 3.04399 D32 -1.12505 0.00000 0.00000 0.00000 0.00000 -1.12504 D33 3.05784 0.00000 0.00000 0.00000 0.00000 3.05785 D34 -1.11083 -0.00000 0.00000 0.00000 0.00000 -1.11083 D35 1.00332 0.00000 0.00000 0.00000 0.00000 1.00333 D36 -1.13853 -0.00000 0.00000 0.00000 0.00000 -1.13853 D37 0.97598 -0.00000 0.00000 0.00000 0.00000 0.97598 D38 3.09013 0.00000 0.00000 0.00000 0.00000 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 -0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07152 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10325 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 -0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00000 -0.00000 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76927 D66 1.34383 0.00000 0.00000 -0.00000 -0.00000 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86769 0.00000 0.00000 -0.00000 -0.00000 -2.86769 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86931 -0.00000 0.00000 -0.00003 -0.00003 2.86928 D74 -0.27337 -0.00000 0.00000 -0.00003 -0.00003 -0.27340 D75 -0.28803 -0.00000 0.00000 -0.00003 -0.00003 -0.28807 D76 2.85247 -0.00000 0.00000 -0.00003 -0.00003 2.85244 D77 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.120302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979469 6.699240 2 9 0 -1.993318 10.817163 2.790036 3 9 0 2.391340 9.345250 -0.041472 4 8 0 1.083782 8.428249 4.480558 5 7 0 1.110897 11.214544 5.090712 6 7 0 2.125528 10.941217 5.939050 7 7 0 2.681261 12.651168 4.565571 8 7 0 -0.489326 7.380097 6.492305 9 7 0 3.766279 4.199786 11.972321 10 6 0 3.039735 11.827508 5.584268 11 6 0 1.459748 12.231666 4.281616 12 6 0 -0.109701 10.439037 5.114165 13 6 0 -0.053192 9.196319 4.182570 14 6 0 -1.352525 8.344509 4.379675 15 6 0 -1.369738 7.119385 3.455919 16 6 0 -1.475306 7.895673 5.810240 17 6 0 -2.183646 7.277661 8.054297 18 6 0 -0.864028 7.030401 7.772165 19 6 0 2.981162 4.681837 11.262193 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110562 6.362922 10.063667 22 6 0 0.820043 5.787070 10.912858 23 6 0 2.016331 5.273695 10.389926 24 6 0 2.265904 5.345653 9.012282 25 6 0 1.325481 5.920913 8.171939 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709462 0.659614 29 6 0 0.339178 10.493159 0.044168 30 6 0 -0.779363 10.860559 0.785697 31 6 0 -0.891911 10.436116 2.099972 32 1 0 3.997283 11.884493 6.084727 33 1 0 0.801773 12.632179 3.523106 34 1 0 0.898481 7.980574 5.330078 35 1 0 -2.210875 8.979435 4.143984 36 1 0 -2.733840 7.070020 8.960871 37 1 0 -1.020644 6.776334 10.485672 38 1 0 0.630870 5.739818 11.979829 39 1 0 3.190852 4.948612 8.607836 40 1 0 1.513972 5.969749 7.105377 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462300 10.806144 -0.986510 43 1 0 -1.565888 11.471807 0.357052 44 1 0 -0.941709 11.087860 4.836175 45 1 0 -0.251743 10.115172 6.146552 46 1 0 -0.490036 6.497021 3.635559 47 1 0 -2.265116 6.519459 3.637545 48 1 0 -1.371465 7.427373 2.407521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927421 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884222 5.610090 2.852448 0.000000 6 N 5.938703 5.186190 6.195515 3.086655 1.350503 7 N 7.633020 5.326142 5.677851 4.515774 2.192192 8 N 2.556052 5.270883 7.406099 2.760510 4.384992 9 N 9.349223 12.699489 13.141442 9.011227 10.179117 10 C 7.218945 5.844669 6.183120 4.074173 2.083204 11 C 6.596114 4.018619 5.280943 3.827128 1.345686 12 C 4.088693 3.015390 5.833710 2.422628 1.446312 13 C 4.036802 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268614 17 C 1.714637 6.346397 9.526117 4.977103 5.927554 18 C 2.543225 6.358968 8.775470 4.072176 5.347669 19 C 8.188862 11.582967 12.242065 7.976605 9.179396 20 C 3.982864 7.642703 9.471929 4.748864 6.060383 21 C 4.699271 8.734458 10.829018 6.071502 7.054110 22 C 6.073827 9.959774 11.624413 6.958439 7.964889 23 C 6.764674 10.225735 11.204118 6.763245 8.012188 24 C 6.297184 9.316370 9.898635 5.606811 7.152386 25 C 4.981851 7.997036 8.962270 4.468943 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931794 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919645 6.823278 4.796610 3.125399 33 H 6.777000 3.412361 5.102631 4.320795 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249766 35 H 2.845820 2.292979 6.231553 3.357359 4.114144 36 H 2.448619 7.257318 10.605958 6.040880 6.851074 37 H 4.423459 8.746268 11.360534 6.574102 7.303886 38 H 6.770110 10.822112 12.673203 7.979465 8.812660 39 H 7.122447 9.755117 9.735511 5.795001 7.480526 40 H 4.926399 7.377038 7.952436 3.622010 5.632869 41 H 6.561008 4.513734 2.589559 2.251150 3.782912 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374186 2.555516 4.510069 5.769515 5.444162 44 H 4.150753 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572888 3.945792 5.962632 48 H 4.611349 3.467520 4.882062 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452542 6.445861 0.000000 9 N 9.194527 11.289955 7.632505 0.000000 10 C 1.321801 1.358184 5.749632 9.975833 0.000000 11 C 2.203544 1.322387 5.676597 11.356854 2.087248 12 C 2.434926 3.603325 3.376462 10.049168 3.473873 13 C 3.297986 4.422658 2.970480 10.011690 4.295825 14 C 4.612092 5.903669 2.477581 10.051326 5.733609 15 C 5.743625 6.945686 3.172182 10.364933 6.792625 16 C 4.717832 6.437467 1.305062 8.894102 5.991326 17 C 6.038617 8.044446 2.306737 7.760531 7.354309 18 C 5.252831 7.378641 1.378670 6.862467 6.560373 19 C 8.261223 10.413689 6.486658 1.163213 9.127041 20 C 5.643483 7.883089 2.462904 5.393121 6.869685 21 C 6.555406 8.807121 3.732658 4.832392 7.736348 22 C 7.280680 9.532473 4.877856 3.510305 8.355106 23 C 7.207151 9.422969 5.089862 2.592214 8.191103 24 C 6.385515 8.562495 4.252122 3.510836 7.373231 25 C 5.552416 7.755023 2.871222 4.833495 6.672524 26 C 4.023513 4.382584 4.427012 11.345338 4.659429 27 C 4.397567 4.502679 5.181883 11.508992 4.787734 28 C 5.483262 5.080320 6.531367 12.821914 5.635111 29 C 6.175875 5.530410 7.208054 13.915186 6.306045 30 C 5.916243 5.428595 6.690523 13.790189 6.208606 31 C 4.909031 4.873725 5.365996 12.571947 5.434532 32 H 2.101061 2.151171 6.370664 9.683587 1.081944 33 H 3.232408 2.149318 6.169882 12.299707 3.147119 34 H 3.262192 5.057394 1.907184 8.163211 4.410044 35 H 5.086771 6.131261 3.322081 10.947798 6.144497 36 H 6.908765 8.932593 3.350793 7.717423 8.207881 37 H 6.922168 9.124986 4.073550 5.635899 8.125564 38 H 8.110461 10.341281 5.835947 3.493214 9.152366 39 H 6.645950 8.713723 4.891963 3.494513 7.515584 40 H 5.142938 7.242551 2.525499 5.647372 6.241399 41 H 4.189001 4.576930 4.923687 10.699240 4.595897 42 H 7.123759 6.257276 8.281066 14.916151 7.131723 43 H 6.713179 6.094326 7.452677 14.704720 6.975821 44 H 3.262787 3.955133 4.085942 10.978857 4.118085 45 H 2.525238 4.187278 2.767061 9.223659 3.752611 46 H 5.647843 6.985384 2.990120 9.638211 6.683626 47 H 6.642788 7.932575 3.470415 10.546427 7.752843 48 H 6.086687 6.954841 4.179218 11.326921 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681094 4.387798 4.270111 3.670762 4.346681 19 C 10.394377 8.972013 8.927985 8.919925 9.263363 20 C 7.400316 5.369016 5.282775 4.933532 5.478279 21 C 8.386903 6.411886 6.528303 6.146294 6.769055 22 C 9.269057 7.492000 7.594887 7.344592 7.885186 23 C 9.275483 7.683386 7.628969 7.543355 7.934260 24 C 8.393227 6.839691 6.597875 6.599031 6.872932 25 C 7.414732 5.641203 5.342668 5.237060 5.562499 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093406 30 C 4.372071 4.400201 3.851722 4.424443 4.634114 31 C 3.676123 3.114037 2.564714 3.127944 3.614915 32 H 3.132222 4.460789 5.220233 6.637705 7.643415 33 H 1.081055 2.858693 3.601526 4.874303 5.925443 34 H 4.414304 2.665913 1.923667 2.470373 3.065769 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747481 5.877005 4.951738 5.671659 37 H 8.625734 6.564929 6.820659 6.312885 7.046771 38 H 10.104139 8.352751 8.556436 8.275301 8.863560 39 H 8.646142 7.296859 6.939007 7.074725 7.214810 40 H 6.869365 5.155170 4.627047 4.613647 4.791241 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138419 5.438442 6.176502 6.056709 43 H 5.013389 5.081065 4.701136 5.099707 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223401 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290408 6.763000 27 C 4.872032 7.236117 6.550269 10.519517 7.365487 28 C 6.126820 8.529473 7.903283 11.853599 8.745242 29 C 6.579276 8.992566 8.553381 12.907193 9.546558 30 C 5.875450 8.224458 7.967936 12.730872 9.097428 31 C 4.534345 6.862828 6.616150 11.491680 7.770009 32 H 6.777555 7.956506 7.074037 8.928433 7.173703 33 H 5.731541 7.623338 7.225601 11.307128 8.092886 34 H 2.423351 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264660 4.333177 9.802831 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866405 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675957 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752748 6.897545 42 H 7.643361 10.059196 9.629629 13.924170 10.616585 43 H 6.521824 8.787495 8.671942 13.627232 9.876278 44 H 3.379880 5.139682 5.008896 9.885330 6.130763 45 H 2.556636 3.927239 3.540242 8.132809 4.485810 46 H 2.766988 4.796140 4.187585 8.573777 5.083939 47 H 2.690422 4.482099 4.395360 9.435865 5.582052 48 H 3.436362 5.706850 5.403191 10.241511 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077334 9.031112 7.922401 6.712252 27 C 8.698109 9.605296 9.359044 8.136740 7.052744 28 C 10.081358 10.988515 10.717452 9.472962 8.413599 29 C 10.846727 11.853562 11.708559 10.518372 9.377574 30 C 10.332316 11.439309 11.457319 10.361686 9.131651 31 C 8.978968 10.109965 10.189789 9.146838 7.884965 32 H 7.949472 8.401445 8.133975 7.370528 6.859976 33 H 9.105761 10.072949 10.137833 9.239491 8.180894 34 H 5.103120 5.998754 5.846267 4.729829 3.535634 35 H 6.804418 8.074362 8.403188 7.546274 6.171288 36 H 2.932189 4.252799 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247572 9.040130 8.662783 7.388713 6.406043 42 H 11.923792 12.919522 12.745442 11.534547 10.415746 43 H 11.065128 12.224318 12.325073 11.274990 10.012238 44 H 7.095246 8.253983 8.567302 7.791123 6.554756 45 H 5.426150 6.526781 6.825707 6.107313 4.917483 46 H 6.440695 7.428285 7.307522 6.150610 4.920036 47 H 6.779503 7.936296 8.091809 7.127115 5.814755 48 H 7.831954 8.934991 8.935003 7.822204 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616164 6.435962 7.197631 7.207253 33 H 3.174615 3.708387 4.122271 4.110037 3.623815 34 H 3.195848 3.611658 4.996593 5.879349 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106817 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340701 9.143846 10.514471 11.166418 10.527517 38 H 10.055656 10.629285 12.014871 12.850655 12.390292 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313709 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937863 4.995766 4.060098 45 H 3.463043 4.490916 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926326 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041096 4.991186 0.000000 35 H 2.835413 7.123698 4.775362 3.474571 0.000000 36 H 7.860995 8.761243 8.544441 5.215892 5.207856 37 H 9.150439 8.404831 9.278440 5.631463 6.818160 38 H 11.044712 9.156528 10.911004 7.022236 8.942657 39 H 9.441078 7.424477 9.518371 5.019109 8.084069 40 H 7.126766 6.495595 7.597886 2.752078 5.630502 41 H 3.369655 5.280514 4.270776 3.172617 4.523839 42 H 3.390749 7.978805 4.877118 6.933497 6.066687 43 H 2.136509 7.995339 4.120216 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556437 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426932 6.270693 2.645809 3.063032 47 H 4.426062 8.601740 6.839902 3.874000 2.512152 48 H 3.062204 7.887409 5.749565 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312209 0.000000 38 H 4.712199 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764175 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804027 10.085844 7.324224 5.425741 42 H 11.096140 12.249467 13.921998 11.567504 9.485534 43 H 9.734760 11.177374 13.144215 11.543573 9.235695 44 H 6.030580 7.107200 9.061256 8.306254 6.113486 45 H 4.832613 5.528743 7.345056 6.678527 4.606694 46 H 5.807059 6.876307 8.453202 6.377307 4.041497 47 H 5.372209 6.965023 8.865004 7.545790 5.158445 48 H 6.702997 8.111932 9.924025 8.087206 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904938 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660467608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000026 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3306 3041. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2820 2699. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000113 0.000000713 0.000000347 2 9 0.000000351 0.000001090 0.000000679 3 9 -0.000000445 0.000000327 -0.000000123 4 8 -0.000000154 -0.000000071 -0.000000081 5 7 0.000000800 -0.000000147 0.000000339 6 7 0.000000675 -0.000000562 0.000000253 7 7 0.000001053 -0.000000542 0.000000338 8 7 -0.000000145 0.000000061 -0.000000102 9 7 -0.000000408 -0.000002075 -0.000001147 10 6 0.000000962 -0.000000811 0.000000200 11 6 0.000000814 -0.000000108 0.000000473 12 6 0.000000550 0.000000210 0.000000349 13 6 0.000000008 0.000000281 0.000000187 14 6 -0.000000154 0.000000610 0.000000176 15 6 -0.000000691 0.000000847 -0.000000029 16 6 -0.000000278 0.000000536 0.000000077 17 6 -0.000000033 0.000000299 0.000000102 18 6 -0.000000143 -0.000000079 -0.000000017 19 6 -0.000000335 -0.000001716 -0.000000949 20 6 -0.000000188 -0.000000462 -0.000000395 21 6 -0.000000034 -0.000000655 -0.000000271 22 6 -0.000000167 -0.000001023 -0.000000502 23 6 -0.000000267 -0.000001328 -0.000000767 24 6 -0.000000451 -0.000001126 -0.000000795 25 6 -0.000000403 -0.000000712 -0.000000560 26 6 -0.000000026 0.000000534 0.000000175 27 6 -0.000000220 0.000000327 0.000000039 28 6 -0.000000287 0.000000552 0.000000036 29 6 -0.000000102 0.000000889 0.000000329 30 6 0.000000066 0.000001088 0.000000585 31 6 0.000000100 0.000000920 0.000000438 32 1 0.000001043 -0.000001149 0.000000118 33 1 0.000000957 0.000000196 0.000000648 34 1 -0.000000186 -0.000000111 -0.000000177 35 1 -0.000000009 0.000000958 0.000000397 36 1 -0.000000004 0.000000282 0.000000140 37 1 0.000000127 -0.000000479 -0.000000116 38 1 0.000000015 -0.000001183 -0.000000502 39 1 -0.000000615 -0.000001329 -0.000000962 40 1 -0.000000500 -0.000000613 -0.000000567 41 1 -0.000000358 0.000000054 -0.000000169 42 1 -0.000000160 0.000001045 0.000000357 43 1 0.000000196 0.000001395 0.000000724 44 1 0.000000662 0.000000461 0.000000617 45 1 0.000000535 0.000000052 0.000000329 46 1 -0.000000789 0.000000537 -0.000000231 47 1 -0.000000784 0.000001040 -0.000000017 48 1 -0.000000692 0.000000978 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000025 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.14D-11 DEPred=-9.12D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.40036981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 -0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 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0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.981434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979473 6.699243 2 9 0 -1.993319 10.817166 2.790035 3 9 0 2.391334 9.345241 -0.041476 4 8 0 1.083781 8.428251 4.480559 5 7 0 1.110902 11.214544 5.090710 6 7 0 2.125526 10.941220 5.939056 7 7 0 2.681277 12.651155 4.565564 8 7 0 -0.489326 7.380103 6.492308 9 7 0 3.766281 4.199787 11.972321 10 6 0 3.039741 11.827503 5.584271 11 6 0 1.459763 12.231657 4.281606 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053193 9.196322 4.182570 14 6 0 -1.352527 8.344514 4.379678 15 6 0 -1.369743 7.119389 3.455923 16 6 0 -1.475307 7.895680 5.810243 17 6 0 -2.183647 7.277663 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981164 4.681838 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110576 6.362893 10.063665 22 6 0 0.820029 5.787040 10.912855 23 6 0 2.016333 5.273696 10.389926 24 6 0 2.265919 5.345684 9.012286 25 6 0 1.325494 5.920943 8.171944 26 6 0 0.071827 9.645958 2.730733 27 6 0 1.188357 9.284802 1.974630 28 6 0 1.303025 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860557 0.785695 31 6 0 -0.891913 10.436116 2.099970 32 1 0 3.997285 11.884488 6.084735 33 1 0 0.801794 12.632166 3.523088 34 1 0 0.898479 7.980578 5.330080 35 1 0 -2.210876 8.979442 4.143988 36 1 0 -2.733842 7.070020 8.960873 37 1 0 -1.020670 6.776279 10.485668 38 1 0 0.630845 5.739764 11.979823 39 1 0 3.190877 4.948667 8.607842 40 1 0 1.513997 5.969802 7.105385 41 1 0 1.960990 8.672034 2.421736 42 1 0 0.462294 10.806136 -0.986514 43 1 0 -1.565891 11.471804 0.357050 44 1 0 -0.941705 11.087867 4.836171 45 1 0 -0.251743 10.115179 6.146550 46 1 0 -0.490042 6.497024 3.635562 47 1 0 -2.265122 6.519464 3.637552 48 1 0 -1.371472 7.427376 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927423 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447013 3.884225 5.610093 2.852446 0.000000 6 N 5.938701 5.186194 6.195529 3.086659 1.350503 7 N 7.633024 5.326148 5.677847 4.515765 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384991 9 N 9.349224 12.699491 13.141442 9.011227 10.179117 10 C 7.218945 5.844674 6.183129 4.074171 2.083204 11 C 6.596120 4.018624 5.280934 3.827119 1.345686 12 C 4.088697 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879162 2.439832 3.848522 15 C 3.715541 3.808649 5.597492 2.963575 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346399 9.526118 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072177 5.347671 19 C 8.188863 11.582969 12.242065 7.976605 9.179396 20 C 3.982864 7.642705 9.471930 4.748865 6.060385 21 C 4.699271 8.734469 10.829027 6.071513 7.054134 22 C 6.073827 9.959784 11.624421 6.958448 7.964909 23 C 6.764675 10.225737 11.204118 6.763246 8.012188 24 C 6.297185 9.316363 9.898626 5.606802 7.152366 25 C 4.981852 7.997028 8.962260 4.468931 6.128806 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683678 29 C 7.844067 3.617362 2.352956 4.949732 5.155928 30 C 6.931795 2.343703 3.610226 4.799942 4.715037 31 C 5.611424 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919650 6.823292 4.796609 3.125399 33 H 6.777010 3.412367 5.102610 4.320783 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249762 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448618 7.257321 10.605958 6.040881 6.851079 37 H 4.423457 8.746289 11.360550 6.574120 7.303928 38 H 6.770109 10.822127 12.673217 7.979478 8.812692 39 H 7.122449 9.755104 9.735494 5.794984 7.480490 40 H 4.926403 7.377021 7.952417 3.621984 5.632825 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125369 43 H 7.374187 2.555516 4.510069 5.769515 5.444166 44 H 4.150761 2.316429 6.159329 3.361936 2.072205 45 H 3.497295 3.846045 6.772764 2.721191 2.044555 46 H 4.208514 4.651707 5.471314 2.630699 5.189939 47 H 3.463536 4.388896 6.572887 3.945792 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452538 6.445856 0.000000 9 N 9.194525 11.289947 7.632506 0.000000 10 C 1.321801 1.358184 5.749627 9.975825 0.000000 11 C 2.203544 1.322387 5.676594 11.356850 2.087248 12 C 2.434926 3.603324 3.376464 10.049172 3.473873 13 C 3.297989 4.422655 2.970481 10.011692 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945682 3.172182 10.364934 6.792624 16 C 4.717829 6.437465 1.305063 8.894103 5.991323 17 C 6.038616 8.044450 2.306737 7.760532 7.354309 18 C 5.252830 7.378641 1.378670 6.862467 6.560370 19 C 8.261220 10.413682 6.486658 1.163213 9.127034 20 C 5.643482 7.883087 2.462904 5.393122 6.869682 21 C 6.555428 8.807145 3.732661 4.832392 7.736370 22 C 7.280698 9.532493 4.877858 3.510305 8.355125 23 C 7.207149 9.422964 5.089863 2.592214 8.191096 24 C 6.385490 8.562463 4.252120 3.510837 7.373199 25 C 5.552389 7.754990 2.871219 4.833496 6.672491 26 C 4.023521 4.382583 4.427012 11.345339 4.659434 27 C 4.397578 4.502675 5.181883 11.508992 4.787741 28 C 5.483274 5.080318 6.531367 12.821914 5.635120 29 C 6.175886 5.530413 7.208054 13.915187 6.306055 30 C 5.916252 5.428600 6.690524 13.790191 6.208614 31 C 4.909038 4.873729 5.365996 12.571948 5.434539 32 H 2.101061 2.151171 6.370658 9.683577 1.081944 33 H 3.232408 2.149318 6.169880 12.299704 3.147119 34 H 3.262192 5.057384 1.907184 8.163212 4.410039 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908764 8.932598 3.350793 7.717426 8.207882 37 H 6.922208 9.125032 4.073555 5.635898 8.125607 38 H 8.110492 10.341317 5.835950 3.493214 9.152400 39 H 6.645908 8.713669 4.891960 3.494514 7.515531 40 H 5.142887 7.242493 2.525494 5.647371 6.241341 41 H 4.189012 4.576922 4.923687 10.699240 4.595902 42 H 7.123771 6.257279 8.281066 14.916152 7.131734 43 H 6.713187 6.094333 7.452677 14.704721 6.975830 44 H 3.262786 3.955135 4.085946 10.978863 4.118085 45 H 2.525234 4.187278 2.767062 9.223665 3.752609 46 H 5.647846 6.985377 2.990121 9.638212 6.683624 47 H 6.642789 7.932572 3.470415 10.546426 7.752842 48 H 6.086692 6.954838 4.179219 11.326922 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392949 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214548 4.789570 4.817715 3.915581 4.672532 18 C 6.681097 4.387803 4.270113 3.670762 4.346680 19 C 10.394374 8.972017 8.927987 8.919926 9.263363 20 C 7.400316 5.369021 5.282777 4.933532 5.478278 21 C 8.386928 6.411908 6.528315 6.146297 6.769050 22 C 9.269078 7.492019 7.594897 7.344595 7.885182 23 C 9.275481 7.683390 7.628971 7.543356 7.934261 24 C 8.393202 6.839680 6.597867 6.599029 6.872935 25 C 7.414706 5.641190 5.342658 5.237058 5.562503 26 C 3.319248 2.518466 1.525002 2.538023 2.997929 27 C 3.752300 3.588020 2.534615 3.622774 3.664303 28 C 4.416437 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601519 4.874300 5.925436 34 H 4.414296 2.665912 1.923667 2.470372 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131688 5.747487 5.877007 4.951738 5.671655 37 H 8.625779 6.564965 6.820679 6.312892 7.046765 38 H 10.104173 8.352778 8.556451 8.275306 8.863554 39 H 8.646099 7.296836 6.938992 7.074721 7.214816 40 H 6.869315 5.155139 4.627026 4.613642 4.791250 41 H 4.047377 3.828738 2.726234 3.862668 3.817596 42 H 5.547986 6.138419 5.438442 6.176502 6.056708 43 H 5.013392 5.081065 4.701136 5.099707 5.346495 44 H 2.717139 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091398 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710554 3.515002 2.171265 1.092978 48 H 5.882958 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944584 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550270 10.519518 7.365488 28 C 6.126820 8.529473 7.903284 11.853600 8.745243 29 C 6.579276 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224460 7.967937 12.730874 9.097429 31 C 4.534346 6.862830 6.616152 11.491682 7.770011 32 H 6.777551 7.956503 7.074032 8.928422 7.173697 33 H 5.731542 7.623348 7.225605 11.307126 8.092889 34 H 2.423350 4.173124 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035283 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897545 42 H 7.643361 10.059197 9.629630 13.924171 10.616586 43 H 6.521824 8.787497 8.671944 13.627233 9.876279 44 H 3.379883 5.139692 5.008904 9.885336 6.130770 45 H 2.556636 3.927246 3.540249 8.132815 4.485816 46 H 2.766988 4.796138 4.187584 8.573778 5.083938 47 H 2.690421 4.482094 4.395357 9.435864 5.582049 48 H 3.436362 5.706847 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031113 7.922393 6.712242 27 C 8.698119 9.605305 9.359045 8.136731 7.052734 28 C 10.081368 10.988523 10.717453 9.472954 8.413589 29 C 10.846737 11.853571 11.708560 10.518364 9.377565 30 C 10.332327 11.439318 11.457320 10.361678 9.131642 31 C 8.978979 10.109975 10.189791 9.146830 7.884957 32 H 7.949492 8.401462 8.133966 7.370491 6.859940 33 H 9.105786 10.072970 10.137832 9.239468 8.180870 34 H 5.103129 5.998762 5.846268 4.729820 3.535623 35 H 6.804423 8.074366 8.403189 7.546272 6.171285 36 H 2.932185 4.252796 5.275712 5.289007 4.291969 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662783 7.388703 6.406033 42 H 11.923802 12.919531 12.745443 11.534539 10.415737 43 H 11.065139 12.224328 12.325075 11.274983 10.012230 44 H 7.095270 8.254003 8.567308 7.791114 6.554745 45 H 5.426174 6.526802 6.825713 6.107303 4.917470 46 H 6.440690 7.428281 7.307522 6.150615 4.920041 47 H 6.779492 7.936286 8.091807 7.127121 5.814763 48 H 7.831951 8.934989 8.935003 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627572 5.616174 6.435975 7.197644 7.207264 33 H 3.174604 3.708369 4.122252 4.110024 3.623809 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766272 4.044026 5.002129 5.059903 4.106816 36 H 7.302182 8.312430 9.600722 10.033391 9.220719 37 H 8.340720 9.143865 10.514489 11.166437 10.527536 38 H 10.055671 10.629299 12.014886 12.850670 12.390307 39 H 8.144534 8.173840 9.455342 10.592928 10.578245 40 H 5.893348 6.117182 7.455033 8.467688 8.313692 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324184 3.653412 4.731922 5.436431 5.219757 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471506 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434949 5.041092 4.991175 0.000000 35 H 2.835413 7.123697 4.775363 3.474569 0.000000 36 H 7.860997 8.761241 8.544453 5.215892 5.207856 37 H 9.150459 8.404872 9.278486 5.631479 6.818169 38 H 11.044727 9.156561 10.911039 7.022248 8.942662 39 H 9.441063 7.424418 9.518330 5.019094 8.084064 40 H 7.126748 6.495533 7.597840 2.752052 5.630496 41 H 3.369655 5.280523 4.270756 3.172618 4.523839 42 H 3.390749 7.978820 4.877105 6.933498 6.066687 43 H 2.136509 7.995350 4.120215 6.556890 4.579167 44 H 2.813193 5.156272 2.673730 3.644924 2.556437 45 H 4.109456 4.603099 3.785197 2.558546 3.022972 46 H 4.246879 7.426932 6.270682 2.645811 3.063032 47 H 4.426061 8.601740 6.839898 3.874000 2.512153 48 H 3.062202 7.887413 5.749557 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312195 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302942 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804044 10.085858 7.324207 5.425719 42 H 11.096141 12.249485 13.922012 11.567488 9.485517 43 H 9.734761 11.177394 13.144230 11.543559 9.235679 44 H 6.030590 7.107239 9.061285 8.306234 6.113460 45 H 4.832620 5.528783 7.345086 6.678506 4.606664 46 H 5.807056 6.876300 8.453196 6.377315 4.041510 47 H 5.372202 6.965006 8.864990 7.545801 5.158462 48 H 6.702993 8.111928 9.924021 8.087210 5.702661 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089806 1.771797 0.000000 46 H 3.494510 6.390538 6.054299 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557342 5.128179 4.538684 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660262020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2144 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000746 0.000000323 2 9 0.000000268 0.000001126 0.000000689 3 9 -0.000000492 0.000000346 -0.000000093 4 8 -0.000000122 -0.000000024 -0.000000158 5 7 0.000000540 -0.000000116 0.000000280 6 7 0.000000949 -0.000000686 0.000000275 7 7 0.000000932 -0.000000598 0.000000465 8 7 -0.000000158 -0.000000013 0.000000063 9 7 -0.000000410 -0.000002057 -0.000001152 10 6 0.000000942 -0.000000694 0.000000138 11 6 0.000001151 0.000000003 0.000000426 12 6 0.000000420 0.000000096 0.000000372 13 6 0.000000064 0.000000341 0.000000176 14 6 -0.000000192 0.000000684 0.000000143 15 6 -0.000000628 0.000000800 -0.000000013 16 6 -0.000000143 0.000000437 0.000000117 17 6 0.000000060 0.000000262 0.000000080 18 6 -0.000000131 -0.000000026 -0.000000137 19 6 -0.000000282 -0.000001784 -0.000000901 20 6 -0.000000223 -0.000000464 -0.000000306 21 6 -0.000000027 -0.000000622 -0.000000391 22 6 -0.000000126 -0.000001021 -0.000000498 23 6 -0.000000375 -0.000001257 -0.000000783 24 6 -0.000000455 -0.000001151 -0.000000854 25 6 -0.000000451 -0.000000733 -0.000000534 26 6 -0.000000023 0.000000520 0.000000287 27 6 -0.000000160 0.000000330 -0.000000044 28 6 -0.000000265 0.000000533 0.000000061 29 6 -0.000000122 0.000000893 0.000000366 30 6 0.000000121 0.000001095 0.000000459 31 6 0.000000097 0.000000947 0.000000441 32 1 0.000001003 -0.000001157 0.000000092 33 1 0.000000899 0.000000167 0.000000641 34 1 -0.000000174 -0.000000172 -0.000000129 35 1 -0.000000062 0.000000945 0.000000396 36 1 0.000000047 0.000000297 0.000000128 37 1 0.000000151 -0.000000436 -0.000000121 38 1 0.000000046 -0.000001164 -0.000000488 39 1 -0.000000613 -0.000001358 -0.000000947 40 1 -0.000000526 -0.000000619 -0.000000574 41 1 -0.000000330 0.000000035 -0.000000170 42 1 -0.000000164 0.000001035 0.000000383 43 1 0.000000198 0.000001387 0.000000742 44 1 0.000000632 0.000000485 0.000000564 45 1 0.000000539 0.000000045 0.000000381 46 1 -0.000000806 0.000000539 -0.000000233 47 1 -0.000000809 0.000001047 0.000000000 48 1 -0.000000695 0.000001013 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 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 0.000000185 RMS 0.000000037 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= -6.18D-11 DEPred=-5.98D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.18314767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063655D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.685769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979473 6.699241 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391343 9.345252 -0.041471 4 8 0 1.083784 8.428250 4.480559 5 7 0 1.110895 11.214546 5.090711 6 7 0 2.125528 10.941222 5.939047 7 7 0 2.681255 12.651175 4.565569 8 7 0 -0.489325 7.380096 6.492305 9 7 0 3.766276 4.199778 11.972321 10 6 0 3.039732 11.827515 5.584265 11 6 0 1.459743 12.231671 4.281615 12 6 0 -0.109701 10.439037 5.114166 13 6 0 -0.053191 9.196319 4.182570 14 6 0 -1.352524 8.344508 4.379675 15 6 0 -1.369735 7.119384 3.455920 16 6 0 -1.475305 7.895673 5.810240 17 6 0 -2.183644 7.277665 8.054299 18 6 0 -0.864027 7.030402 7.772165 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110559 6.362927 10.063668 22 6 0 0.820045 5.787073 10.912859 23 6 0 2.016330 5.273691 10.389925 24 6 0 2.265900 5.345643 9.012280 25 6 0 1.325477 5.920905 8.171939 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188363 9.284806 1.974633 28 6 0 1.303032 9.709463 0.659615 29 6 0 0.339179 10.493159 0.044168 30 6 0 -0.779362 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099972 32 1 0 3.997280 11.884502 6.084722 33 1 0 0.801766 12.632182 3.523106 34 1 0 0.898482 7.980574 5.330079 35 1 0 -2.210874 8.979433 4.143983 36 1 0 -2.733838 7.070025 8.960873 37 1 0 -1.020638 6.776345 10.485673 38 1 0 0.630874 5.739825 11.979831 39 1 0 3.190845 4.948596 8.607834 40 1 0 1.513967 5.969737 7.105375 41 1 0 1.960997 8.672039 2.421739 42 1 0 0.462302 10.806143 -0.986510 43 1 0 -1.565888 11.471805 0.357051 44 1 0 -0.941711 11.087859 4.836176 45 1 0 -0.251742 10.115172 6.146553 46 1 0 -0.490033 6.497020 3.635561 47 1 0 -2.265113 6.519457 3.637545 48 1 0 -1.371462 7.427371 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246567 4.795765 0.000000 5 N 5.447007 3.884220 5.610089 2.852450 0.000000 6 N 5.938702 5.186189 6.195512 3.086656 1.350503 7 N 7.633017 5.326139 5.677851 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141443 9.011228 10.179125 10 C 7.218943 5.844667 6.183118 4.074175 2.083204 11 C 6.596110 4.018616 5.280944 3.827131 1.345687 12 C 4.088689 3.015390 5.833710 2.422629 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715546 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233801 7.162037 2.932682 4.268615 17 C 1.714637 6.346395 9.526117 4.977102 5.927552 18 C 2.543225 6.358967 8.775470 4.072176 5.347670 19 C 8.188862 11.582969 12.242066 7.976606 9.179403 20 C 3.982864 7.642703 9.471930 4.748865 6.060386 21 C 4.699271 8.734456 10.829017 6.071501 7.054110 22 C 6.073827 9.959773 11.624412 6.958438 7.964890 23 C 6.764674 10.225736 11.204118 6.763246 8.012194 24 C 6.297184 9.316372 9.898637 5.606814 7.152396 25 C 4.981850 7.997038 8.962272 4.468946 6.128838 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844066 3.617362 2.352955 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799942 4.715032 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006677 6.919642 6.823275 4.796611 3.125399 33 H 6.776995 3.412358 5.102635 4.320798 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231553 3.357359 4.114143 36 H 2.448619 7.257317 10.605958 6.040880 6.851072 37 H 4.423459 8.746265 11.360531 6.574099 7.303881 38 H 6.770110 10.822110 12.673202 7.979463 8.812659 39 H 7.122446 9.755121 9.735515 5.795006 7.480540 40 H 4.926399 7.377041 7.952440 3.622016 5.632883 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125364 43 H 7.374185 2.555516 4.510069 5.769515 5.444160 44 H 4.150747 2.316429 6.159332 3.361936 2.072204 45 H 3.497289 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463544 4.388896 6.572888 3.945792 5.962633 48 H 4.611351 3.467521 4.882062 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194537 11.289968 7.632505 0.000000 10 C 1.321801 1.358184 5.749637 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356863 2.087248 12 C 2.434926 3.603325 3.376463 10.049172 3.473873 13 C 3.297986 4.422659 2.970481 10.011692 4.295825 14 C 4.612093 5.903669 2.477581 10.051326 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991328 17 C 6.038618 8.044445 2.306737 7.760531 7.354310 18 C 5.252834 7.378643 1.378670 6.862467 6.560377 19 C 8.261232 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555407 8.807122 3.732658 4.832393 7.736350 22 C 7.280683 9.532476 4.877855 3.510305 8.355111 23 C 7.207159 9.422979 5.089862 2.592215 8.191113 24 C 6.385528 8.562509 4.252122 3.510837 7.373247 25 C 5.552429 7.755036 2.871222 4.833496 6.672539 26 C 4.023512 4.382584 4.427012 11.345339 4.659427 27 C 4.397565 4.502679 5.181884 11.508993 4.787733 28 C 5.483259 5.080319 6.531368 12.821915 5.635108 29 C 6.175872 5.530408 7.208054 13.915188 6.306041 30 C 5.916241 5.428592 6.690524 13.790191 6.208602 31 C 4.909029 4.873723 5.365996 12.571948 5.434530 32 H 2.101061 2.151171 6.370669 9.683603 1.081944 33 H 3.232408 2.149318 6.169884 12.299715 3.147119 34 H 3.262195 5.057398 1.907185 8.163213 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932591 3.350793 7.717423 8.207882 37 H 6.922165 9.124981 4.073549 5.635899 8.125560 38 H 8.110461 10.341281 5.835947 3.493214 9.152367 39 H 6.645967 8.713743 4.891963 3.494513 7.515606 40 H 5.142955 7.242569 2.525499 5.647372 6.241418 41 H 4.188999 4.576931 4.923688 10.699241 4.595897 42 H 7.123756 6.257273 8.281066 14.916152 7.131720 43 H 6.713177 6.094321 7.452677 14.704721 6.975817 44 H 3.262788 3.955132 4.085942 10.978860 4.118085 45 H 2.525238 4.187278 2.767062 9.223661 3.752611 46 H 5.647844 6.985386 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752844 48 H 6.086686 6.954841 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681096 4.387797 4.270111 3.670762 4.346681 19 C 10.394385 8.972017 8.927987 8.919925 9.263360 20 C 7.400319 5.369017 5.282775 4.933532 5.478278 21 C 8.386903 6.411884 6.528301 6.146293 6.769054 22 C 9.269059 7.491999 7.594886 7.344591 7.885185 23 C 9.275490 7.683388 7.628970 7.543354 7.934258 24 C 8.393239 6.839696 6.597878 6.599031 6.872928 25 C 7.414743 5.641209 5.342671 5.237061 5.562496 26 C 3.319253 2.518465 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664305 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127944 3.614916 32 H 3.132222 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414308 2.665913 1.923667 2.470373 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131677 5.747478 5.877004 4.951738 5.671660 37 H 8.625729 6.564923 6.820655 6.312884 7.046771 38 H 10.104137 8.352748 8.556434 8.275301 8.863559 39 H 8.646158 7.296867 6.939011 7.074725 7.214806 40 H 6.869379 5.155178 4.627052 4.613648 4.791237 41 H 4.047391 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138419 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099707 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515002 2.171264 1.092978 48 H 5.882962 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774377 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944581 3.764670 2.452416 2.425327 25 C 4.161936 3.764116 2.486912 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290409 6.763000 27 C 4.872033 7.236117 6.550269 10.519518 7.365488 28 C 6.126820 8.529472 7.903283 11.853600 8.745243 29 C 6.579276 8.992565 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097428 31 C 4.534345 6.862827 6.616150 11.491682 7.770010 32 H 6.777558 7.956507 7.074041 8.928447 7.173711 33 H 5.731540 7.623335 7.225601 11.307135 8.092888 34 H 2.423351 4.173123 3.158014 7.099945 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829005 2.741439 2.729871 4.583051 2.163400 38 H 6.866405 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883544 4.634031 2.675958 3.408617 40 H 3.784488 4.035277 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924171 10.616585 43 H 6.521824 8.787494 8.671942 13.627233 9.876278 44 H 3.379877 5.139678 5.008894 9.885333 6.130763 45 H 2.556636 3.927237 3.540242 8.132811 4.485810 46 H 2.766988 4.796141 4.187585 8.573774 5.083937 47 H 2.690422 4.482101 4.395360 9.435862 5.582051 48 H 3.436362 5.706851 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036384 9.077333 9.031113 7.922403 6.712254 27 C 8.698107 9.605295 9.359045 8.136743 7.052747 28 C 10.081357 10.988514 10.717453 9.472964 8.413601 29 C 10.846726 11.853561 11.708559 10.518375 9.377576 30 C 10.332315 11.439308 11.457320 10.361688 9.131653 31 C 8.978966 10.109964 10.189790 9.146840 7.884968 32 H 7.949475 8.401451 8.133988 7.370547 6.859993 33 H 9.105759 10.072949 10.137838 9.239501 8.180902 34 H 5.103118 5.998753 5.846268 4.729831 3.535637 35 H 6.804418 8.074362 8.403188 7.546275 6.171289 36 H 2.932190 4.252799 5.275709 5.289000 4.291962 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247571 9.040129 8.662784 7.388715 6.406046 42 H 11.923790 12.919521 12.745442 11.534550 10.415748 43 H 11.065126 12.224317 12.325074 11.274992 10.012240 44 H 7.095243 8.253981 8.567303 7.791127 6.554759 45 H 5.426147 6.526779 6.825709 6.107317 4.917488 46 H 6.440695 7.428284 7.307518 6.150606 4.920031 47 H 6.779503 7.936295 8.091806 7.127110 5.814751 48 H 7.831953 8.934990 8.935000 7.822201 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435958 7.197627 7.207249 33 H 3.174616 3.708390 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044026 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340698 9.143844 10.514468 11.166415 10.527514 38 H 10.055654 10.629284 12.014870 12.850654 12.390290 39 H 8.144554 8.173861 9.455362 10.592947 10.578263 40 H 5.893373 6.117207 7.455056 8.467710 8.313713 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436435 5.219761 47 H 4.007321 4.726407 5.637008 5.956929 5.402375 48 H 2.666400 3.192202 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041101 4.991189 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761244 8.544437 5.215891 5.207856 37 H 9.150436 8.404828 9.278433 5.631460 6.818160 38 H 11.044710 9.156530 10.911002 7.022234 8.942656 39 H 9.441082 7.424501 9.518385 5.019113 8.084069 40 H 7.126770 6.495616 7.597898 2.752084 5.630502 41 H 3.369656 5.280513 4.270780 3.172617 4.523839 42 H 3.390749 7.978800 4.877119 6.933497 6.066687 43 H 2.136509 7.995334 4.120214 6.556890 4.579167 44 H 2.813195 5.156272 2.673724 3.644924 2.556435 45 H 4.109457 4.603101 3.785194 2.558545 3.022976 46 H 4.246882 7.426933 6.270694 2.645808 3.063032 47 H 4.426062 8.601742 6.839902 3.873999 2.512152 48 H 3.062204 7.887408 5.749566 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312211 0.000000 38 H 4.712200 2.456496 0.000000 39 H 6.302933 4.960195 4.306954 0.000000 40 H 4.764174 4.301308 4.959136 2.472252 0.000000 41 H 8.207813 8.804024 10.085842 7.324228 5.425746 42 H 11.096140 12.249464 13.921996 11.567507 9.485538 43 H 9.734758 11.177371 13.144213 11.543576 9.235698 44 H 6.030575 7.107194 9.061252 8.306261 6.113493 45 H 4.832610 5.528737 7.345053 6.678534 4.606702 46 H 5.807060 6.876308 8.453201 6.377302 4.041491 47 H 5.372211 6.965025 8.865004 7.545783 5.158438 48 H 6.702998 8.111932 9.924024 8.087202 5.702650 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824723 48 H 3.557341 5.128181 4.538686 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659259607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000021 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000126 0.000000705 0.000000349 2 9 0.000000377 0.000001086 0.000000654 3 9 -0.000000417 0.000000320 -0.000000149 4 8 -0.000000173 -0.000000067 -0.000000065 5 7 0.000000832 -0.000000222 0.000000425 6 7 0.000000556 -0.000000483 0.000000105 7 7 0.000001205 -0.000000457 0.000000336 8 7 -0.000000203 0.000000126 -0.000000239 9 7 -0.000000433 -0.000002058 -0.000001170 10 6 0.000000963 -0.000000860 0.000000252 11 6 0.000000688 -0.000000243 0.000000537 12 6 0.000000613 0.000000272 0.000000359 13 6 0.000000002 0.000000315 0.000000165 14 6 -0.000000180 0.000000611 0.000000212 15 6 -0.000000688 0.000000848 -0.000000025 16 6 -0.000000197 0.000000486 0.000000127 17 6 -0.000000123 0.000000310 0.000000130 18 6 -0.000000134 -0.000000062 -0.000000069 19 6 -0.000000359 -0.000001703 -0.000000971 20 6 -0.000000149 -0.000000489 -0.000000356 21 6 -0.000000042 -0.000000664 -0.000000245 22 6 -0.000000123 -0.000001046 -0.000000509 23 6 -0.000000261 -0.000001330 -0.000000754 24 6 -0.000000451 -0.000001131 -0.000000751 25 6 -0.000000381 -0.000000715 -0.000000577 26 6 -0.000000016 0.000000536 0.000000139 27 6 -0.000000280 0.000000341 0.000000092 28 6 -0.000000273 0.000000530 0.000000072 29 6 -0.000000107 0.000000904 0.000000295 30 6 0.000000026 0.000001095 0.000000623 31 6 0.000000128 0.000000885 0.000000487 32 1 0.000001063 -0.000001139 0.000000116 33 1 0.000000940 0.000000223 0.000000611 34 1 -0.000000165 -0.000000112 -0.000000188 35 1 0.000000001 0.000000943 0.000000401 36 1 -0.000000008 0.000000281 0.000000152 37 1 0.000000125 -0.000000479 -0.000000116 38 1 0.000000015 -0.000001185 -0.000000505 39 1 -0.000000617 -0.000001322 -0.000000958 40 1 -0.000000503 -0.000000608 -0.000000563 41 1 -0.000000356 0.000000056 -0.000000178 42 1 -0.000000157 0.000001047 0.000000344 43 1 0.000000197 0.000001398 0.000000717 44 1 0.000000672 0.000000448 0.000000628 45 1 0.000000540 0.000000064 0.000000290 46 1 -0.000000797 0.000000539 -0.000000235 47 1 -0.000000782 0.000001036 -0.000000021 48 1 -0.000000693 0.000000972 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000036 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= 3.46D-11 DEPred=-8.69D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.29445243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.545897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979473 6.699243 2 9 0 -1.993319 10.817166 2.790035 3 9 0 2.391333 9.345241 -0.041476 4 8 0 1.083780 8.428251 4.480558 5 7 0 1.110902 11.214543 5.090711 6 7 0 2.125526 10.941219 5.939058 7 7 0 2.681279 12.651152 4.565565 8 7 0 -0.489327 7.380103 6.492308 9 7 0 3.766283 4.199790 11.972321 10 6 0 3.039741 11.827500 5.584273 11 6 0 1.459765 12.231655 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352527 8.344514 4.379678 15 6 0 -1.369744 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183647 7.277662 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681841 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110577 6.362892 10.063664 22 6 0 0.820029 5.787040 10.912855 23 6 0 2.016333 5.273698 10.389926 24 6 0 2.265920 5.345687 9.012286 25 6 0 1.325495 5.920946 8.171944 26 6 0 0.071826 9.645958 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303025 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860557 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997285 11.884485 6.084738 33 1 0 0.801798 12.632164 3.523088 34 1 0 0.898479 7.980578 5.330079 35 1 0 -2.210876 8.979442 4.143988 36 1 0 -2.733843 7.070020 8.960872 37 1 0 -1.020671 6.776277 10.485667 38 1 0 0.630845 5.739763 11.979822 39 1 0 3.190879 4.948671 8.607842 40 1 0 1.513998 5.969805 7.105385 41 1 0 1.960990 8.672034 2.421736 42 1 0 0.462294 10.806136 -0.986514 43 1 0 -1.565891 11.471805 0.357050 44 1 0 -0.941705 11.087868 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490043 6.497024 3.635561 47 1 0 -2.265123 6.519464 3.637551 48 1 0 -1.371474 7.427376 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927424 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447013 3.884225 5.610093 2.852445 0.000000 6 N 5.938701 5.186195 6.195530 3.086659 1.350503 7 N 7.633024 5.326150 5.677847 4.515764 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384990 9 N 9.349224 12.699490 13.141441 9.011227 10.179114 10 C 7.218944 5.844675 6.183130 4.074170 2.083204 11 C 6.596121 4.018625 5.280933 3.827117 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879162 2.439833 3.848521 15 C 3.715541 3.808649 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188863 11.582969 12.242064 7.976605 9.179393 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734470 10.829027 6.071513 7.054133 22 C 6.073827 9.959784 11.624421 6.958448 7.964908 23 C 6.764675 10.225737 11.204117 6.763245 8.012186 24 C 6.297186 9.316362 9.898625 5.606800 7.152362 25 C 4.981853 7.997028 8.962259 4.468930 6.128803 26 C 5.267967 2.374883 3.627077 2.359820 3.018216 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683678 29 C 7.844067 3.617362 2.352956 4.949732 5.155928 30 C 6.931795 2.343703 3.610226 4.799942 4.715038 31 C 5.611424 1.354431 4.068847 3.688101 3.682628 32 H 8.006675 6.919651 6.823294 4.796609 3.125399 33 H 6.777011 3.412368 5.102608 4.320781 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249762 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448618 7.257321 10.605958 6.040881 6.851079 37 H 4.423457 8.746290 11.360550 6.574121 7.303928 38 H 6.770109 10.822128 12.673216 7.979479 8.812691 39 H 7.122449 9.755103 9.735493 5.794982 7.480486 40 H 4.926403 7.377020 7.952415 3.621982 5.632821 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125369 43 H 7.374188 2.555516 4.510069 5.769515 5.444167 44 H 4.150762 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208514 4.651707 5.471313 2.630699 5.189939 47 H 3.463536 4.388896 6.572887 3.945792 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452537 6.445854 0.000000 9 N 9.194521 11.289942 7.632506 0.000000 10 C 1.321801 1.358184 5.749625 9.975820 0.000000 11 C 2.203544 1.322387 5.676593 11.356847 2.087248 12 C 2.434926 3.603324 3.376464 10.049171 3.473873 13 C 3.297990 4.422655 2.970480 10.011691 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172182 10.364935 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038614 8.044449 2.306737 7.760532 7.354308 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261216 10.413677 6.486659 1.163213 9.127028 20 C 5.643479 7.883084 2.462904 5.393122 6.869679 21 C 6.555426 8.807143 3.732661 4.832392 7.736368 22 C 7.280696 9.532491 4.877858 3.510305 8.355122 23 C 7.207145 9.422959 5.089863 2.592214 8.191092 24 C 6.385485 8.562457 4.252120 3.510837 7.373193 25 C 5.552385 7.754986 2.871219 4.833496 6.672486 26 C 4.023522 4.382583 4.427012 11.345338 4.659435 27 C 4.397579 4.502675 5.181883 11.508991 4.787741 28 C 5.483275 5.080318 6.531367 12.821913 5.635121 29 C 6.175887 5.530413 7.208054 13.915186 6.306056 30 C 5.916253 5.428601 6.690524 13.790190 6.208616 31 C 4.909039 4.873730 5.365996 12.571947 5.434540 32 H 2.101061 2.151171 6.370656 9.683570 1.081944 33 H 3.232408 2.149318 6.169879 12.299701 3.147119 34 H 3.262192 5.057383 1.907183 8.163212 4.410037 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908763 8.932598 3.350793 7.717427 8.207881 37 H 6.922207 9.125032 4.073556 5.635898 8.125606 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645903 8.713663 4.891960 3.494514 7.515524 40 H 5.142882 7.242488 2.525493 5.647372 6.241335 41 H 4.189013 4.576921 4.923687 10.699239 4.595902 42 H 7.123772 6.257280 8.281066 14.916151 7.131736 43 H 6.713188 6.094334 7.452677 14.704720 6.975832 44 H 3.262785 3.955135 4.085946 10.978862 4.118085 45 H 2.525234 4.187278 2.767062 9.223664 3.752609 46 H 5.647846 6.985376 2.990122 9.638213 6.683623 47 H 6.642789 7.932571 3.470415 10.546427 7.752841 48 H 6.086692 6.954838 4.179219 11.326923 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214548 4.789570 4.817715 3.915581 4.672532 18 C 6.681096 4.387803 4.270113 3.670762 4.346680 19 C 10.394370 8.972016 8.927986 8.919926 9.263364 20 C 7.400315 5.369020 5.282777 4.933532 5.478278 21 C 8.386927 6.411908 6.528315 6.146297 6.769051 22 C 9.269076 7.492019 7.594897 7.344595 7.885183 23 C 9.275478 7.683389 7.628971 7.543356 7.934261 24 C 8.393198 6.839678 6.597866 6.599029 6.872936 25 C 7.414702 5.641188 5.342657 5.237058 5.562504 26 C 3.319248 2.518466 1.525002 2.538023 2.997929 27 C 3.752300 3.588020 2.534615 3.622774 3.664303 28 C 4.416436 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925436 34 H 4.414294 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131688 5.747487 5.877007 4.951738 5.671655 37 H 8.625780 6.564966 6.820680 6.312892 7.046765 38 H 10.104172 8.352778 8.556451 8.275306 8.863554 39 H 8.646093 7.296834 6.938991 7.074721 7.214817 40 H 6.869311 5.155137 4.627024 4.613642 4.791252 41 H 4.047376 3.828738 2.726233 3.862668 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056708 43 H 5.013393 5.081065 4.701136 5.099707 5.346495 44 H 2.717139 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091397 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290409 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853599 8.745243 29 C 6.579276 8.992567 8.553382 12.907193 9.546559 30 C 5.875450 8.224460 7.967937 12.730873 9.097429 31 C 4.534346 6.862830 6.616152 11.491681 7.770011 32 H 6.777550 7.956501 7.074030 8.928416 7.173694 33 H 5.731542 7.623349 7.225605 11.307123 8.092887 34 H 2.423350 4.173124 3.158014 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269194 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787497 8.671944 13.627233 9.876279 44 H 3.379884 5.139692 5.008904 9.885335 6.130770 45 H 2.556636 3.927245 3.540248 8.132814 4.485816 46 H 2.766988 4.796138 4.187585 8.573779 5.083939 47 H 2.690421 4.482094 4.395357 9.435865 5.582050 48 H 3.436362 5.706847 5.403191 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031113 7.922392 6.712241 27 C 8.698119 9.605305 9.359044 8.136730 7.052733 28 C 10.081368 10.988523 10.717452 9.472952 8.413588 29 C 10.846737 11.853571 11.708559 10.518363 9.377565 30 C 10.332327 11.439318 11.457320 10.361677 9.131642 31 C 8.978979 10.109975 10.189790 9.146830 7.884956 32 H 7.949489 8.401458 8.133961 7.370485 6.859934 33 H 9.105786 10.072969 10.137829 9.239464 8.180867 34 H 5.103129 5.998762 5.846267 4.729819 3.535622 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932185 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388702 6.406031 42 H 11.923801 12.919531 12.745442 11.534538 10.415736 43 H 11.065139 12.224328 12.325074 11.274982 10.012229 44 H 7.095270 8.254003 8.567307 7.791113 6.554744 45 H 5.426175 6.526802 6.825712 6.107301 4.917469 46 H 6.440691 7.428282 7.307523 6.150616 4.920042 47 H 6.779492 7.936287 8.091808 7.127122 5.814764 48 H 7.831952 8.934989 8.935004 7.822208 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616175 6.435976 7.197646 7.207266 33 H 3.174603 3.708367 4.122250 4.110023 3.623809 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059903 4.106817 36 H 7.302182 8.312430 9.600722 10.033391 9.220720 37 H 8.340721 9.143865 10.514489 11.166437 10.527537 38 H 10.055671 10.629299 12.014885 12.850670 12.390307 39 H 8.144533 8.173839 9.455340 10.592926 10.578244 40 H 5.893347 6.117180 7.455032 8.467687 8.313691 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463044 4.490917 5.717378 6.142569 5.438082 46 H 3.324183 3.653412 4.731922 5.436430 5.219757 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041091 4.991174 0.000000 35 H 2.835413 7.123697 4.775364 3.474569 0.000000 36 H 7.860997 8.761239 8.544454 5.215892 5.207856 37 H 9.150460 8.404871 9.278487 5.631480 6.818169 38 H 11.044727 9.156558 10.911039 7.022248 8.942662 39 H 9.441062 7.424410 9.518325 5.019093 8.084064 40 H 7.126747 6.495527 7.597836 2.752050 5.630496 41 H 3.369655 5.280523 4.270753 3.172618 4.523839 42 H 3.390749 7.978822 4.877104 6.933498 6.066688 43 H 2.136509 7.995352 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673731 3.644924 2.556438 45 H 4.109456 4.603098 3.785197 2.558546 3.022971 46 H 4.246879 7.426931 6.270681 2.645811 3.063032 47 H 4.426061 8.601739 6.839898 3.874000 2.512153 48 H 3.062202 7.887413 5.749557 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302942 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804044 10.085857 7.324205 5.425717 42 H 11.096141 12.249486 13.922012 11.567487 9.485515 43 H 9.734762 11.177394 13.144230 11.543558 9.235678 44 H 6.030590 7.107240 9.061285 8.306233 6.113459 45 H 4.832620 5.528784 7.345086 6.678504 4.606662 46 H 5.807056 6.876300 8.453196 6.377317 4.041512 47 H 5.372202 6.965006 8.864990 7.545803 5.158464 48 H 6.702993 8.111928 9.924022 8.087211 5.702662 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089806 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410543 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660850995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000089 0.000000756 0.000000277 2 9 0.000000276 0.000001122 0.000000684 3 9 -0.000000481 0.000000343 -0.000000107 4 8 -0.000000156 -0.000000027 -0.000000136 5 7 0.000000696 -0.000000046 0.000000302 6 7 0.000000855 -0.000000668 0.000000175 7 7 0.000000935 -0.000000483 0.000000368 8 7 -0.000000213 0.000000025 0.000000017 9 7 -0.000000392 -0.000002068 -0.000001135 10 6 0.000000946 -0.000000822 0.000000278 11 6 0.000001006 -0.000000114 0.000000441 12 6 0.000000436 0.000000124 0.000000399 13 6 0.000000067 0.000000350 0.000000140 14 6 -0.000000207 0.000000691 0.000000177 15 6 -0.000000612 0.000000798 -0.000000019 16 6 -0.000000093 0.000000442 0.000000111 17 6 0.000000045 0.000000266 0.000000092 18 6 -0.000000119 -0.000000045 -0.000000115 19 6 -0.000000391 -0.000001722 -0.000000998 20 6 -0.000000220 -0.000000471 -0.000000292 21 6 -0.000000018 -0.000000630 -0.000000338 22 6 -0.000000044 -0.000001061 -0.000000529 23 6 -0.000000356 -0.000001267 -0.000000763 24 6 -0.000000463 -0.000001154 -0.000000768 25 6 -0.000000396 -0.000000764 -0.000000532 26 6 -0.000000023 0.000000523 0.000000277 27 6 -0.000000206 0.000000348 -0.000000014 28 6 -0.000000248 0.000000511 0.000000094 29 6 -0.000000135 0.000000908 0.000000340 30 6 0.000000099 0.000001104 0.000000468 31 6 0.000000142 0.000000911 0.000000485 32 1 0.000001034 -0.000001137 0.000000094 33 1 0.000000933 0.000000165 0.000000652 34 1 -0.000000164 -0.000000159 -0.000000149 35 1 -0.000000059 0.000000932 0.000000394 36 1 0.000000050 0.000000287 0.000000147 37 1 0.000000131 -0.000000432 -0.000000128 38 1 0.000000036 -0.000001166 -0.000000510 39 1 -0.000000630 -0.000001342 -0.000000948 40 1 -0.000000533 -0.000000605 -0.000000590 41 1 -0.000000324 0.000000038 -0.000000186 42 1 -0.000000162 0.000001035 0.000000376 43 1 0.000000199 0.000001388 0.000000737 44 1 0.000000638 0.000000473 0.000000561 45 1 0.000000533 0.000000049 0.000000368 46 1 -0.000000817 0.000000538 -0.000000239 47 1 -0.000000812 0.000001046 0.000000000 48 1 -0.000000697 0.000001009 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.96D-11 DEPred=-9.55D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.15017979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063655D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 -0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11646 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54388 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 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3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.892495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214546 5.090711 6 7 0 2.125527 10.941222 5.939049 7 7 0 2.681261 12.651170 4.565567 8 7 0 -0.489326 7.380098 6.492306 9 7 0 3.766277 4.199778 11.972320 10 6 0 3.039735 11.827512 5.584266 11 6 0 1.459748 12.231667 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981161 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110564 6.362916 10.063667 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273691 10.389925 24 6 0 2.265905 5.345655 9.012282 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884499 6.084725 33 1 0 0.801773 12.632178 3.523101 34 1 0 0.898481 7.980575 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070025 8.960873 37 1 0 -1.020647 6.776325 10.485672 38 1 0 0.630865 5.739806 11.979828 39 1 0 3.190854 4.948617 8.607836 40 1 0 1.513976 5.969757 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941710 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610090 2.852449 0.000000 6 N 5.938702 5.186190 6.195517 3.086656 1.350503 7 N 7.633018 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141443 9.011228 10.179124 10 C 7.218944 5.844669 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927554 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582969 12.242066 7.976606 9.179403 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699271 8.734461 10.829020 6.071505 7.054118 22 C 6.073827 9.959777 11.624415 6.958441 7.964897 23 C 6.764674 10.225736 11.204118 6.763246 8.012193 24 C 6.297184 9.316370 9.898634 5.606810 7.152388 25 C 4.981851 7.997035 8.962268 4.468942 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823280 4.796611 3.125399 33 H 6.776998 3.412360 5.102629 4.320794 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851074 37 H 4.423459 8.746273 11.360537 6.574106 7.303896 38 H 6.770110 10.822116 12.673206 7.979468 8.812670 39 H 7.122447 9.755116 9.735509 5.794999 7.480526 40 H 4.926400 7.377035 7.952433 3.622007 5.632866 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194535 11.289964 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975842 0.000000 11 C 2.203544 1.322386 5.676599 11.356861 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011692 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038617 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378643 1.378670 6.862467 6.560375 19 C 8.261230 10.413697 6.486658 1.163213 9.127049 20 C 5.643488 7.883093 2.462904 5.393121 6.869690 21 C 6.555415 8.807130 3.732659 4.832392 7.736358 22 C 7.280689 9.532483 4.877856 3.510305 8.355117 23 C 7.207158 9.422976 5.089862 2.592214 8.191110 24 C 6.385518 8.562497 4.252122 3.510837 7.373235 25 C 5.552418 7.755023 2.871221 4.833496 6.672526 26 C 4.023514 4.382583 4.427012 11.345339 4.659429 27 C 4.397568 4.502678 5.181884 11.508993 4.787735 28 C 5.483263 5.080319 6.531368 12.821915 5.635112 29 C 6.175876 5.530409 7.208054 13.915188 6.306045 30 C 5.916244 5.428594 6.690524 13.790191 6.208606 31 C 4.909031 4.873724 5.365996 12.571948 5.434532 32 H 2.101061 2.151171 6.370667 9.683598 1.081944 33 H 3.232408 2.149318 6.169883 12.299714 3.147119 34 H 3.262195 5.057394 1.907184 8.163213 4.410045 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932593 3.350793 7.717424 8.207882 37 H 6.922179 9.124998 4.073551 5.635899 8.125576 38 H 8.110472 10.341294 5.835948 3.493214 9.152379 39 H 6.645951 8.713722 4.891962 3.494513 7.515585 40 H 5.142935 7.242547 2.525498 5.647372 6.241396 41 H 4.189003 4.576929 4.923688 10.699241 4.595898 42 H 7.123760 6.257275 8.281066 14.916152 7.131724 43 H 6.713179 6.094324 7.452677 14.704721 6.975821 44 H 3.262787 3.955133 4.085943 10.978862 4.118085 45 H 2.525237 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985383 2.990119 9.638208 6.683626 47 H 6.642789 7.932574 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681096 4.387799 4.270111 3.670762 4.346680 19 C 10.394384 8.972018 8.927987 8.919925 9.263360 20 C 7.400319 5.369018 5.282776 4.933532 5.478278 21 C 8.386911 6.411892 6.528306 6.146294 6.769053 22 C 9.269066 7.492006 7.594890 7.344592 7.885183 23 C 9.275489 7.683389 7.628971 7.543355 7.934258 24 C 8.393229 6.839692 6.597875 6.599030 6.872930 25 C 7.414732 5.641203 5.342667 5.237060 5.562497 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715298 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747480 5.877005 4.951738 5.671659 37 H 8.625745 6.564936 6.820663 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646142 7.296858 6.939006 7.074724 7.214808 40 H 6.869361 5.155166 4.627044 4.613646 4.791240 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099707 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763000 27 C 4.872032 7.236117 6.550269 10.519518 7.365488 28 C 6.126820 8.529472 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956507 7.074040 8.928443 7.173708 33 H 5.731540 7.623338 7.225602 11.307134 8.092889 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675482 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130782 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924171 10.616585 43 H 6.521824 8.787494 8.671942 13.627233 9.876278 44 H 3.379879 5.139682 5.008897 9.885334 6.130765 45 H 2.556636 3.927239 3.540244 8.132813 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031113 7.922400 6.712250 27 C 8.698111 9.605298 9.359045 8.136739 7.052743 28 C 10.081360 10.988517 10.717453 9.472961 8.413597 29 C 10.846729 11.853565 11.708560 10.518372 9.377573 30 C 10.332319 11.439311 11.457320 10.361685 9.131650 31 C 8.978970 10.109968 10.189790 9.146837 7.884964 32 H 7.949482 8.401457 8.133984 7.370532 6.859978 33 H 9.105768 10.072957 10.137838 9.239492 8.180893 34 H 5.103122 5.998756 5.846268 4.729828 3.535633 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662784 7.388712 6.406042 42 H 11.923794 12.919524 12.745443 11.534546 10.415745 43 H 11.065130 12.224321 12.325075 11.274989 10.012237 44 H 7.095251 8.253988 8.567305 7.791124 6.554755 45 H 5.426156 6.526787 6.825711 6.107313 4.917483 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936292 8.091805 7.127112 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197631 7.207253 33 H 3.174613 3.708385 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144548 8.173855 9.455356 10.592941 10.578258 40 H 5.893365 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436433 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761243 8.544441 5.215892 5.207856 37 H 9.150443 8.404844 9.278450 5.631466 6.818163 38 H 11.044716 9.156542 10.911015 7.022238 8.942658 39 H 9.441076 7.424478 9.518369 5.019107 8.084068 40 H 7.126763 6.495592 7.597881 2.752074 5.630500 41 H 3.369655 5.280516 4.270774 3.172617 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270691 2.645808 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085847 7.324222 5.425738 42 H 11.096140 12.249471 13.922001 11.567502 9.485531 43 H 9.734759 11.177378 13.144219 11.543571 9.235692 44 H 6.030579 7.107208 9.061263 8.306253 6.113483 45 H 4.832613 5.528752 7.345064 6.678526 4.606691 46 H 5.807059 6.876305 8.453199 6.377305 4.041496 47 H 5.372208 6.965019 8.864999 7.545788 5.158444 48 H 6.702997 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659422009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000063 0.000000714 0.000000344 2 9 0.000000344 0.000001100 0.000000670 3 9 -0.000000442 0.000000328 -0.000000130 4 8 -0.000000155 -0.000000065 -0.000000088 5 7 0.000000768 -0.000000219 0.000000386 6 7 0.000000653 -0.000000503 0.000000159 7 7 0.000001142 -0.000000493 0.000000347 8 7 -0.000000189 0.000000092 -0.000000164 9 7 -0.000000387 -0.000002081 -0.000001130 10 6 0.000000952 -0.000000840 0.000000237 11 6 0.000000809 -0.000000170 0.000000525 12 6 0.000000554 0.000000222 0.000000362 13 6 0.000000015 0.000000319 0.000000173 14 6 -0.000000173 0.000000641 0.000000191 15 6 -0.000000673 0.000000833 -0.000000023 16 6 -0.000000164 0.000000462 0.000000137 17 6 -0.000000084 0.000000291 0.000000121 18 6 -0.000000143 -0.000000041 -0.000000103 19 6 -0.000000537 -0.000001602 -0.000001131 20 6 -0.000000177 -0.000000476 -0.000000359 21 6 -0.000000035 -0.000000673 -0.000000223 22 6 -0.000000004 -0.000001101 -0.000000552 23 6 -0.000000215 -0.000001355 -0.000000696 24 6 -0.000000467 -0.000001140 -0.000000637 25 6 -0.000000345 -0.000000738 -0.000000570 26 6 -0.000000023 0.000000530 0.000000185 27 6 -0.000000238 0.000000335 0.000000046 28 6 -0.000000273 0.000000532 0.000000065 29 6 -0.000000109 0.000000901 0.000000316 30 6 0.000000058 0.000001095 0.000000573 31 6 0.000000115 0.000000903 0.000000467 32 1 0.000001043 -0.000001139 0.000000104 33 1 0.000000930 0.000000209 0.000000609 34 1 -0.000000171 -0.000000123 -0.000000171 35 1 -0.000000020 0.000000950 0.000000395 36 1 0.000000005 0.000000285 0.000000148 37 1 0.000000114 -0.000000472 -0.000000123 38 1 0.000000002 -0.000001180 -0.000000525 39 1 -0.000000634 -0.000001306 -0.000000965 40 1 -0.000000512 -0.000000596 -0.000000575 41 1 -0.000000349 0.000000051 -0.000000177 42 1 -0.000000159 0.000001043 0.000000357 43 1 0.000000198 0.000001395 0.000000726 44 1 0.000000656 0.000000464 0.000000608 45 1 0.000000541 0.000000056 0.000000313 46 1 -0.000000799 0.000000541 -0.000000233 47 1 -0.000000790 0.000001040 -0.000000014 48 1 -0.000000694 0.000000984 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000035 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.23D-11 DEPred=-4.89D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.53058337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 -0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.120526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699243 2 9 0 -1.993318 10.817169 2.790036 3 9 0 2.391329 9.345236 -0.041478 4 8 0 1.083779 8.428251 4.480558 5 7 0 1.110906 11.214542 5.090710 6 7 0 2.125527 10.941218 5.939059 7 7 0 2.681286 12.651146 4.565561 8 7 0 -0.489327 7.380106 6.492309 9 7 0 3.766284 4.199793 11.972321 10 6 0 3.039745 11.827496 5.584272 11 6 0 1.459771 12.231650 4.281603 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344517 4.379679 15 6 0 -1.369748 7.119392 3.455924 16 6 0 -1.475308 7.895681 5.810245 17 6 0 -2.183649 7.277660 8.054299 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981167 4.681843 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110584 6.362877 10.063663 22 6 0 0.820022 5.787026 10.912853 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265927 5.345703 9.012289 25 6 0 1.325502 5.920961 8.171947 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188354 9.284799 1.974629 28 6 0 1.303022 9.709453 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997289 11.884480 6.084738 33 1 0 0.801806 12.632158 3.523082 34 1 0 0.898478 7.980579 5.330080 35 1 0 -2.210877 8.979445 4.143990 36 1 0 -2.733845 7.070017 8.960872 37 1 0 -1.020685 6.776249 10.485665 38 1 0 0.630832 5.739738 11.979819 39 1 0 3.190893 4.948700 8.607847 40 1 0 1.514011 5.969832 7.105389 41 1 0 1.960987 8.672031 2.421735 42 1 0 0.462292 10.806134 -0.986515 43 1 0 -1.565892 11.471806 0.357050 44 1 0 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6.346402 9.526117 4.977104 5.927561 18 C 2.543225 6.358971 8.775470 4.072177 5.347672 19 C 8.188863 11.582968 12.242063 7.976604 9.179391 20 C 3.982864 7.642705 9.471929 4.748865 6.060384 21 C 4.699270 8.734475 10.829031 6.071518 7.054144 22 C 6.073826 9.959788 11.624425 6.958452 7.964916 23 C 6.764675 10.225737 11.204117 6.763245 8.012184 24 C 6.297186 9.316359 9.898620 5.606795 7.152351 25 C 4.981853 7.997024 8.962254 4.468924 6.128790 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006678 6.919652 6.823298 4.796609 3.125399 33 H 6.777017 3.412369 5.102601 4.320776 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851083 37 H 4.423457 8.746299 11.360558 6.574130 7.303948 38 H 6.770108 10.822134 12.673223 7.979485 8.812706 39 H 7.122450 9.755096 9.735484 5.794973 7.480466 40 H 4.926405 7.377012 7.952405 3.621969 5.632798 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150767 2.316429 6.159329 3.361936 2.072205 45 H 3.497300 3.846045 6.772765 2.721191 2.044554 46 H 4.208512 4.651707 5.471311 2.630699 5.189938 47 H 3.463532 4.388896 6.572885 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445852 0.000000 9 N 9.194517 11.289937 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975815 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434925 3.603324 3.376464 10.049170 3.473873 13 C 3.297991 4.422653 2.970480 10.011691 4.295825 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364936 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044453 2.306736 7.760532 7.354310 18 C 5.252828 7.378640 1.378670 6.862467 6.560369 19 C 8.261213 10.413673 6.486658 1.163213 9.127024 20 C 5.643479 7.883084 2.462904 5.393122 6.869678 21 C 6.555437 8.807155 3.732663 4.832392 7.736380 22 C 7.280705 9.532500 4.877859 3.510305 8.355132 23 C 7.207143 9.422956 5.089863 2.592214 8.191089 24 C 6.385471 8.562441 4.252119 3.510836 7.373177 25 C 5.552370 7.754970 2.871218 4.833496 6.672469 26 C 4.023524 4.382582 4.427012 11.345338 4.659436 27 C 4.397582 4.502673 5.181883 11.508991 4.787743 28 C 5.483279 5.080317 6.531367 12.821913 5.635123 29 C 6.175890 5.530413 7.208054 13.915186 6.306059 30 C 5.916256 5.428601 6.690524 13.790190 6.208618 31 C 4.909041 4.873730 5.365997 12.571947 5.434541 32 H 2.101061 2.151171 6.370654 9.683564 1.081944 33 H 3.232408 2.149318 6.169878 12.299698 3.147119 34 H 3.262191 5.057379 1.907183 8.163212 4.410035 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908766 8.932603 3.350793 7.717427 8.207885 37 H 6.922228 9.125055 4.073558 5.635898 8.125628 38 H 8.110506 10.341332 5.835952 3.493214 9.152415 39 H 6.645879 8.713636 4.891958 3.494514 7.515497 40 H 5.142856 7.242459 2.525491 5.647371 6.241306 41 H 4.189017 4.576918 4.923686 10.699239 4.595903 42 H 7.123776 6.257280 8.281066 14.916150 7.131738 43 H 6.713190 6.094335 7.452678 14.704720 6.975834 44 H 3.262785 3.955136 4.085946 10.978861 4.118085 45 H 2.525233 4.187278 2.767062 9.223663 3.752609 46 H 5.647847 6.985373 2.990123 9.638215 6.683623 47 H 6.642789 7.932570 3.470416 10.546428 7.752841 48 H 6.086694 6.954836 4.179220 11.326924 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672530 18 C 6.681097 4.387805 4.270114 3.670763 4.346680 19 C 10.394367 8.972016 8.927986 8.919926 9.263365 20 C 7.400315 5.369022 5.282777 4.933532 5.478279 21 C 8.386939 6.411918 6.528320 6.146299 6.769049 22 C 9.269086 7.492026 7.594902 7.344596 7.885182 23 C 9.275476 7.683389 7.628971 7.543356 7.934262 24 C 8.393185 6.839670 6.597862 6.599028 6.872939 25 C 7.414689 5.641180 5.342652 5.237057 5.562507 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752296 3.588021 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414291 2.665912 1.923667 2.470373 3.065771 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131693 5.747492 5.877009 4.951738 5.671653 37 H 8.625802 6.564983 6.820689 6.312895 7.046762 38 H 10.104188 8.352790 8.556458 8.275308 8.863552 39 H 8.646071 7.296821 6.938983 7.074719 7.214822 40 H 6.869286 5.155120 4.627013 4.613639 4.791258 41 H 4.047372 3.828738 2.726233 3.862667 3.817595 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903284 11.853598 8.745243 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616153 11.491681 7.770011 32 H 6.777550 7.956504 7.074030 8.928411 7.173692 33 H 5.731542 7.623354 7.225607 11.307120 8.092888 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829013 2.741430 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675481 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035286 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269194 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671945 13.627232 9.876280 44 H 3.379886 5.139697 5.008907 9.885335 6.130772 45 H 2.556637 3.927250 3.540251 8.132814 4.485818 46 H 2.766988 4.796136 4.187585 8.573780 5.083940 47 H 2.690421 4.482091 4.395356 9.435866 5.582050 48 H 3.436362 5.706845 5.403191 10.241514 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036402 9.077348 9.031113 7.922387 6.712236 27 C 8.698123 9.605309 9.359044 8.136726 7.052728 28 C 10.081372 10.988527 10.717452 9.472948 8.413583 29 C 10.846742 11.853575 11.708559 10.518359 9.377560 30 C 10.332332 11.439322 11.457320 10.361673 9.131637 31 C 8.978984 10.109979 10.189790 9.146826 7.884952 32 H 7.949501 8.401468 8.133957 7.370466 6.859916 33 H 9.105798 10.072978 10.137828 9.239452 8.180854 34 H 5.103134 5.998766 5.846267 4.729815 3.535617 35 H 6.804424 8.074367 8.403189 7.546270 6.171284 36 H 2.932182 4.252795 5.275713 5.289009 4.291972 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040141 8.662782 7.388697 6.406026 42 H 11.923806 12.919535 12.745442 11.534534 10.415732 43 H 11.065144 12.224332 12.325075 11.274978 10.012225 44 H 7.095280 8.254011 8.567308 7.791106 6.554737 45 H 5.426185 6.526810 6.825713 6.107294 4.917460 46 H 6.440689 7.428281 7.307524 6.150620 4.920047 47 H 6.779488 7.936284 8.091809 7.127128 5.814770 48 H 7.831951 8.934989 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616178 6.435980 7.197649 7.207269 33 H 3.174599 3.708361 4.122244 4.110018 3.623806 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059903 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340730 9.143873 10.514497 11.166446 10.527546 38 H 10.055677 10.629306 12.014892 12.850676 12.390314 39 H 8.144525 8.173830 9.455332 10.592919 10.578236 40 H 5.893337 6.117170 7.455022 8.467678 8.313682 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995763 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731920 5.436429 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041090 4.991170 0.000000 35 H 2.835413 7.123697 4.775364 3.474569 0.000000 36 H 7.860999 8.761242 8.544460 5.215893 5.207856 37 H 9.150469 8.404894 9.278508 5.631488 6.818172 38 H 11.044734 9.156576 10.911055 7.022253 8.942664 39 H 9.441055 7.424379 9.518304 5.019085 8.084061 40 H 7.126738 6.495496 7.597813 2.752037 5.630493 41 H 3.369655 5.280526 4.270747 3.172618 4.523839 42 H 3.390749 7.978825 4.877099 6.933498 6.066688 43 H 2.136509 7.995354 4.120214 6.556890 4.579168 44 H 2.813193 5.156272 2.673733 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270677 2.645812 3.063032 47 H 4.426061 8.601739 6.839895 3.874001 2.512153 48 H 3.062201 7.887414 5.749553 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312188 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764189 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804052 10.085863 7.324196 5.425706 42 H 11.096142 12.249494 13.922019 11.567479 9.485507 43 H 9.734763 11.177403 13.144237 11.543550 9.235670 44 H 6.030595 7.107257 9.061297 8.306220 6.113444 45 H 4.832625 5.528802 7.345099 6.678491 4.606645 46 H 5.807054 6.876297 8.453194 6.377323 4.041520 47 H 5.372198 6.964998 8.864985 7.545811 5.158474 48 H 6.702991 8.111927 9.924020 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054297 4.766687 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661120221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000022 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000080 0.000000747 0.000000289 2 9 0.000000280 0.000001118 0.000000686 3 9 -0.000000476 0.000000344 -0.000000111 4 8 -0.000000143 -0.000000037 -0.000000131 5 7 0.000000617 -0.000000110 0.000000315 6 7 0.000000882 -0.000000669 0.000000173 7 7 0.000000984 -0.000000536 0.000000465 8 7 -0.000000246 0.000000062 -0.000000063 9 7 -0.000000431 -0.000002042 -0.000001172 10 6 0.000000953 -0.000000737 0.000000200 11 6 0.000001059 -0.000000080 0.000000443 12 6 0.000000416 0.000000123 0.000000409 13 6 0.000000050 0.000000350 0.000000134 14 6 -0.000000214 0.000000707 0.000000190 15 6 -0.000000606 0.000000788 -0.000000019 16 6 -0.000000011 0.000000421 0.000000115 17 6 -0.000000008 0.000000264 0.000000121 18 6 -0.000000146 -0.000000035 -0.000000118 19 6 -0.000000254 -0.000001810 -0.000000873 20 6 -0.000000197 -0.000000494 -0.000000241 21 6 -0.000000054 -0.000000609 -0.000000357 22 6 -0.000000123 -0.000001025 -0.000000510 23 6 -0.000000367 -0.000001262 -0.000000765 24 6 -0.000000455 -0.000001146 -0.000000864 25 6 -0.000000411 -0.000000753 -0.000000568 26 6 -0.000000044 0.000000539 0.000000270 27 6 -0.000000204 0.000000351 -0.000000014 28 6 -0.000000242 0.000000504 0.000000106 29 6 -0.000000148 0.000000917 0.000000340 30 6 0.000000107 0.000001100 0.000000462 31 6 0.000000152 0.000000902 0.000000498 32 1 0.000001011 -0.000001144 0.000000089 33 1 0.000000899 0.000000171 0.000000626 34 1 -0.000000166 -0.000000159 -0.000000147 35 1 -0.000000059 0.000000929 0.000000391 36 1 0.000000067 0.000000289 0.000000140 37 1 0.000000149 -0.000000429 -0.000000132 38 1 0.000000041 -0.000001163 -0.000000484 39 1 -0.000000613 -0.000001359 -0.000000952 40 1 -0.000000540 -0.000000610 -0.000000581 41 1 -0.000000322 0.000000039 -0.000000189 42 1 -0.000000161 0.000001035 0.000000374 43 1 0.000000197 0.000001388 0.000000739 44 1 0.000000643 0.000000477 0.000000549 45 1 0.000000539 0.000000048 0.000000368 46 1 -0.000000821 0.000000538 -0.000000241 47 1 -0.000000812 0.000001048 0.000000000 48 1 -0.000000696 0.000001010 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000032 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 3.64D-11 DEPred=-1.12D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.24664351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 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0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.001196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110898 11.214546 5.090711 6 7 0 2.125528 10.941221 5.939049 7 7 0 2.681262 12.651169 4.565567 8 7 0 -0.489326 7.380099 6.492306 9 7 0 3.766277 4.199779 11.972320 10 6 0 3.039735 11.827511 5.584266 11 6 0 1.459749 12.231666 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379676 15 6 0 -1.369738 7.119386 3.455921 16 6 0 -1.475306 7.895676 5.810242 17 6 0 -2.183645 7.277664 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981161 4.681832 11.262192 20 6 0 0.123641 6.433671 8.681928 21 6 0 -0.110565 6.362914 10.063667 22 6 0 0.820039 5.787060 10.912858 23 6 0 2.016330 5.273692 10.389925 24 6 0 2.265907 5.345658 9.012283 25 6 0 1.325484 5.920919 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884498 6.084726 33 1 0 0.801775 12.632177 3.523100 34 1 0 0.898481 7.980576 5.330079 35 1 0 -2.210875 8.979436 4.143985 36 1 0 -2.733840 7.070023 8.960873 37 1 0 -1.020650 6.776320 10.485671 38 1 0 0.630863 5.739802 11.979828 39 1 0 3.190857 4.948622 8.607837 40 1 0 1.513978 5.969761 7.105379 41 1 0 1.960995 8.672037 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490036 6.497021 3.635562 47 1 0 -2.265116 6.519460 3.637548 48 1 0 -1.371465 7.427373 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927421 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852448 0.000000 6 N 5.938702 5.186191 6.195518 3.086656 1.350503 7 N 7.633020 5.326142 5.677851 4.515773 2.192192 8 N 2.556052 5.270884 7.406099 2.760511 4.384994 9 N 9.349223 12.699491 13.141443 9.011228 10.179123 10 C 7.218944 5.844669 6.183122 4.074174 2.083204 11 C 6.596114 4.018619 5.280941 3.827127 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582969 12.242066 7.976606 9.179402 20 C 3.982864 7.642704 9.471930 4.748865 6.060387 21 C 4.699271 8.734461 10.829021 6.071505 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204118 6.763246 8.012193 24 C 6.297184 9.316369 9.898633 5.606810 7.152386 25 C 4.981851 7.997035 8.962268 4.468941 6.128826 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919645 6.823281 4.796611 3.125399 33 H 6.777000 3.412361 5.102627 4.320793 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249766 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423458 8.746274 11.360538 6.574107 7.303899 38 H 6.770110 10.822117 12.673207 7.979469 8.812672 39 H 7.122447 9.755115 9.735507 5.794998 7.480522 40 H 4.926400 7.377033 7.952431 3.622004 5.632861 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125366 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194534 11.289962 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975841 0.000000 11 C 2.203544 1.322386 5.676599 11.356860 2.087248 12 C 2.434926 3.603325 3.376464 10.049172 3.473873 13 C 3.297987 4.422658 2.970481 10.011692 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364932 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252833 7.378643 1.378670 6.862467 6.560375 19 C 8.261229 10.413696 6.486658 1.163213 9.127048 20 C 5.643487 7.883092 2.462904 5.393121 6.869690 21 C 6.555416 8.807131 3.732659 4.832392 7.736359 22 C 7.280690 9.532484 4.877857 3.510305 8.355118 23 C 7.207157 9.422975 5.089862 2.592214 8.191109 24 C 6.385515 8.562494 4.252121 3.510836 7.373231 25 C 5.552415 7.755020 2.871221 4.833495 6.672522 26 C 4.023514 4.382584 4.427012 11.345339 4.659429 27 C 4.397569 4.502678 5.181884 11.508993 4.787736 28 C 5.483264 5.080320 6.531367 12.821915 5.635113 29 C 6.175876 5.530410 7.208054 13.915188 6.306046 30 C 5.916245 5.428595 6.690524 13.790191 6.208606 31 C 4.909032 4.873725 5.365996 12.571948 5.434533 32 H 2.101061 2.151171 6.370666 9.683596 1.081944 33 H 3.232408 2.149318 6.169883 12.299713 3.147119 34 H 3.262194 5.057394 1.907184 8.163213 4.410045 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922182 9.125001 4.073551 5.635899 8.125579 38 H 8.110474 10.341296 5.835948 3.493214 9.152381 39 H 6.645946 8.713717 4.891962 3.494513 7.515580 40 H 5.142930 7.242542 2.525497 5.647372 6.241390 41 H 4.189003 4.576929 4.923688 10.699241 4.595899 42 H 7.123761 6.257276 8.281066 14.916152 7.131725 43 H 6.713180 6.094325 7.452677 14.704721 6.975822 44 H 3.262787 3.955133 4.085943 10.978862 4.118085 45 H 2.525237 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985383 2.990120 9.638209 6.683626 47 H 6.642789 7.932574 3.470414 10.546424 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681096 4.387799 4.270112 3.670762 4.346681 19 C 10.394383 8.972017 8.927987 8.919925 9.263361 20 C 7.400319 5.369018 5.282776 4.933532 5.478278 21 C 8.386913 6.411893 6.528307 6.146295 6.769053 22 C 9.269067 7.492007 7.594891 7.344593 7.885184 23 C 9.275488 7.683389 7.628971 7.543355 7.934259 24 C 8.393226 6.839691 6.597874 6.599030 6.872931 25 C 7.414730 5.641202 5.342666 5.237060 5.562498 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414304 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877005 4.951738 5.671658 37 H 8.625748 6.564939 6.820664 6.312887 7.046769 38 H 10.104152 8.352760 8.556441 8.275303 8.863557 39 H 8.646137 7.296856 6.939004 7.074724 7.214810 40 H 6.869356 5.155163 4.627042 4.613645 4.791242 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882960 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519518 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956507 7.074039 8.928441 7.173707 33 H 5.731541 7.623340 7.225603 11.307133 8.092889 34 H 2.423351 4.173124 3.158014 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829008 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059196 9.629629 13.924171 10.616586 43 H 6.521824 8.787495 8.671943 13.627233 9.876278 44 H 3.379880 5.139683 5.008898 9.885334 6.130766 45 H 2.556636 3.927240 3.540245 8.132813 4.485813 46 H 2.766988 4.796140 4.187584 8.573775 5.083938 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031113 7.922399 6.712250 27 C 8.698112 9.605299 9.359045 8.136739 7.052742 28 C 10.081361 10.988517 10.717453 9.472961 8.413597 29 C 10.846730 11.853565 11.708560 10.518371 9.377572 30 C 10.332320 11.439312 11.457320 10.361685 9.131649 31 C 8.978971 10.109968 10.189790 9.146837 7.884964 32 H 7.949483 8.401457 8.133983 7.370528 6.859974 33 H 9.105770 10.072958 10.137837 9.239490 8.180891 34 H 5.103123 5.998757 5.846268 4.729827 3.535632 35 H 6.804420 8.074364 8.403189 7.546273 6.171287 36 H 2.932188 4.252798 5.275710 5.289002 4.291965 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662784 7.388711 6.406041 42 H 11.923795 12.919525 12.745443 11.534546 10.415744 43 H 11.065131 12.224321 12.325075 11.274989 10.012236 44 H 7.095253 8.253990 8.567306 7.791123 6.554754 45 H 5.426158 6.526788 6.825711 6.107312 4.917482 46 H 6.440693 7.428283 7.307519 6.150609 4.920035 47 H 6.779499 7.936292 8.091806 7.127114 5.814755 48 H 7.831953 8.934989 8.935001 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435964 7.197633 7.207254 33 H 3.174613 3.708384 4.122267 4.110034 3.623813 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514476 11.166424 10.527522 38 H 10.055660 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173854 9.455354 10.592940 10.578257 40 H 5.893363 6.117197 7.455047 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041098 4.991184 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761244 8.544443 5.215892 5.207856 37 H 9.150445 8.404846 9.278453 5.631468 6.818163 38 H 11.044717 9.156544 10.911017 7.022239 8.942659 39 H 9.441075 7.424472 9.518365 5.019106 8.084067 40 H 7.126761 6.495586 7.597877 2.752072 5.630500 41 H 3.369655 5.280516 4.270772 3.172618 4.523839 42 H 3.390749 7.978807 4.877115 6.933497 6.066687 43 H 2.136509 7.995340 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673726 3.644924 2.556436 45 H 4.109457 4.603101 3.785195 2.558546 3.022975 46 H 4.246881 7.426933 6.270691 2.645809 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062203 7.887410 5.749563 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324220 5.425736 42 H 11.096140 12.249472 13.922002 11.567500 9.485530 43 H 9.734759 11.177379 13.144220 11.543570 9.235691 44 H 6.030581 7.107211 9.061265 8.306251 6.113481 45 H 4.832614 5.528755 7.345066 6.678524 4.606688 46 H 5.807058 6.876304 8.453199 6.377306 4.041498 47 H 5.372208 6.965018 8.864998 7.545790 5.158447 48 H 6.702996 8.111931 9.924023 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904938 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659324208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2083 977. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000729 0.000000345 2 9 0.000000356 0.000001096 0.000000661 3 9 -0.000000429 0.000000323 -0.000000140 4 8 -0.000000171 -0.000000061 -0.000000080 5 7 0.000000929 -0.000000252 0.000000472 6 7 0.000000488 -0.000000437 0.000000036 7 7 0.000001252 -0.000000398 0.000000294 8 7 -0.000000227 0.000000085 -0.000000107 9 7 -0.000000451 -0.000002044 -0.000001187 10 6 0.000000954 -0.000000933 0.000000320 11 6 0.000000590 -0.000000292 0.000000554 12 6 0.000000631 0.000000310 0.000000363 13 6 0.000000006 0.000000319 0.000000172 14 6 -0.000000171 0.000000633 0.000000170 15 6 -0.000000685 0.000000841 -0.000000025 16 6 -0.000000109 0.000000430 0.000000186 17 6 -0.000000048 0.000000285 0.000000122 18 6 -0.000000078 -0.000000035 -0.000000177 19 6 -0.000000238 -0.000001781 -0.000000859 20 6 -0.000000183 -0.000000475 -0.000000374 21 6 -0.000000046 -0.000000659 -0.000000296 22 6 -0.000000182 -0.000001024 -0.000000490 23 6 -0.000000313 -0.000001296 -0.000000802 24 6 -0.000000454 -0.000001116 -0.000000828 25 6 -0.000000421 -0.000000697 -0.000000570 26 6 -0.000000011 0.000000523 0.000000167 27 6 -0.000000265 0.000000337 0.000000076 28 6 -0.000000275 0.000000533 0.000000069 29 6 -0.000000104 0.000000903 0.000000304 30 6 0.000000039 0.000001098 0.000000599 31 6 0.000000123 0.000000887 0.000000475 32 1 0.000001078 -0.000001128 0.000000112 33 1 0.000000947 0.000000229 0.000000601 34 1 -0.000000169 -0.000000117 -0.000000183 35 1 -0.000000019 0.000000952 0.000000396 36 1 -0.000000012 0.000000284 0.000000150 37 1 0.000000126 -0.000000488 -0.000000112 38 1 0.000000019 -0.000001197 -0.000000489 39 1 -0.000000598 -0.000001323 -0.000000951 40 1 -0.000000498 -0.000000604 -0.000000548 41 1 -0.000000353 0.000000052 -0.000000179 42 1 -0.000000158 0.000001045 0.000000351 43 1 0.000000197 0.000001397 0.000000721 44 1 0.000000659 0.000000445 0.000000623 45 1 0.000000537 0.000000059 0.000000283 46 1 -0.000000795 0.000000541 -0.000000231 47 1 -0.000000789 0.000001036 -0.000000016 48 1 -0.000000693 0.000000980 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 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 0.000000251 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= -2.55D-11 DEPred=-1.00D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.72784969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 -0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13854 D37 0.97598 -0.00000 0.00000 -0.00001 -0.00001 0.97597 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10324 0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96355 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 0.00001 -1.76926 D66 1.34383 0.00000 0.00000 0.00001 0.00001 1.34384 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10390 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00004 0.00004 2.86932 D74 -0.27340 0.00000 0.00000 0.00004 0.00004 -0.27336 D75 -0.28806 0.00000 0.00000 0.00004 0.00004 -0.28802 D76 2.85245 0.00000 0.00000 0.00004 0.00004 2.85249 D77 3.13057 -0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02959 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.578170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817171 2.790037 3 9 0 2.391326 9.345233 -0.041480 4 8 0 1.083778 8.428251 4.480557 5 7 0 1.110908 11.214540 5.090711 6 7 0 2.125527 10.941215 5.939062 7 7 0 2.681294 12.651138 4.565561 8 7 0 -0.489328 7.380107 6.492309 9 7 0 3.766287 4.199800 11.972323 10 6 0 3.039749 11.827490 5.584275 11 6 0 1.459778 12.231646 4.281602 12 6 0 -0.109696 10.439044 5.114162 13 6 0 -0.053195 9.196324 4.182569 14 6 0 -1.352530 8.344518 4.379680 15 6 0 -1.369751 7.119394 3.455924 16 6 0 -1.475309 7.895682 5.810245 17 6 0 -2.183650 7.277657 8.054298 18 6 0 -0.864031 7.030404 7.772167 19 6 0 2.981169 4.681849 11.262194 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110589 6.362869 10.063662 22 6 0 0.820018 5.787019 10.912852 23 6 0 2.016335 5.273703 10.389927 24 6 0 2.265933 5.345716 9.012290 25 6 0 1.325507 5.920973 8.171949 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974627 28 6 0 1.303019 9.709452 0.659609 29 6 0 0.339169 10.493151 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891915 10.436118 2.099971 32 1 0 3.997292 11.884472 6.084743 33 1 0 0.801816 12.632154 3.523079 34 1 0 0.898477 7.980579 5.330079 35 1 0 -2.210878 8.979448 4.143991 36 1 0 -2.733846 7.070013 8.960870 37 1 0 -1.020694 6.776232 10.485663 38 1 0 0.630824 5.739723 11.979817 39 1 0 3.190903 4.948721 8.607850 40 1 0 1.514020 5.969850 7.105391 41 1 0 1.960985 8.672029 2.421733 42 1 0 0.462289 10.806133 -0.986516 43 1 0 -1.565892 11.471807 0.357050 44 1 0 -0.941700 11.087873 4.836170 45 1 0 -0.251743 10.115182 6.146549 46 1 0 -0.490050 6.497027 3.635560 47 1 0 -2.265130 6.519470 3.637554 48 1 0 -1.371482 7.427381 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447020 3.884228 5.610095 2.852443 0.000000 6 N 5.938704 5.186197 6.195539 3.086660 1.350503 7 N 7.633032 5.326154 5.677845 4.515757 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384986 9 N 9.349225 12.699489 13.141441 9.011226 10.179106 10 C 7.218949 5.844679 6.183136 4.074167 2.083204 11 C 6.596130 4.018629 5.280928 3.827110 1.345686 12 C 4.088705 3.015389 5.833711 2.422628 1.446312 13 C 4.036806 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715536 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346403 9.526117 4.977105 5.927563 18 C 2.543225 6.358972 8.775470 4.072177 5.347671 19 C 8.188864 11.582968 12.242063 7.976604 9.179386 20 C 3.982864 7.642705 9.471929 4.748865 6.060382 21 C 4.699270 8.734478 10.829034 6.071521 7.054148 22 C 6.073826 9.959790 11.624427 6.958455 7.964919 23 C 6.764675 10.225736 11.204116 6.763245 8.012180 24 C 6.297187 9.316356 9.898617 5.606792 7.152339 25 C 4.981854 7.997021 8.962251 4.468920 6.128779 26 C 5.267969 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683680 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931798 2.343703 3.610226 4.799942 4.715041 31 C 5.611427 1.354431 4.068847 3.688101 3.682631 32 H 8.006678 6.919655 6.823303 4.796607 3.125399 33 H 6.777023 3.412373 5.102595 4.320772 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249758 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851086 37 H 4.423456 8.746305 11.360563 6.574136 7.303959 38 H 6.770108 10.822138 12.673226 7.979489 8.812712 39 H 7.122451 9.755091 9.735479 5.794967 7.480449 40 H 4.926406 7.377007 7.952399 3.621960 5.632780 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125372 43 H 7.374191 2.555517 4.510069 5.769515 5.444170 44 H 4.150773 2.316428 6.159328 3.361936 2.072205 45 H 3.497303 3.846043 6.772765 2.721192 2.044554 46 H 4.208510 4.651706 5.471310 2.630699 5.189938 47 H 3.463528 4.388895 6.572885 3.945793 5.962632 48 H 4.611342 3.467517 4.882060 3.365635 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452532 6.445848 0.000000 9 N 9.194509 11.289926 7.632507 0.000000 10 C 1.321801 1.358184 5.749618 9.975804 0.000000 11 C 2.203544 1.322387 5.676589 11.356835 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473872 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364939 6.792623 16 C 4.717827 6.437464 1.305063 8.894103 5.991320 17 C 6.038616 8.044455 2.306736 7.760533 7.354310 18 C 5.252825 7.378638 1.378670 6.862468 6.560365 19 C 8.261206 10.413663 6.486659 1.163213 9.127013 20 C 5.643474 7.883079 2.462904 5.393122 6.869672 21 C 6.555440 8.807159 3.732663 4.832392 7.736382 22 C 7.280706 9.532501 4.877860 3.510305 8.355131 23 C 7.207136 9.422948 5.089863 2.592214 8.191079 24 C 6.385456 8.562424 4.252119 3.510837 7.373158 25 C 5.552355 7.754954 2.871217 4.833496 6.672452 26 C 4.023527 4.382583 4.427012 11.345338 4.659438 27 C 4.397586 4.502672 5.181883 11.508991 4.787745 28 C 5.483283 5.080317 6.531367 12.821913 5.635127 29 C 6.175894 5.530415 7.208054 13.915186 6.306063 30 C 5.916259 5.428605 6.690524 13.790189 6.208622 31 C 4.909043 4.873733 5.365996 12.571947 5.434544 32 H 2.101061 2.151172 6.370649 9.683550 1.081944 33 H 3.232408 2.149318 6.169876 12.299691 3.147119 34 H 3.262189 5.057375 1.907183 8.163211 4.410031 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932605 3.350793 7.717428 8.207885 37 H 6.922237 9.125066 4.073559 5.635898 8.125638 38 H 8.110510 10.341338 5.835953 3.493214 9.152419 39 H 6.645858 8.713611 4.891957 3.494514 7.515471 40 H 5.142833 7.242435 2.525489 5.647371 6.241281 41 H 4.189020 4.576915 4.923686 10.699239 4.595904 42 H 7.123780 6.257283 8.281066 14.916150 7.131743 43 H 6.713194 6.094340 7.452678 14.704720 6.975838 44 H 3.262784 3.955137 4.085947 10.978860 4.118085 45 H 2.525232 4.187278 2.767061 9.223662 3.752608 46 H 5.647847 6.985370 2.990125 9.638219 6.683621 47 H 6.642789 7.932569 3.470417 10.546432 7.752840 48 H 6.086695 6.954836 4.179221 11.326928 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214555 4.789577 4.817717 3.915581 4.672529 18 C 6.681096 4.387806 4.270114 3.670763 4.346680 19 C 10.394360 8.972014 8.927986 8.919927 9.263368 20 C 7.400312 5.369022 5.282777 4.933533 5.478280 21 C 8.386943 6.411923 6.528323 6.146300 6.769049 22 C 9.269088 7.492030 7.594904 7.344597 7.885182 23 C 9.275470 7.683388 7.628970 7.543356 7.934265 24 C 8.393171 6.839664 6.597859 6.599028 6.872943 25 C 7.414676 5.641173 5.342648 5.237056 5.562510 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752294 3.588021 2.534615 3.622773 3.664302 28 C 4.416432 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090118 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676125 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601514 4.874299 5.925431 34 H 4.414287 2.665911 1.923666 2.470373 3.065772 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131697 5.747495 5.877010 4.951738 5.671651 37 H 8.625813 6.564993 6.820695 6.312897 7.046760 38 H 10.104194 8.352797 8.556462 8.275309 8.863552 39 H 8.646051 7.296811 6.938977 7.074718 7.214827 40 H 6.869266 5.155108 4.627006 4.613638 4.791263 41 H 4.047368 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056706 43 H 5.013397 5.081065 4.701136 5.099707 5.346493 44 H 2.717141 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179014 46 H 6.091391 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515003 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365488 28 C 6.126820 8.529474 7.903284 11.853598 8.745243 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730873 9.097430 31 C 4.534346 6.862832 6.616153 11.491681 7.770011 32 H 6.777547 7.956502 7.074025 8.928398 7.173685 33 H 5.731543 7.623358 7.225607 11.307114 8.092886 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876280 44 H 3.379888 5.139702 5.008909 9.885334 6.130773 45 H 2.556637 3.927253 3.540252 8.132813 4.485818 46 H 2.766988 4.796135 4.187585 8.573784 5.083941 47 H 2.690420 4.482088 4.395356 9.435869 5.582050 48 H 3.436362 5.706844 5.403191 10.241517 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031113 7.922384 6.712233 27 C 8.698126 9.605311 9.359044 8.136722 7.052725 28 C 10.081375 10.988529 10.717452 9.472945 8.413580 29 C 10.846744 11.853577 11.708559 10.518356 9.377557 30 C 10.332335 11.439325 11.457320 10.361670 9.131634 31 C 8.978987 10.109981 10.189790 9.146822 7.884949 32 H 7.949502 8.401467 8.133945 7.370445 6.859897 33 H 9.105803 10.072981 10.137823 9.239440 8.180843 34 H 5.103137 5.998768 5.846267 4.729812 3.535612 35 H 6.804425 8.074368 8.403189 7.546269 6.171283 36 H 2.932180 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662782 7.388694 6.406022 42 H 11.923809 12.919537 12.745442 11.534531 10.415729 43 H 11.065147 12.224334 12.325074 11.274975 10.012222 44 H 7.095286 8.254016 8.567308 7.791101 6.554732 45 H 5.426191 6.526815 6.825712 6.107288 4.917454 46 H 6.440689 7.428282 7.307527 6.150625 4.920051 47 H 6.779486 7.936283 8.091812 7.127133 5.814775 48 H 7.831951 8.934990 8.935008 7.822214 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627577 5.616181 6.435985 7.197655 7.207274 33 H 3.174596 3.708356 4.122239 4.110016 3.623806 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312431 9.600722 10.033392 9.220721 37 H 8.340735 9.143878 10.514502 11.166451 10.527551 38 H 10.055681 10.629310 12.014896 12.850680 12.390318 39 H 8.144519 8.173825 9.455326 10.592913 10.578231 40 H 5.893330 6.117163 7.455016 8.467672 8.313676 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995762 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653409 4.731919 5.436427 5.219754 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471513 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434949 5.041086 4.991166 0.000000 35 H 2.835414 7.123696 4.775366 3.474569 0.000000 36 H 7.861000 8.761241 8.544466 5.215894 5.207856 37 H 9.150474 8.404903 9.278520 5.631493 6.818174 38 H 11.044738 9.156579 10.911062 7.022257 8.942665 39 H 9.441049 7.424350 9.518286 5.019079 8.084060 40 H 7.126732 6.495469 7.597795 2.752028 5.630491 41 H 3.369655 5.280528 4.270741 3.172618 4.523839 42 H 3.390749 7.978832 4.877097 6.933498 6.066688 43 H 2.136509 7.995359 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673735 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022969 46 H 4.246877 7.426930 6.270674 2.645813 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062201 7.887415 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312183 0.000000 38 H 4.712188 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804057 10.085867 7.324190 5.425698 42 H 11.096142 12.249499 13.922023 11.567474 9.485501 43 H 9.734764 11.177408 13.144241 11.543545 9.235665 44 H 6.030601 7.107268 9.061305 8.306212 6.113435 45 H 4.832628 5.528813 7.345106 6.678482 4.606634 46 H 5.807053 6.876296 8.453194 6.377329 4.041527 47 H 5.372196 6.964994 8.864982 7.545819 5.158483 48 H 6.702990 8.111926 9.924021 8.087220 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538671 0.000000 45 H 4.566521 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390534 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904942 4.824721 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661714143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000024 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000061 0.000000744 0.000000278 2 9 0.000000267 0.000001121 0.000000694 3 9 -0.000000486 0.000000348 -0.000000103 4 8 -0.000000139 -0.000000041 -0.000000133 5 7 0.000000570 -0.000000055 0.000000256 6 7 0.000000973 -0.000000736 0.000000258 7 7 0.000000879 -0.000000589 0.000000480 8 7 -0.000000240 0.000000054 -0.000000052 9 7 -0.000000408 -0.000002055 -0.000001151 10 6 0.000000958 -0.000000683 0.000000158 11 6 0.000001181 0.000000006 0.000000406 12 6 0.000000354 0.000000068 0.000000412 13 6 0.000000053 0.000000329 0.000000127 14 6 -0.000000212 0.000000716 0.000000192 15 6 -0.000000597 0.000000784 -0.000000019 16 6 -0.000000036 0.000000455 0.000000053 17 6 0.000000003 0.000000261 0.000000128 18 6 -0.000000167 -0.000000048 -0.000000063 19 6 -0.000000347 -0.000001757 -0.000000956 20 6 -0.000000200 -0.000000495 -0.000000226 21 6 -0.000000022 -0.000000618 -0.000000362 22 6 -0.000000063 -0.000001049 -0.000000527 23 6 -0.000000382 -0.000001252 -0.000000773 24 6 -0.000000450 -0.000001161 -0.000000798 25 6 -0.000000408 -0.000000765 -0.000000533 26 6 -0.000000047 0.000000544 0.000000289 27 6 -0.000000187 0.000000351 -0.000000036 28 6 -0.000000240 0.000000504 0.000000105 29 6 -0.000000149 0.000000915 0.000000347 30 6 0.000000118 0.000001101 0.000000442 31 6 0.000000149 0.000000911 0.000000494 32 1 0.000000991 -0.000001150 0.000000085 33 1 0.000000908 0.000000149 0.000000652 34 1 -0.000000166 -0.000000158 -0.000000146 35 1 -0.000000063 0.000000928 0.000000393 36 1 0.000000075 0.000000289 0.000000135 37 1 0.000000147 -0.000000420 -0.000000129 38 1 0.000000049 -0.000001159 -0.000000500 39 1 -0.000000627 -0.000001361 -0.000000945 40 1 -0.000000540 -0.000000614 -0.000000600 41 1 -0.000000317 0.000000038 -0.000000189 42 1 -0.000000161 0.000001034 0.000000379 43 1 0.000000198 0.000001386 0.000000742 44 1 0.000000638 0.000000487 0.000000538 45 1 0.000000536 0.000000042 0.000000397 46 1 -0.000000822 0.000000537 -0.000000242 47 1 -0.000000813 0.000001052 0.000000003 48 1 -0.000000696 0.000001014 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 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 0.000000202 RMS 0.000000044 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= 3.23D-11 DEPred=-1.58D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.05071327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 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2.11965 -0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -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=-1.785123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699241 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214546 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681260 12.651172 4.565567 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199778 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459747 12.231668 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183645 7.277664 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787063 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345654 9.012282 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801772 12.632179 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020647 6.776326 10.485672 38 1 0 0.630865 5.739806 11.979829 39 1 0 3.190854 4.948616 8.607837 40 1 0 1.513976 5.969756 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218945 5.844668 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280943 3.827129 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582969 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060387 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959776 11.624416 6.958442 7.964897 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316370 9.898635 5.606811 7.152389 25 C 4.981851 7.997036 8.962269 4.468942 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823279 4.796611 3.125399 33 H 6.776999 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231553 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746272 11.360537 6.574105 7.303896 38 H 6.770110 10.822116 12.673207 7.979468 8.812671 39 H 7.122447 9.755117 9.735510 5.795000 7.480527 40 H 4.926400 7.377035 7.952433 3.622007 5.632867 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603325 3.376464 10.049173 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364932 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555416 8.807130 3.732659 4.832393 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355118 23 C 7.207159 9.422978 5.089862 2.592215 8.191112 24 C 6.385519 8.562499 4.252122 3.510837 7.373236 25 C 5.552419 7.755025 2.871221 4.833496 6.672527 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635112 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057395 1.907185 8.163213 4.410046 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922179 9.124997 4.073551 5.635899 8.125576 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645952 8.713725 4.891962 3.494513 7.515587 40 H 5.142937 7.242549 2.525498 5.647372 6.241398 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123759 6.257276 8.281066 14.916153 7.131724 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985384 2.990120 9.638209 6.683627 47 H 6.642788 7.932575 3.470415 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346681 19 C 10.394385 8.972018 8.927988 8.919925 9.263361 20 C 7.400320 5.369018 5.282776 4.933532 5.478278 21 C 8.386911 6.411891 6.528306 6.146294 6.769053 22 C 9.269066 7.492006 7.594890 7.344593 7.885184 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393230 6.839692 6.597876 6.599031 6.872930 25 C 7.414734 5.641204 5.342667 5.237060 5.562498 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877005 4.951738 5.671658 37 H 8.625745 6.564936 6.820663 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646143 7.296859 6.939007 7.074724 7.214809 40 H 6.869362 5.155167 4.627044 4.613646 4.791240 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928445 7.173710 33 H 5.731540 7.623339 7.225603 11.307135 8.092889 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408618 40 H 3.784487 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752750 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573775 5.083938 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136740 7.052744 28 C 10.081360 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457320 10.361686 9.131650 31 C 8.978970 10.109968 10.189790 9.146838 7.884965 32 H 7.949483 8.401458 8.133986 7.370534 6.859980 33 H 9.105768 10.072957 10.137838 9.239493 8.180894 34 H 5.103122 5.998756 5.846268 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791124 6.554756 45 H 5.426156 6.526787 6.825711 6.107314 4.917483 46 H 6.440693 7.428283 7.307519 6.150608 4.920034 47 H 6.779500 7.936292 8.091806 7.127113 5.814754 48 H 7.831953 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708386 4.122270 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143850 10.514474 11.166422 10.527521 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173856 9.455357 10.592942 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147778 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436433 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150443 8.404844 9.278449 5.631466 6.818162 38 H 11.044716 9.156543 10.911015 7.022239 8.942658 39 H 9.441077 7.424481 9.518371 5.019108 8.084068 40 H 7.126763 6.495594 7.597883 2.752075 5.630500 41 H 3.369655 5.280516 4.270775 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324223 5.425739 42 H 11.096140 12.249470 13.922001 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030580 7.107207 9.061263 8.306254 6.113483 45 H 4.832614 5.528751 7.345064 6.678527 4.606691 46 H 5.807058 6.876305 8.453200 6.377305 4.041497 47 H 5.372208 6.965019 8.864999 7.545788 5.158445 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658797912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000026 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3166 1613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000000707 0.000000392 2 9 0.000000352 0.000001096 0.000000666 3 9 -0.000000438 0.000000325 -0.000000128 4 8 -0.000000132 -0.000000066 -0.000000098 5 7 0.000000752 -0.000000332 0.000000431 6 7 0.000000604 -0.000000477 0.000000187 7 7 0.000001238 -0.000000572 0.000000439 8 7 -0.000000120 0.000000068 -0.000000154 9 7 -0.000000419 -0.000002064 -0.000001159 10 6 0.000000963 -0.000000741 0.000000118 11 6 0.000000763 -0.000000122 0.000000520 12 6 0.000000597 0.000000272 0.000000334 13 6 -0.000000011 0.000000284 0.000000207 14 6 -0.000000153 0.000000618 0.000000172 15 6 -0.000000706 0.000000853 -0.000000018 16 6 -0.000000233 0.000000457 0.000000173 17 6 -0.000000091 0.000000307 0.000000085 18 6 -0.000000144 -0.000000037 -0.000000101 19 6 -0.000000384 -0.000001685 -0.000000992 20 6 -0.000000162 -0.000000473 -0.000000393 21 6 -0.000000062 -0.000000660 -0.000000262 22 6 -0.000000127 -0.000001047 -0.000000504 23 6 -0.000000224 -0.000001354 -0.000000732 24 6 -0.000000450 -0.000001131 -0.000000746 25 6 -0.000000404 -0.000000696 -0.000000592 26 6 -0.000000011 0.000000527 0.000000167 27 6 -0.000000217 0.000000320 0.000000044 28 6 -0.000000297 0.000000560 0.000000037 29 6 -0.000000091 0.000000887 0.000000327 30 6 0.000000062 0.000001087 0.000000597 31 6 0.000000075 0.000000927 0.000000431 32 1 0.000001032 -0.000001159 0.000000110 33 1 0.000000908 0.000000229 0.000000590 34 1 -0.000000184 -0.000000121 -0.000000168 35 1 -0.000000012 0.000000963 0.000000396 36 1 -0.000000008 0.000000292 0.000000131 37 1 0.000000134 -0.000000481 -0.000000114 38 1 0.000000014 -0.000001179 -0.000000499 39 1 -0.000000617 -0.000001326 -0.000000964 40 1 -0.000000502 -0.000000615 -0.000000554 41 1 -0.000000356 0.000000050 -0.000000163 42 1 -0.000000159 0.000001044 0.000000359 43 1 0.000000198 0.000001395 0.000000725 44 1 0.000000656 0.000000459 0.000000627 45 1 0.000000544 0.000000055 0.000000304 46 1 -0.000000782 0.000000539 -0.000000226 47 1 -0.000000782 0.000001038 -0.000000019 48 1 -0.000000691 0.000000980 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000031 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.41D-11 DEPred=-1.79D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.94643994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-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 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 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0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.346974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979469 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391331 9.345239 -0.041478 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214541 5.090711 6 7 0 2.125526 10.941216 5.939060 7 7 0 2.681284 12.651146 4.565565 8 7 0 -0.489327 7.380104 6.492308 9 7 0 3.766285 4.199795 11.972322 10 6 0 3.039744 11.827495 5.584274 11 6 0 1.459770 12.231651 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182569 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369747 7.119391 3.455922 16 6 0 -1.475308 7.895680 5.810243 17 6 0 -2.183649 7.277659 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681845 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110580 6.362885 10.063663 22 6 0 0.820026 5.787035 10.912854 23 6 0 2.016334 5.273701 10.389926 24 6 0 2.265924 5.345697 9.012287 25 6 0 1.325499 5.920954 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303023 9.709455 0.659610 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997288 11.884478 6.084740 33 1 0 0.801804 12.632160 3.523086 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733844 7.070015 8.960871 37 1 0 -1.020678 6.776263 10.485666 38 1 0 0.630839 5.739752 11.979821 39 1 0 3.190887 4.948688 8.607845 40 1 0 1.514005 5.969819 7.105387 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462293 10.806136 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941703 11.087869 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490046 6.497025 3.635560 47 1 0 -2.265126 6.519466 3.637551 48 1 0 -1.371477 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884226 5.610093 2.852444 0.000000 6 N 5.938703 5.186196 6.195533 3.086659 1.350503 7 N 7.633028 5.326152 5.677846 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179109 10 C 7.218947 5.844677 6.183132 4.074169 2.083204 11 C 6.596125 4.018627 5.280931 3.827115 1.345686 12 C 4.088701 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179389 20 C 3.982864 7.642705 9.471929 4.748865 6.060382 21 C 4.699270 8.734472 10.829029 6.071515 7.054136 22 C 6.073826 9.959785 11.624422 6.958450 7.964909 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316360 9.898622 5.606797 7.152353 25 C 4.981853 7.997025 8.962256 4.468927 6.128794 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919653 6.823297 4.796608 3.125399 33 H 6.777016 3.412370 5.102604 4.320778 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851082 37 H 4.423457 8.746294 11.360554 6.574125 7.303936 38 H 6.770109 10.822130 12.673219 7.979481 8.812696 39 H 7.122449 9.755099 9.735488 5.794977 7.480473 40 H 4.926404 7.377016 7.952410 3.621975 5.632807 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150767 2.316429 6.159328 3.361936 2.072205 45 H 3.497299 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651707 5.471312 2.630699 5.189939 47 H 3.463532 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194514 11.289934 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975811 0.000000 11 C 2.203544 1.322387 5.676591 11.356840 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743627 6.945680 3.172184 10.364937 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991321 17 C 6.038615 8.044451 2.306737 7.760532 7.354309 18 C 5.252826 7.378638 1.378670 6.862467 6.560367 19 C 8.261210 10.413670 6.486659 1.163213 9.127020 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555428 8.807146 3.732662 4.832392 7.736371 22 C 7.280697 9.532491 4.877859 3.510305 8.355122 23 C 7.207140 9.422953 5.089863 2.592214 8.191085 24 C 6.385474 8.562445 4.252120 3.510837 7.373180 25 C 5.552374 7.754974 2.871219 4.833496 6.672473 26 C 4.023523 4.382583 4.427012 11.345337 4.659436 27 C 4.397581 4.502674 5.181883 11.508991 4.787743 28 C 5.483278 5.080318 6.531367 12.821913 5.635123 29 C 6.175889 5.530414 7.208054 13.915186 6.306058 30 C 5.916255 5.428603 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365996 12.571947 5.434542 32 H 2.101061 2.151171 6.370652 9.683560 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262190 5.057380 1.907183 8.163211 4.410035 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922215 9.125041 4.073557 5.635898 8.125614 38 H 8.110494 10.341319 5.835951 3.493214 9.152401 39 H 6.645886 8.713644 4.891959 3.494514 7.515505 40 H 5.142866 7.242470 2.525492 5.647372 6.241316 41 H 4.189015 4.576919 4.923686 10.699239 4.595902 42 H 7.123775 6.257281 8.281066 14.916150 7.131738 43 H 6.713190 6.094336 7.452677 14.704720 6.975834 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525233 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985374 2.990123 9.638216 6.683623 47 H 6.642788 7.932571 3.470417 10.546430 7.752841 48 H 6.086693 6.954837 4.179220 11.326925 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681096 4.387803 4.270113 3.670762 4.346681 19 C 10.394365 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369020 5.282776 4.933532 5.478280 21 C 8.386930 6.411912 6.528317 6.146298 6.769051 22 C 9.269078 7.492021 7.594899 7.344596 7.885183 23 C 9.275474 7.683387 7.628970 7.543356 7.934263 24 C 8.393188 6.839673 6.597864 6.599029 6.872939 25 C 7.414693 5.641183 5.342654 5.237057 5.562507 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752298 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414291 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131691 5.747490 5.877008 4.951738 5.671654 37 H 8.625789 6.564973 6.820684 6.312893 7.046764 38 H 10.104177 8.352783 8.556454 8.275307 8.863555 39 H 8.646078 7.296826 6.938986 7.074720 7.214821 40 H 6.869296 5.155128 4.627018 4.613641 4.791256 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956502 7.074027 8.928407 7.173689 33 H 5.731543 7.623352 7.225605 11.307118 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729872 4.583050 2.163401 38 H 6.866409 5.069145 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269194 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139696 5.008906 9.885334 6.130771 45 H 2.556637 3.927248 3.540249 8.132812 4.485816 46 H 2.766988 4.796137 4.187585 8.573782 5.083940 47 H 2.690421 4.482092 4.395357 9.435868 5.582051 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077345 9.031112 7.922389 6.712239 27 C 8.698121 9.605306 9.359044 8.136727 7.052730 28 C 10.081370 10.988525 10.717452 9.472950 8.413586 29 C 10.846739 11.853573 11.708558 10.518361 9.377562 30 C 10.332329 11.439320 11.457319 10.361675 9.131639 31 C 8.978981 10.109976 10.189790 9.146827 7.884954 32 H 7.949491 8.401458 8.133952 7.370469 6.859920 33 H 9.105790 10.072971 10.137825 9.239455 8.180858 34 H 5.103131 5.998763 5.846267 4.729817 3.535619 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923803 12.919532 12.745441 11.534536 10.415734 43 H 11.065141 12.224329 12.325074 11.274979 10.012227 44 H 7.095275 8.254006 8.567306 7.791108 6.554740 45 H 5.426179 6.526805 6.825711 6.107296 4.917463 46 H 6.440691 7.428283 7.307525 6.150620 4.920046 47 H 6.779491 7.936287 8.091811 7.127127 5.814769 48 H 7.831952 8.934990 8.935006 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435979 7.197649 7.207268 33 H 3.174601 3.708363 4.122247 4.110021 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340725 9.143869 10.514493 11.166441 10.527541 38 H 10.055673 10.629302 12.014888 12.850673 12.390310 39 H 8.144528 8.173834 9.455335 10.592922 10.578239 40 H 5.893342 6.117175 7.455027 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761240 8.544459 5.215893 5.207856 37 H 9.150464 8.404879 9.278496 5.631483 6.818170 38 H 11.044730 9.156561 10.911044 7.022250 8.942663 39 H 9.441058 7.424388 9.518311 5.019088 8.084063 40 H 7.126742 6.495507 7.597822 2.752043 5.630494 41 H 3.369655 5.280524 4.270749 3.172618 4.523839 42 H 3.390749 7.978825 4.877102 6.933498 6.066688 43 H 2.136509 7.995354 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270679 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887413 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804047 10.085860 7.324200 5.425711 42 H 11.096142 12.249489 13.922015 11.567483 9.485511 43 H 9.734763 11.177398 13.144233 11.543554 9.235674 44 H 6.030595 7.107248 9.061290 8.306225 6.113451 45 H 4.832623 5.528792 7.345091 6.678497 4.606653 46 H 5.807055 6.876299 8.453197 6.377322 4.041518 47 H 5.372200 6.965003 8.864989 7.545810 5.158471 48 H 6.702992 8.111928 9.924022 8.087215 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661364720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3126 1716. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 943. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000044 0.000000750 0.000000269 2 9 0.000000296 0.000001112 0.000000679 3 9 -0.000000468 0.000000340 -0.000000116 4 8 -0.000000167 -0.000000031 -0.000000121 5 7 0.000000723 0.000000021 0.000000264 6 7 0.000000862 -0.000000709 0.000000218 7 7 0.000000867 -0.000000492 0.000000342 8 7 -0.000000230 0.000000044 -0.000000014 9 7 -0.000000387 -0.000002076 -0.000001129 10 6 0.000000948 -0.000000825 0.000000278 11 6 0.000001001 -0.000000097 0.000000420 12 6 0.000000427 0.000000116 0.000000397 13 6 0.000000063 0.000000340 0.000000128 14 6 -0.000000202 0.000000677 0.000000184 15 6 -0.000000618 0.000000798 -0.000000024 16 6 -0.000000114 0.000000476 0.000000074 17 6 0.000000041 0.000000271 0.000000101 18 6 -0.000000121 -0.000000067 -0.000000067 19 6 -0.000000395 -0.000001715 -0.000001002 20 6 -0.000000215 -0.000000472 -0.000000294 21 6 -0.000000005 -0.000000632 -0.000000332 22 6 -0.000000055 -0.000001051 -0.000000532 23 6 -0.000000355 -0.000001270 -0.000000765 24 6 -0.000000468 -0.000001153 -0.000000773 25 6 -0.000000394 -0.000000768 -0.000000524 26 6 -0.000000025 0.000000533 0.000000253 27 6 -0.000000225 0.000000353 0.000000009 28 6 -0.000000245 0.000000507 0.000000103 29 6 -0.000000136 0.000000912 0.000000328 30 6 0.000000086 0.000001105 0.000000489 31 6 0.000000151 0.000000899 0.000000502 32 1 0.000001049 -0.000001139 0.000000110 33 1 0.000000954 0.000000153 0.000000681 34 1 -0.000000163 -0.000000151 -0.000000157 35 1 -0.000000049 0.000000930 0.000000397 36 1 0.000000042 0.000000282 0.000000156 37 1 0.000000131 -0.000000432 -0.000000125 38 1 0.000000036 -0.000001164 -0.000000512 39 1 -0.000000633 -0.000001347 -0.000000951 40 1 -0.000000531 -0.000000612 -0.000000591 41 1 -0.000000331 0.000000044 -0.000000188 42 1 -0.000000161 0.000001039 0.000000368 43 1 0.000000196 0.000001391 0.000000734 44 1 0.000000649 0.000000469 0.000000567 45 1 0.000000535 0.000000052 0.000000368 46 1 -0.000000818 0.000000539 -0.000000241 47 1 -0.000000807 0.000001045 -0.000000003 48 1 -0.000000695 0.000001003 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000029 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -3.77D-11 DEPred=-8.35D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.71855728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 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-0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.584437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681260 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362915 10.063667 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345655 9.012283 25 6 0 1.325483 5.920917 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801773 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020648 6.776323 10.485672 38 1 0 0.630864 5.739803 11.979828 39 1 0 3.190855 4.948618 8.607837 40 1 0 1.513977 5.969758 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852449 0.000000 6 N 5.938703 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218944 5.844669 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188863 11.582970 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316370 9.898634 5.606811 7.152388 25 C 4.981851 7.997035 8.962269 4.468942 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102629 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746273 11.360538 6.574106 7.303898 38 H 6.770110 10.822117 12.673207 7.979469 8.812672 39 H 7.122447 9.755116 9.735509 5.794999 7.480526 40 H 4.926400 7.377034 7.952432 3.622006 5.632865 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038618 8.044447 2.306737 7.760531 7.354311 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207159 9.422978 5.089862 2.592214 8.191112 24 C 6.385518 8.562498 4.252122 3.510837 7.373235 25 C 5.552418 7.755024 2.871221 4.833496 6.672526 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916244 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057395 1.907185 8.163213 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922182 9.125000 4.073551 5.635899 8.125578 38 H 8.110475 10.341297 5.835948 3.493214 9.152382 39 H 6.645950 8.713723 4.891962 3.494513 7.515585 40 H 5.142934 7.242546 2.525497 5.647372 6.241395 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713179 6.094324 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978862 4.118085 45 H 2.525237 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394385 8.972018 8.927988 8.919925 9.263361 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386913 6.411893 6.528306 6.146294 6.769052 22 C 9.269068 7.492007 7.594891 7.344593 7.885183 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393230 6.839692 6.597875 6.599031 6.872930 25 C 7.414733 5.641203 5.342667 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877005 4.951738 5.671658 37 H 8.625747 6.564938 6.820664 6.312886 7.046769 38 H 10.104152 8.352759 8.556441 8.275303 8.863557 39 H 8.646142 7.296858 6.939006 7.074724 7.214809 40 H 6.869360 5.155166 4.627043 4.613646 4.791241 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074040 8.928445 7.173710 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853565 11.708560 10.518372 9.377573 30 C 10.332319 11.439312 11.457321 10.361685 9.131650 31 C 8.978971 10.109968 10.189791 9.146837 7.884964 32 H 7.949484 8.401459 8.133986 7.370533 6.859979 33 H 9.105769 10.072958 10.137839 9.239493 8.180893 34 H 5.103122 5.998757 5.846268 4.729828 3.535633 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388712 6.406042 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274989 10.012237 44 H 7.095253 8.253989 8.567306 7.791124 6.554755 45 H 5.426157 6.526788 6.825712 6.107314 4.917483 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936291 8.091805 7.127113 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197631 7.207253 33 H 3.174614 3.708385 4.122269 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514475 11.166423 10.527522 38 H 10.055660 10.629290 12.014876 12.850660 12.390297 39 H 8.144548 8.173855 9.455356 10.592942 10.578258 40 H 5.893365 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150444 8.404846 9.278451 5.631467 6.818163 38 H 11.044716 9.156545 10.911017 7.022239 8.942659 39 H 9.441076 7.424478 9.518369 5.019107 8.084068 40 H 7.126762 6.495592 7.597881 2.752074 5.630500 41 H 3.369655 5.280516 4.270774 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324222 5.425738 42 H 11.096140 12.249471 13.922002 11.567502 9.485531 43 H 9.734759 11.177379 13.144220 11.543571 9.235692 44 H 6.030580 7.107209 9.061264 8.306253 6.113482 45 H 4.832614 5.528753 7.345065 6.678526 4.606690 46 H 5.807058 6.876305 8.453199 6.377305 4.041497 47 H 5.372208 6.965018 8.864998 7.545788 5.158445 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658946945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3508 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000059 0.000000711 0.000000362 2 9 0.000000339 0.000001104 0.000000669 3 9 -0.000000447 0.000000328 -0.000000124 4 8 -0.000000143 -0.000000060 -0.000000102 5 7 0.000000736 -0.000000257 0.000000392 6 7 0.000000653 -0.000000486 0.000000174 7 7 0.000001167 -0.000000509 0.000000357 8 7 -0.000000145 0.000000067 -0.000000133 9 7 -0.000000374 -0.000002090 -0.000001118 10 6 0.000000948 -0.000000818 0.000000208 11 6 0.000000830 -0.000000156 0.000000539 12 6 0.000000569 0.000000225 0.000000349 13 6 0.000000012 0.000000317 0.000000195 14 6 -0.000000164 0.000000630 0.000000176 15 6 -0.000000682 0.000000840 -0.000000017 16 6 -0.000000218 0.000000457 0.000000154 17 6 -0.000000071 0.000000295 0.000000098 18 6 -0.000000147 -0.000000033 -0.000000110 19 6 -0.000000590 -0.000001566 -0.000001178 20 6 -0.000000181 -0.000000467 -0.000000388 21 6 -0.000000034 -0.000000677 -0.000000216 22 6 0.000000014 -0.000001110 -0.000000556 23 6 -0.000000183 -0.000001373 -0.000000678 24 6 -0.000000471 -0.000001143 -0.000000605 25 6 -0.000000347 -0.000000733 -0.000000568 26 6 -0.000000012 0.000000520 0.000000193 27 6 -0.000000218 0.000000325 0.000000034 28 6 -0.000000286 0.000000547 0.000000045 29 6 -0.000000099 0.000000891 0.000000327 30 6 0.000000065 0.000001092 0.000000574 31 6 0.000000087 0.000000925 0.000000441 32 1 0.000001036 -0.000001144 0.000000101 33 1 0.000000923 0.000000214 0.000000602 34 1 -0.000000174 -0.000000128 -0.000000162 35 1 -0.000000021 0.000000956 0.000000396 36 1 -0.000000001 0.000000288 0.000000139 37 1 0.000000112 -0.000000477 -0.000000121 38 1 -0.000000002 -0.000001179 -0.000000531 39 1 -0.000000638 -0.000001299 -0.000000968 40 1 -0.000000507 -0.000000595 -0.000000574 41 1 -0.000000349 0.000000047 -0.000000169 42 1 -0.000000160 0.000001042 0.000000363 43 1 0.000000200 0.000001394 0.000000727 44 1 0.000000650 0.000000467 0.000000615 45 1 0.000000540 0.000000053 0.000000313 46 1 -0.000000793 0.000000541 -0.000000229 47 1 -0.000000789 0.000001039 -0.000000015 48 1 -0.000000693 0.000000986 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 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= 4.77D-11 DEPred=-7.58D-12 R=-6.30D+00 Trust test=-6.30D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.40103444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 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0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.501471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817171 2.790037 3 9 0 2.391327 9.345234 -0.041480 4 8 0 1.083778 8.428250 4.480558 5 7 0 1.110908 11.214540 5.090710 6 7 0 2.125528 10.941216 5.939061 7 7 0 2.681291 12.651141 4.565560 8 7 0 -0.489328 7.380107 6.492309 9 7 0 3.766286 4.199798 11.972322 10 6 0 3.039748 11.827492 5.584273 11 6 0 1.459776 12.231647 4.281602 12 6 0 -0.109696 10.439044 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352529 8.344518 4.379680 15 6 0 -1.369750 7.119394 3.455924 16 6 0 -1.475309 7.895682 5.810245 17 6 0 -2.183650 7.277658 8.054298 18 6 0 -0.864031 7.030404 7.772167 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123639 6.433673 8.681928 21 6 0 -0.110587 6.362871 10.063662 22 6 0 0.820019 5.787021 10.912853 23 6 0 2.016335 5.273702 10.389927 24 6 0 2.265932 5.345713 9.012290 25 6 0 1.325506 5.920969 8.171948 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188353 9.284798 1.974628 28 6 0 1.303020 9.709452 0.659609 29 6 0 0.339170 10.493152 0.044164 30 6 0 -0.779368 10.860558 0.785695 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997291 11.884475 6.084740 33 1 0 0.801812 12.632155 3.523080 34 1 0 0.898477 7.980579 5.330080 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733846 7.070013 8.960870 37 1 0 -1.020691 6.776236 10.485664 38 1 0 0.630826 5.739727 11.979818 39 1 0 3.190900 4.948716 8.607849 40 1 0 1.514017 5.969845 7.105391 41 1 0 1.960985 8.672029 2.421734 42 1 0 0.462291 10.806133 -0.986515 43 1 0 -1.565892 11.471807 0.357051 44 1 0 -0.941700 11.087872 4.836170 45 1 0 -0.251742 10.115181 6.146550 46 1 0 -0.490049 6.497027 3.635561 47 1 0 -2.265129 6.519469 3.637554 48 1 0 -1.371481 7.427381 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447020 3.884227 5.610094 2.852444 0.000000 6 N 5.938705 5.186196 6.195536 3.086660 1.350503 7 N 7.633032 5.326152 5.677844 4.515759 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179107 10 C 7.218950 5.844678 6.183134 4.074169 2.083204 11 C 6.596129 4.018627 5.280928 3.827112 1.345686 12 C 4.088705 3.015389 5.833711 2.422628 1.446312 13 C 4.036806 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715537 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346403 9.526117 4.977105 5.927563 18 C 2.543225 6.358972 8.775470 4.072177 5.347672 19 C 8.188864 11.582968 12.242063 7.976604 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734477 10.829033 6.071520 7.054148 22 C 6.073826 9.959790 11.624426 6.958454 7.964919 23 C 6.764675 10.225736 11.204116 6.763245 8.012181 24 C 6.297187 9.316356 9.898618 5.606793 7.152343 25 C 4.981854 7.997021 8.962252 4.468921 6.128783 26 C 5.267969 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683680 29 C 7.844068 3.617362 2.352956 4.949732 5.155930 30 C 6.931798 2.343703 3.610226 4.799942 4.715040 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006679 6.919653 6.823300 4.796608 3.125399 33 H 6.777021 3.412370 5.102597 4.320774 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257325 10.605958 6.040883 6.851086 37 H 4.423456 8.746304 11.360562 6.574134 7.303956 38 H 6.770108 10.822137 12.673225 7.979488 8.812711 39 H 7.122450 9.755092 9.735480 5.794968 7.480454 40 H 4.926405 7.377008 7.952401 3.621962 5.632785 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374191 2.555516 4.510069 5.769515 5.444169 44 H 4.150771 2.316429 6.159329 3.361936 2.072205 45 H 3.497303 3.846044 6.772765 2.721191 2.044554 46 H 4.208510 4.651706 5.471310 2.630699 5.189938 47 H 3.463529 4.388896 6.572885 3.945793 5.962632 48 H 4.611342 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445850 0.000000 9 N 9.194512 11.289930 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975808 0.000000 11 C 2.203544 1.322387 5.676590 11.356838 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297991 4.422653 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945679 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991321 17 C 6.038618 8.044455 2.306736 7.760532 7.354312 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261208 10.413667 6.486658 1.163213 9.127018 20 C 5.643477 7.883081 2.462904 5.393122 6.869675 21 C 6.555441 8.807159 3.732663 4.832392 7.736383 22 C 7.280707 9.532502 4.877860 3.510305 8.355133 23 C 7.207139 9.422951 5.089863 2.592214 8.191083 24 C 6.385461 8.562430 4.252119 3.510836 7.373165 25 C 5.552360 7.754959 2.871217 4.833495 6.672458 26 C 4.023525 4.382582 4.427012 11.345337 4.659436 27 C 4.397584 4.502672 5.181883 11.508990 4.787744 28 C 5.483281 5.080316 6.531367 12.821912 5.635125 29 C 6.175892 5.530413 7.208054 13.915185 6.306060 30 C 5.916257 5.428602 6.690524 13.790189 6.208619 31 C 4.909042 4.873731 5.365996 12.571946 5.434543 32 H 2.101061 2.151171 6.370651 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299693 3.147119 34 H 3.262190 5.057377 1.907183 8.163211 4.410034 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908767 8.932606 3.350793 7.717428 8.207886 37 H 6.922236 9.125064 4.073559 5.635897 8.125637 38 H 8.110510 10.341338 5.835953 3.493214 9.152420 39 H 6.645865 8.713619 4.891957 3.494514 7.515479 40 H 5.142840 7.242443 2.525490 5.647371 6.241289 41 H 4.189018 4.576916 4.923686 10.699238 4.595904 42 H 7.123778 6.257280 8.281066 14.916149 7.131740 43 H 6.713192 6.094337 7.452678 14.704719 6.975836 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525232 4.187278 2.767062 9.223661 3.752608 46 H 5.647847 6.985371 2.990125 9.638218 6.683622 47 H 6.642789 7.932569 3.470417 10.546431 7.752841 48 H 6.086695 6.954836 4.179221 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481249 17 C 7.214555 4.789576 4.817717 3.915581 4.672529 18 C 6.681097 4.387805 4.270114 3.670763 4.346680 19 C 10.394363 8.972014 8.927985 8.919926 9.263367 20 C 7.400313 5.369021 5.282777 4.933533 5.478280 21 C 8.386942 6.411921 6.528323 6.146300 6.769049 22 C 9.269088 7.492029 7.594903 7.344597 7.885182 23 C 9.275472 7.683388 7.628970 7.543356 7.934264 24 C 8.393175 6.839666 6.597859 6.599028 6.872942 25 C 7.414680 5.641175 5.342649 5.237056 5.562510 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752295 3.588021 2.534615 3.622773 3.664302 28 C 4.416432 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601514 4.874299 5.925431 34 H 4.414289 2.665911 1.923666 2.470373 3.065772 35 H 4.906061 2.736168 2.168898 1.093365 2.154236 36 H 8.131696 5.747494 5.877010 4.951738 5.671652 37 H 8.625811 6.564990 6.820694 6.312896 7.046761 38 H 10.104193 8.352795 8.556461 8.275309 8.863552 39 H 8.646057 7.296813 6.938978 7.074718 7.214826 40 H 6.869272 5.155111 4.627007 4.613639 4.791262 41 H 4.047370 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346493 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091392 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365488 28 C 6.126820 8.529474 7.903284 11.853598 8.745243 29 C 6.579276 8.992568 8.553383 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097430 31 C 4.534346 6.862832 6.616153 11.491680 7.770011 32 H 6.777549 7.956504 7.074028 8.928403 7.173689 33 H 5.731543 7.623357 7.225607 11.307116 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408617 40 H 3.784484 4.035287 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269194 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876280 44 H 3.379887 5.139700 5.008908 9.885333 6.130772 45 H 2.556637 3.927252 3.540252 8.132812 4.485818 46 H 2.766988 4.796135 4.187585 8.573783 5.083941 47 H 2.690420 4.482089 4.395356 9.435868 5.582051 48 H 3.436362 5.706845 5.403191 10.241516 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036404 9.077350 9.031112 7.922385 6.712234 27 C 8.698125 9.605310 9.359044 8.136723 7.052726 28 C 10.081374 10.988529 10.717452 9.472946 8.413581 29 C 10.846744 11.853577 11.708558 10.518357 9.377558 30 C 10.332334 11.439324 11.457319 10.361671 9.131635 31 C 8.978986 10.109981 10.189790 9.146823 7.884950 32 H 7.949504 8.401469 8.133950 7.370453 6.859904 33 H 9.105802 10.072981 10.137825 9.239444 8.180847 34 H 5.103136 5.998767 5.846267 4.729812 3.535613 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252795 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040143 8.662782 7.388695 6.406023 42 H 11.923808 12.919536 12.745441 11.534532 10.415730 43 H 11.065146 12.224333 12.325074 11.274976 10.012223 44 H 7.095284 8.254014 8.567307 7.791102 6.554732 45 H 5.426189 6.526813 6.825712 6.107289 4.917455 46 H 6.440689 7.428282 7.307527 6.150624 4.920051 47 H 6.779487 7.936283 8.091811 7.127132 5.814774 48 H 7.831951 8.934990 8.935007 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435982 7.197651 7.207271 33 H 3.174597 3.708357 4.122241 4.110016 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312431 9.600722 10.033392 9.220721 37 H 8.340734 9.143877 10.514501 11.166450 10.527550 38 H 10.055680 10.629308 12.014895 12.850679 12.390316 39 H 8.144520 8.173826 9.455327 10.592914 10.578232 40 H 5.893332 6.117165 7.455017 8.467674 8.313678 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731919 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041088 4.991168 0.000000 35 H 2.835414 7.123697 4.775364 3.474569 0.000000 36 H 7.861000 8.761243 8.544464 5.215894 5.207856 37 H 9.150473 8.404903 9.278517 5.631491 6.818174 38 H 11.044737 9.156581 10.911060 7.022256 8.942665 39 H 9.441051 7.424359 9.518291 5.019080 8.084060 40 H 7.126734 6.495478 7.597800 2.752030 5.630492 41 H 3.369655 5.280527 4.270743 3.172618 4.523839 42 H 3.390749 7.978828 4.877097 6.933498 6.066688 43 H 2.136509 7.995356 4.120214 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644924 2.556438 45 H 4.109455 4.603097 3.785199 2.558546 3.022970 46 H 4.246878 7.426931 6.270674 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874002 2.512153 48 H 3.062201 7.887415 5.749551 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804055 10.085866 7.324191 5.425700 42 H 11.096142 12.249498 13.922021 11.567475 9.485503 43 H 9.734764 11.177407 13.144240 11.543547 9.235666 44 H 6.030599 7.107265 9.061302 8.306214 6.113437 45 H 4.832627 5.528810 7.345104 6.678484 4.606636 46 H 5.807053 6.876296 8.453195 6.377328 4.041525 47 H 5.372196 6.964995 8.864983 7.545817 5.158481 48 H 6.702990 8.111926 9.924021 8.087219 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390535 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128177 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661557129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000023 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000056 0.000000747 0.000000273 2 9 0.000000287 0.000001114 0.000000685 3 9 -0.000000471 0.000000345 -0.000000116 4 8 -0.000000151 -0.000000040 -0.000000120 5 7 0.000000615 -0.000000056 0.000000284 6 7 0.000000912 -0.000000699 0.000000190 7 7 0.000000936 -0.000000536 0.000000455 8 7 -0.000000259 0.000000074 -0.000000086 9 7 -0.000000436 -0.000002040 -0.000001175 10 6 0.000000957 -0.000000745 0.000000215 11 6 0.000001072 -0.000000076 0.000000429 12 6 0.000000397 0.000000104 0.000000414 13 6 0.000000054 0.000000355 0.000000116 14 6 -0.000000219 0.000000707 0.000000205 15 6 -0.000000601 0.000000785 -0.000000023 16 6 -0.000000020 0.000000443 0.000000087 17 6 -0.000000013 0.000000266 0.000000128 18 6 -0.000000146 -0.000000053 -0.000000081 19 6 -0.000000222 -0.000001831 -0.000000844 20 6 -0.000000198 -0.000000494 -0.000000233 21 6 -0.000000051 -0.000000605 -0.000000360 22 6 -0.000000139 -0.000001014 -0.000000506 23 6 -0.000000384 -0.000001253 -0.000000774 24 6 -0.000000452 -0.000001147 -0.000000887 25 6 -0.000000410 -0.000000758 -0.000000567 26 6 -0.000000045 0.000000544 0.000000259 27 6 -0.000000222 0.000000359 -0.000000004 28 6 -0.000000233 0.000000494 0.000000121 29 6 -0.000000151 0.000000922 0.000000329 30 6 0.000000098 0.000001103 0.000000465 31 6 0.000000168 0.000000889 0.000000520 32 1 0.000001013 -0.000001144 0.000000093 33 1 0.000000907 0.000000163 0.000000640 34 1 -0.000000163 -0.000000156 -0.000000152 35 1 -0.000000054 0.000000923 0.000000392 36 1 0.000000068 0.000000285 0.000000148 37 1 0.000000150 -0.000000425 -0.000000133 38 1 0.000000044 -0.000001161 -0.000000482 39 1 -0.000000613 -0.000001365 -0.000000951 40 1 -0.000000542 -0.000000613 -0.000000585 41 1 -0.000000323 0.000000043 -0.000000194 42 1 -0.000000160 0.000001037 0.000000368 43 1 0.000000195 0.000001390 0.000000737 44 1 0.000000649 0.000000476 0.000000547 45 1 0.000000541 0.000000050 0.000000373 46 1 -0.000000825 0.000000538 -0.000000244 47 1 -0.000000811 0.000001048 -0.000000001 48 1 -0.000000696 0.000001008 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000039 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.23D-11 DEPred=-1.50D-11 R= 8.18D-01 Trust test= 8.18D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.38816749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 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D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.521603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681260 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277664 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362915 10.063668 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345655 9.012283 25 6 0 1.325483 5.920917 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801773 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020648 6.776323 10.485672 38 1 0 0.630864 5.739804 11.979828 39 1 0 3.190855 4.948618 8.607837 40 1 0 1.513977 5.969758 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 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6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316370 9.898634 5.606811 7.152388 25 C 4.981851 7.997035 8.962269 4.468942 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040881 6.851076 37 H 4.423459 8.746273 11.360538 6.574106 7.303898 38 H 6.770110 10.822116 12.673207 7.979469 8.812672 39 H 7.122447 9.755116 9.735509 5.794999 7.480526 40 H 4.926400 7.377034 7.952433 3.622006 5.632865 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603325 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207159 9.422978 5.089862 2.592214 8.191112 24 C 6.385518 8.562498 4.252122 3.510836 7.373235 25 C 5.552418 7.755024 2.871221 4.833495 6.672526 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635112 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916244 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057395 1.907185 8.163213 4.410046 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207884 37 H 6.922181 9.125000 4.073551 5.635899 8.125578 38 H 8.110475 10.341296 5.835948 3.493214 9.152382 39 H 6.645950 8.713723 4.891962 3.494513 7.515585 40 H 5.142935 7.242547 2.525497 5.647372 6.241396 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713179 6.094324 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985384 2.990120 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394385 8.972018 8.927987 8.919925 9.263361 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386913 6.411892 6.528306 6.146294 6.769053 22 C 9.269067 7.492007 7.594890 7.344593 7.885184 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393230 6.839692 6.597875 6.599031 6.872930 25 C 7.414733 5.641203 5.342667 5.237060 5.562498 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877005 4.951738 5.671658 37 H 8.625747 6.564938 6.820664 6.312886 7.046769 38 H 10.104151 8.352759 8.556441 8.275303 8.863557 39 H 8.646142 7.296858 6.939006 7.074724 7.214809 40 H 6.869360 5.155166 4.627043 4.613646 4.791241 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956508 7.074041 8.928445 7.173710 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922400 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052743 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518372 9.377573 30 C 10.332319 11.439312 11.457320 10.361686 9.131650 31 C 8.978971 10.109968 10.189791 9.146837 7.884964 32 H 7.949484 8.401459 8.133986 7.370533 6.859979 33 H 9.105769 10.072958 10.137839 9.239493 8.180894 34 H 5.103122 5.998757 5.846268 4.729828 3.535633 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388712 6.406042 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274989 10.012237 44 H 7.095252 8.253989 8.567306 7.791124 6.554755 45 H 5.426157 6.526788 6.825711 6.107314 4.917483 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936292 8.091806 7.127113 5.814754 48 H 7.831953 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435963 7.197631 7.207253 33 H 3.174614 3.708386 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143851 10.514475 11.166423 10.527521 38 H 10.055660 10.629289 12.014876 12.850660 12.390296 39 H 8.144548 8.173855 9.455356 10.592942 10.578258 40 H 5.893365 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436433 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150444 8.404846 9.278451 5.631467 6.818163 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441076 7.424479 9.518370 5.019107 8.084068 40 H 7.126762 6.495592 7.597881 2.752074 5.630500 41 H 3.369655 5.280516 4.270775 3.172618 4.523839 42 H 3.390749 7.978806 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324222 5.425738 42 H 11.096140 12.249471 13.922002 11.567502 9.485531 43 H 9.734759 11.177378 13.144219 11.543571 9.235692 44 H 6.030580 7.107209 9.061264 8.306253 6.113482 45 H 4.832614 5.528753 7.345065 6.678526 4.606690 46 H 5.807058 6.876305 8.453199 6.377305 4.041497 47 H 5.372208 6.965018 8.864999 7.545789 5.158445 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658858919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000023 0.000000731 0.000000371 2 9 0.000000351 0.000001100 0.000000661 3 9 -0.000000434 0.000000322 -0.000000133 4 8 -0.000000162 -0.000000058 -0.000000090 5 7 0.000000943 -0.000000309 0.000000515 6 7 0.000000440 -0.000000395 0.000000006 7 7 0.000001317 -0.000000381 0.000000291 8 7 -0.000000201 0.000000057 -0.000000049 9 7 -0.000000452 -0.000002044 -0.000001188 10 6 0.000000943 -0.000000946 0.000000318 11 6 0.000000550 -0.000000315 0.000000574 12 6 0.000000670 0.000000339 0.000000353 13 6 0.000000007 0.000000319 0.000000200 14 6 -0.000000162 0.000000625 0.000000139 15 6 -0.000000695 0.000000846 -0.000000023 16 6 -0.000000113 0.000000411 0.000000226 17 6 -0.000000024 0.000000280 0.000000114 18 6 -0.000000069 -0.000000013 -0.000000239 19 6 -0.000000228 -0.000001783 -0.000000850 20 6 -0.000000189 -0.000000468 -0.000000398 21 6 -0.000000050 -0.000000660 -0.000000308 22 6 -0.000000200 -0.000001019 -0.000000480 23 6 -0.000000302 -0.000001302 -0.000000804 24 6 -0.000000454 -0.000001111 -0.000000839 25 6 -0.000000441 -0.000000681 -0.000000572 26 6 -0.000000010 0.000000513 0.000000177 27 6 -0.000000242 0.000000325 0.000000063 28 6 -0.000000290 0.000000552 0.000000043 29 6 -0.000000097 0.000000894 0.000000319 30 6 0.000000050 0.000001093 0.000000601 31 6 0.000000098 0.000000909 0.000000442 32 1 0.000001082 -0.000001127 0.000000110 33 1 0.000000940 0.000000243 0.000000585 34 1 -0.000000176 -0.000000120 -0.000000178 35 1 -0.000000024 0.000000963 0.000000394 36 1 -0.000000019 0.000000289 0.000000137 37 1 0.000000128 -0.000000497 -0.000000109 38 1 0.000000018 -0.000001201 -0.000000485 39 1 -0.000000592 -0.000001320 -0.000000950 40 1 -0.000000492 -0.000000604 -0.000000535 41 1 -0.000000353 0.000000049 -0.000000170 42 1 -0.000000159 0.000001043 0.000000358 43 1 0.000000200 0.000001395 0.000000723 44 1 0.000000653 0.000000444 0.000000630 45 1 0.000000534 0.000000056 0.000000275 46 1 -0.000000788 0.000000542 -0.000000226 47 1 -0.000000790 0.000001035 -0.000000016 48 1 -0.000000693 0.000000981 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000053 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= 4.37D-11 DEPred=-1.52D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.48068572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13854 D37 0.97598 -0.00000 0.00000 -0.00001 -0.00001 0.97597 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03770 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 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0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.332774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979466 6.699242 2 9 0 -1.993318 10.817173 2.790037 3 9 0 2.391324 9.345230 -0.041482 4 8 0 1.083777 8.428250 4.480557 5 7 0 1.110910 11.214538 5.090711 6 7 0 2.125528 10.941213 5.939065 7 7 0 2.681300 12.651132 4.565561 8 7 0 -0.489328 7.380109 6.492310 9 7 0 3.766289 4.199805 11.972323 10 6 0 3.039751 11.827485 5.584277 11 6 0 1.459784 12.231642 4.281601 12 6 0 -0.109695 10.439045 5.114162 13 6 0 -0.053196 9.196324 4.182569 14 6 0 -1.352531 8.344519 4.379680 15 6 0 -1.369754 7.119396 3.455924 16 6 0 -1.475310 7.895683 5.810245 17 6 0 -2.183651 7.277655 8.054297 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981171 4.681853 11.262194 20 6 0 0.123639 6.433674 8.681928 21 6 0 -0.110593 6.362861 10.063661 22 6 0 0.820014 5.787013 10.912852 23 6 0 2.016336 5.273706 10.389927 24 6 0 2.265938 5.345727 9.012292 25 6 0 1.325511 5.920982 8.171950 26 6 0 0.071823 9.645959 2.730732 27 6 0 1.188351 9.284797 1.974627 28 6 0 1.303018 9.709450 0.659608 29 6 0 0.339168 10.493151 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891916 10.436119 2.099971 32 1 0 3.997294 11.884466 6.084746 33 1 0 0.801823 12.632150 3.523076 34 1 0 0.898476 7.980580 5.330079 35 1 0 -2.210879 8.979450 4.143992 36 1 0 -2.733848 7.070009 8.960869 37 1 0 -1.020702 6.776217 10.485661 38 1 0 0.630817 5.739710 11.979816 39 1 0 3.190911 4.948739 8.607852 40 1 0 1.514027 5.969866 7.105394 41 1 0 1.960983 8.672027 2.421732 42 1 0 0.462288 10.806132 -0.986516 43 1 0 -1.565893 11.471808 0.357051 44 1 0 -0.941698 11.087875 4.836169 45 1 0 -0.251743 10.115183 6.146549 46 1 0 -0.490053 6.497028 3.635559 47 1 0 -2.265133 6.519472 3.637555 48 1 0 -1.371486 7.427383 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927430 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639019 4.246566 4.795765 0.000000 5 N 5.447023 3.884229 5.610095 2.852442 0.000000 6 N 5.938705 5.186198 6.195542 3.086660 1.350503 7 N 7.633035 5.326156 5.677844 4.515754 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384985 9 N 9.349225 12.699489 13.141440 9.011226 10.179101 10 C 7.218951 5.844681 6.183139 4.074166 2.083204 11 C 6.596134 4.018631 5.280926 3.827108 1.345686 12 C 4.088708 3.015389 5.833711 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715534 3.808647 5.597490 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714636 6.346404 9.526117 4.977105 5.927565 18 C 2.543225 6.358972 8.775469 4.072178 5.347671 19 C 8.188864 11.582968 12.242063 7.976604 9.179382 20 C 3.982864 7.642706 9.471929 4.748865 6.060380 21 C 4.699269 8.734480 10.829036 6.071524 7.054153 22 C 6.073826 9.959792 11.624429 6.958457 7.964921 23 C 6.764676 10.225736 11.204116 6.763244 8.012176 24 C 6.297187 9.316353 9.898614 5.606788 7.152330 25 C 4.981854 7.997018 8.962248 4.468916 6.128770 26 C 5.267970 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650339 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155932 30 C 6.931799 2.343703 3.610226 4.799942 4.715042 31 C 5.611429 1.354431 4.068847 3.688101 3.682632 32 H 8.006679 6.919657 6.823307 4.796606 3.125399 33 H 6.777028 3.412375 5.102590 4.320769 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249756 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257326 10.605957 6.040884 6.851088 37 H 4.423455 8.746310 11.360567 6.574140 7.303968 38 H 6.770107 10.822141 12.673230 7.979493 8.812718 39 H 7.122451 9.755087 9.735474 5.794961 7.480436 40 H 4.926407 7.377002 7.952394 3.621952 5.632765 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125373 43 H 7.374192 2.555517 4.510069 5.769515 5.444172 44 H 4.150778 2.316428 6.159328 3.361936 2.072205 45 H 3.497306 3.846043 6.772766 2.721192 2.044554 46 H 4.208508 4.651705 5.471309 2.630699 5.189937 47 H 3.463525 4.388895 6.572884 3.945793 5.962632 48 H 4.611340 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452529 6.445845 0.000000 9 N 9.194503 11.289918 7.632507 0.000000 10 C 1.321801 1.358184 5.749615 9.975795 0.000000 11 C 2.203544 1.322387 5.676587 11.356830 2.087248 12 C 2.434925 3.603324 3.376463 10.049166 3.473872 13 C 3.297992 4.422651 2.970480 10.011690 4.295825 14 C 4.612091 5.903664 2.477582 10.051328 5.733606 15 C 5.743629 6.945677 3.172186 10.364941 6.792623 16 C 4.717826 6.437463 1.305063 8.894104 5.991319 17 C 6.038616 8.044457 2.306736 7.760533 7.354311 18 C 5.252824 7.378637 1.378670 6.862468 6.560364 19 C 8.261200 10.413656 6.486659 1.163213 9.127006 20 C 5.643471 7.883076 2.462904 5.393122 6.869669 21 C 6.555443 8.807163 3.732664 4.832392 7.736385 22 C 7.280708 9.532503 4.877860 3.510305 8.355133 23 C 7.207131 9.422941 5.089863 2.592214 8.191072 24 C 6.385445 8.562411 4.252118 3.510837 7.373144 25 C 5.552344 7.754941 2.871217 4.833496 6.672439 26 C 4.023528 4.382582 4.427011 11.345337 4.659439 27 C 4.397588 4.502671 5.181882 11.508990 4.787747 28 C 5.483286 5.080317 6.531366 12.821912 5.635129 29 C 6.175897 5.530416 7.208053 13.915185 6.306066 30 C 5.916262 5.428607 6.690524 13.790189 6.208625 31 C 4.909045 4.873734 5.365996 12.571946 5.434546 32 H 2.101061 2.151172 6.370645 9.683540 1.081944 33 H 3.232408 2.149318 6.169875 12.299686 3.147119 34 H 3.262188 5.057371 1.907183 8.163211 4.410029 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932608 3.350793 7.717429 8.207886 37 H 6.922246 9.125077 4.073561 5.635898 8.125648 38 H 8.110516 10.341344 5.835954 3.493214 9.152425 39 H 6.645841 8.713591 4.891957 3.494514 7.515450 40 H 5.142815 7.242416 2.525488 5.647371 6.241260 41 H 4.189022 4.576913 4.923685 10.699238 4.595905 42 H 7.123783 6.257284 8.281066 14.916149 7.131746 43 H 6.713196 6.094342 7.452678 14.704719 6.975841 44 H 3.262784 3.955137 4.085948 10.978859 4.118085 45 H 2.525231 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985368 2.990126 9.638222 6.683621 47 H 6.642789 7.932568 3.470418 10.546434 7.752840 48 H 6.086696 6.954835 4.179222 11.326930 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969533 2.522579 1.504342 2.481248 17 C 7.214558 4.789580 4.817718 3.915581 4.672528 18 C 6.681096 4.387807 4.270114 3.670763 4.346680 19 C 10.394355 8.972013 8.927985 8.919927 9.263370 20 C 7.400310 5.369022 5.282777 4.933533 5.478281 21 C 8.386947 6.411927 6.528326 6.146301 6.769049 22 C 9.269090 7.492033 7.594906 7.344598 7.885182 23 C 9.275466 7.683387 7.628970 7.543357 7.934266 24 C 8.393160 6.839659 6.597855 6.599028 6.872946 25 C 7.414666 5.641168 5.342645 5.237056 5.562513 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622773 3.664301 28 C 4.416431 4.729812 3.809707 4.770106 4.655263 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220234 6.637702 7.643415 33 H 1.081055 2.858694 3.601512 4.874299 5.925430 34 H 4.414284 2.665911 1.923666 2.470373 3.065773 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131700 5.747498 5.877011 4.951737 5.671650 37 H 8.625824 6.565001 6.820700 6.312898 7.046759 38 H 10.104201 8.352802 8.556466 8.275310 8.863552 39 H 8.646035 7.296802 6.938972 7.074717 7.214831 40 H 6.869249 5.155098 4.626999 4.613637 4.791267 41 H 4.047365 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056705 43 H 5.013398 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811257 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091389 4.227343 2.788595 2.170439 1.092467 47 H 6.849721 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740328 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028524 2.502843 3.717697 1.403233 22 C 5.979264 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764672 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236119 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903284 11.853598 8.745243 29 C 6.579276 8.992568 8.553383 12.907192 9.546559 30 C 5.875451 8.224463 7.967939 12.730872 9.097430 31 C 4.534347 6.862833 6.616153 11.491680 7.770012 32 H 6.777546 7.956502 7.074023 8.928388 7.173680 33 H 5.731544 7.623361 7.225608 11.307110 8.092885 34 H 2.423350 4.173126 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607634 2.940742 37 H 4.829015 2.741427 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883553 4.634032 2.675958 3.408618 40 H 3.784484 4.035289 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629631 13.924169 10.616586 43 H 6.521826 8.787500 8.671946 13.627232 9.876280 44 H 3.379890 5.139706 5.008911 9.885333 6.130774 45 H 2.556638 3.927255 3.540253 8.132812 4.485818 46 H 2.766988 4.796134 4.187585 8.573787 5.083942 47 H 2.690420 4.482086 4.395356 9.435872 5.582051 48 H 3.436362 5.706843 5.403191 10.241519 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036407 9.077352 9.031112 7.922381 6.712230 27 C 8.698128 9.605313 9.359043 8.136719 7.052722 28 C 10.081377 10.988531 10.717451 9.472942 8.413577 29 C 10.846747 11.853579 11.708558 10.518353 9.377554 30 C 10.332337 11.439327 11.457319 10.361668 9.131632 31 C 8.978990 10.109983 10.189790 9.146820 7.884946 32 H 7.949504 8.401467 8.133937 7.370429 6.859882 33 H 9.105808 10.072985 10.137819 9.239431 8.180834 34 H 5.103139 5.998770 5.846267 4.729809 3.535609 35 H 6.804426 8.074368 8.403189 7.546269 6.171282 36 H 2.932179 4.252793 5.275714 5.289012 4.291975 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247590 9.040145 8.662781 7.388691 6.406019 42 H 11.923811 12.919539 12.745441 11.534528 10.415726 43 H 11.065149 12.224336 12.325074 11.274972 10.012220 44 H 7.095291 8.254019 8.567307 7.791097 6.554727 45 H 5.426196 6.526818 6.825711 6.107283 4.917448 46 H 6.440689 7.428283 7.307530 6.150629 4.920055 47 H 6.779484 7.936282 8.091813 7.127137 5.814779 48 H 7.831951 8.934990 8.935009 7.822217 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627578 5.616184 6.435988 7.197658 7.207277 33 H 3.174594 3.708351 4.122235 4.110013 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302185 8.312431 9.600722 10.033393 9.220722 37 H 8.340740 9.143883 10.514507 11.166455 10.527556 38 H 10.055685 10.629313 12.014899 12.850683 12.390321 39 H 8.144514 8.173820 9.455321 10.592909 10.578226 40 H 5.893324 6.117157 7.455010 8.467667 8.313671 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653408 4.731918 5.436426 5.219753 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192202 3.926323 4.232110 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471515 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041083 4.991163 0.000000 35 H 2.835414 7.123696 4.775367 3.474569 0.000000 36 H 7.861001 8.761241 8.544470 5.215894 5.207856 37 H 9.150479 8.404912 9.278531 5.631497 6.818176 38 H 11.044741 9.156584 10.911068 7.022260 8.942666 39 H 9.441045 7.424326 9.518271 5.019074 8.084059 40 H 7.126727 6.495447 7.597780 2.752020 5.630490 41 H 3.369655 5.280530 4.270736 3.172618 4.523839 42 H 3.390749 7.978836 4.877094 6.933498 6.066688 43 H 2.136509 7.995363 4.120217 6.556890 4.579169 44 H 2.813191 5.156272 2.673736 3.644924 2.556440 45 H 4.109455 4.603097 3.785200 2.558546 3.022968 46 H 4.246876 7.426929 6.270671 2.645815 3.063032 47 H 4.426061 8.601738 6.839894 3.874003 2.512153 48 H 3.062200 7.887416 5.749550 3.741667 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312179 0.000000 38 H 4.712187 2.456493 0.000000 39 H 6.302950 4.960194 4.306954 0.000000 40 H 4.764194 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804061 10.085871 7.324184 5.425692 42 H 11.096142 12.249503 13.922026 11.567469 9.485496 43 H 9.734765 11.177413 13.144244 11.543541 9.235660 44 H 6.030605 7.107278 9.061311 8.306204 6.113426 45 H 4.832631 5.528823 7.345112 6.678474 4.606624 46 H 5.807051 6.876295 8.453194 6.377334 4.041533 47 H 5.372193 6.964990 8.864980 7.545825 5.158490 48 H 6.702988 8.111925 9.924021 8.087224 5.702675 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538670 0.000000 45 H 4.566521 7.201936 6.089804 1.771796 0.000000 46 H 3.494506 6.390533 6.054295 4.766688 4.410545 47 H 4.896097 6.869957 5.981328 4.904942 4.824720 48 H 3.557342 5.128177 4.538680 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662206419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000028 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2424 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000743 0.000000252 2 9 0.000000272 0.000001119 0.000000692 3 9 -0.000000480 0.000000349 -0.000000110 4 8 -0.000000150 -0.000000041 -0.000000124 5 7 0.000000561 0.000000003 0.000000223 6 7 0.000001013 -0.000000774 0.000000273 7 7 0.000000820 -0.000000592 0.000000477 8 7 -0.000000272 0.000000078 -0.000000095 9 7 -0.000000412 -0.000002052 -0.000001154 10 6 0.000000967 -0.000000682 0.000000172 11 6 0.000001210 0.000000017 0.000000386 12 6 0.000000324 0.000000043 0.000000422 13 6 0.000000056 0.000000333 0.000000099 14 6 -0.000000226 0.000000722 0.000000215 15 6 -0.000000586 0.000000779 -0.000000020 16 6 -0.000000028 0.000000475 0.000000008 17 6 -0.000000015 0.000000262 0.000000143 18 6 -0.000000166 -0.000000067 -0.000000016 19 6 -0.000000332 -0.000001770 -0.000000943 20 6 -0.000000196 -0.000000503 -0.000000199 21 6 -0.000000015 -0.000000616 -0.000000363 22 6 -0.000000062 -0.000001046 -0.000000529 23 6 -0.000000406 -0.000001239 -0.000000781 24 6 -0.000000448 -0.000001165 -0.000000807 25 6 -0.000000401 -0.000000776 -0.000000526 26 6 -0.000000045 0.000000551 0.000000278 27 6 -0.000000212 0.000000364 -0.000000021 28 6 -0.000000225 0.000000485 0.000000130 29 6 -0.000000154 0.000000924 0.000000333 30 6 0.000000105 0.000001107 0.000000442 31 6 0.000000173 0.000000889 0.000000527 32 1 0.000000989 -0.000001149 0.000000086 33 1 0.000000916 0.000000136 0.000000669 34 1 -0.000000157 -0.000000157 -0.000000152 35 1 -0.000000058 0.000000917 0.000000396 36 1 0.000000081 0.000000284 0.000000146 37 1 0.000000148 -0.000000412 -0.000000130 38 1 0.000000054 -0.000001155 -0.000000501 39 1 -0.000000630 -0.000001366 -0.000000943 40 1 -0.000000543 -0.000000616 -0.000000610 41 1 -0.000000317 0.000000042 -0.000000197 42 1 -0.000000160 0.000001036 0.000000372 43 1 0.000000195 0.000001389 0.000000740 44 1 0.000000645 0.000000486 0.000000532 45 1 0.000000537 0.000000045 0.000000405 46 1 -0.000000829 0.000000536 -0.000000247 47 1 -0.000000812 0.000001053 0.000000003 48 1 -0.000000696 0.000001012 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000053 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -3.91D-11 DEPred=-2.33D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.08944145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24933 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00001 0.00001 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.699027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979473 6.699241 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391341 9.345249 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681257 12.651175 4.565567 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584264 11 6 0 1.459745 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183645 7.277664 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362920 10.063668 22 6 0 0.820041 5.787065 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265903 5.345650 9.012282 25 6 0 1.325481 5.920912 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084722 33 1 0 0.801769 12.632181 3.523103 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020644 6.776332 10.485673 38 1 0 0.630868 5.739811 11.979830 39 1 0 3.190851 4.948609 8.607836 40 1 0 1.513973 5.969750 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836174 45 1 0 -0.251742 10.115174 6.146552 46 1 0 -0.490034 6.497021 3.635562 47 1 0 -2.265114 6.519459 3.637547 48 1 0 -1.371463 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884220 5.610090 2.852449 0.000000 6 N 5.938704 5.186189 6.195514 3.086656 1.350503 7 N 7.633019 5.326140 5.677853 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218945 5.844667 6.183120 4.074175 2.083204 11 C 6.596112 4.018617 5.280944 3.827130 1.345686 12 C 4.088691 3.015389 5.833711 2.422629 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242068 7.976607 9.179405 20 C 3.982864 7.642703 9.471931 4.748866 6.060388 21 C 4.699271 8.734459 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624415 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898636 5.606813 7.152393 25 C 4.981851 7.997037 8.962271 4.468944 6.128833 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006679 6.919643 6.823278 4.796612 3.125399 33 H 6.776997 3.412359 5.102633 4.320797 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746270 11.360535 6.574104 7.303892 38 H 6.770110 10.822114 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735512 5.795002 7.480533 40 H 4.926399 7.377037 7.952436 3.622011 5.632873 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189942 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194540 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603325 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038620 8.044448 2.306737 7.760531 7.354312 18 C 5.252836 7.378645 1.378670 6.862467 6.560377 19 C 8.261234 10.413703 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555415 8.807129 3.732658 4.832393 7.736358 22 C 7.280690 9.532484 4.877856 3.510305 8.355118 23 C 7.207161 9.422981 5.089862 2.592215 8.191115 24 C 6.385524 8.562505 4.252122 3.510837 7.373242 25 C 5.552424 7.755030 2.871222 4.833496 6.672533 26 C 4.023512 4.382584 4.427012 11.345341 4.659428 27 C 4.397566 4.502680 5.181884 11.508994 4.787734 28 C 5.483260 5.080321 6.531368 12.821917 5.635110 29 C 6.175873 5.530410 7.208054 13.915189 6.306044 30 C 5.916242 5.428593 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370669 9.683606 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131260 3.322082 10.947799 6.144498 36 H 6.908768 8.932594 3.350793 7.717423 8.207884 37 H 6.922177 9.124994 4.073550 5.635899 8.125573 38 H 8.110472 10.341293 5.835948 3.493214 9.152379 39 H 6.645959 8.713733 4.891963 3.494513 7.515595 40 H 5.142943 7.242557 2.525498 5.647372 6.241406 41 H 4.189000 4.576932 4.923688 10.699243 4.595898 42 H 7.123758 6.257275 8.281066 14.916154 7.131722 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985386 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752844 48 H 6.086686 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346681 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369018 5.282776 4.933532 5.478278 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594889 7.344592 7.885184 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393235 6.839694 6.597877 6.599031 6.872929 25 C 7.414738 5.641206 5.342669 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125931 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925443 34 H 4.414307 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625741 6.564933 6.820661 6.312885 7.046770 38 H 10.104148 8.352756 8.556439 8.275302 8.863558 39 H 8.646150 7.296862 6.939009 7.074725 7.214808 40 H 6.869369 5.155171 4.627047 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452417 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853602 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074042 8.928449 7.173712 33 H 5.731540 7.623338 7.225602 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643360 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885335 6.130765 45 H 2.556636 3.927240 3.540244 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036387 9.077336 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853564 11.708561 10.518374 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978969 10.109967 10.189791 9.146839 7.884966 32 H 7.949483 8.401459 8.133990 7.370541 6.859986 33 H 9.105766 10.072956 10.137840 9.239497 8.180898 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923793 12.919524 12.745444 11.534549 10.415746 43 H 11.065129 12.224320 12.325075 11.274991 10.012238 44 H 7.095249 8.253987 8.567306 7.791126 6.554757 45 H 5.426154 6.526785 6.825711 6.107316 4.917486 46 H 6.440693 7.428283 7.307519 6.150607 4.920033 47 H 6.779500 7.936293 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935001 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197629 7.207251 33 H 3.174616 3.708389 4.122272 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340703 9.143848 10.514473 11.166420 10.527519 38 H 10.055658 10.629288 12.014874 12.850658 12.390295 39 H 8.144551 8.173858 9.455359 10.592945 10.578261 40 H 5.893368 6.117203 7.455052 8.467706 8.313709 41 H 2.147778 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544440 5.215892 5.207856 37 H 9.150441 8.404841 9.278445 5.631465 6.818161 38 H 11.044714 9.156542 10.911012 7.022238 8.942658 39 H 9.441079 7.424490 9.518377 5.019110 8.084069 40 H 7.126765 6.495603 7.597889 2.752078 5.630501 41 H 3.369655 5.280515 4.270778 3.172618 4.523839 42 H 3.390749 7.978803 4.877119 6.933497 6.066687 43 H 2.136509 7.995336 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270694 2.645809 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312208 0.000000 38 H 4.712198 2.456496 0.000000 39 H 6.302934 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324226 5.425742 42 H 11.096140 12.249469 13.922000 11.567505 9.485534 43 H 9.734759 11.177376 13.144217 11.543574 9.235695 44 H 6.030579 7.107204 9.061260 8.306257 6.113487 45 H 4.832614 5.528747 7.345061 6.678530 4.606695 46 H 5.807059 6.876306 8.453200 6.377304 4.041495 47 H 5.372208 6.965021 8.865000 7.545787 5.158442 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981328 4.904937 4.824723 48 H 3.557341 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658339250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000030 0.000011 -0.000017 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 888 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 1521. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000000701 0.000000415 2 9 0.000000352 0.000001097 0.000000665 3 9 -0.000000440 0.000000324 -0.000000123 4 8 -0.000000120 -0.000000067 -0.000000104 5 7 0.000000736 -0.000000390 0.000000453 6 7 0.000000579 -0.000000449 0.000000195 7 7 0.000001289 -0.000000592 0.000000461 8 7 -0.000000076 0.000000054 -0.000000150 9 7 -0.000000419 -0.000002065 -0.000001159 10 6 0.000000962 -0.000000713 0.000000078 11 6 0.000000755 -0.000000113 0.000000534 12 6 0.000000620 0.000000287 0.000000320 13 6 -0.000000018 0.000000274 0.000000230 14 6 -0.000000142 0.000000607 0.000000166 15 6 -0.000000720 0.000000863 -0.000000016 16 6 -0.000000278 0.000000453 0.000000196 17 6 -0.000000095 0.000000314 0.000000066 18 6 -0.000000156 -0.000000031 -0.000000103 19 6 -0.000000391 -0.000001676 -0.000000999 20 6 -0.000000158 -0.000000468 -0.000000418 21 6 -0.000000069 -0.000000663 -0.000000254 22 6 -0.000000132 -0.000001048 -0.000000501 23 6 -0.000000205 -0.000001366 -0.000000727 24 6 -0.000000449 -0.000001130 -0.000000736 25 6 -0.000000406 -0.000000685 -0.000000600 26 6 -0.000000010 0.000000522 0.000000170 27 6 -0.000000200 0.000000309 0.000000036 28 6 -0.000000311 0.000000578 0.000000013 29 6 -0.000000083 0.000000879 0.000000338 30 6 0.000000068 0.000001082 0.000000604 31 6 0.000000053 0.000000947 0.000000403 32 1 0.000001026 -0.000001164 0.000000109 33 1 0.000000898 0.000000239 0.000000577 34 1 -0.000000191 -0.000000119 -0.000000165 35 1 -0.000000009 0.000000970 0.000000395 36 1 -0.000000013 0.000000295 0.000000121 37 1 0.000000135 -0.000000487 -0.000000113 38 1 0.000000011 -0.000001180 -0.000000499 39 1 -0.000000616 -0.000001323 -0.000000966 40 1 -0.000000498 -0.000000616 -0.000000549 41 1 -0.000000356 0.000000047 -0.000000156 42 1 -0.000000160 0.000001043 0.000000364 43 1 0.000000201 0.000001393 0.000000725 44 1 0.000000653 0.000000459 0.000000636 45 1 0.000000544 0.000000053 0.000000299 46 1 -0.000000774 0.000000538 -0.000000222 47 1 -0.000000779 0.000001037 -0.000000021 48 1 -0.000000691 0.000000979 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000166 RMS 0.000000039 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= -5.00D-12 DEPred=-2.70D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.00658461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.277247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979468 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391330 9.345237 -0.041478 4 8 0 1.083779 8.428250 4.480557 5 7 0 1.110906 11.214540 5.090712 6 7 0 2.125526 10.941215 5.939061 7 7 0 2.681288 12.651142 4.565565 8 7 0 -0.489328 7.380105 6.492308 9 7 0 3.766286 4.199799 11.972322 10 6 0 3.039746 11.827492 5.584276 11 6 0 1.459773 12.231649 4.281605 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182569 14 6 0 -1.352529 8.344516 4.379679 15 6 0 -1.369749 7.119392 3.455922 16 6 0 -1.475309 7.895680 5.810244 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681848 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110583 6.362881 10.063663 22 6 0 0.820024 5.787031 10.912854 23 6 0 2.016335 5.273703 10.389926 24 6 0 2.265927 5.345703 9.012288 25 6 0 1.325501 5.920960 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188354 9.284800 1.974628 28 6 0 1.303022 9.709454 0.659610 29 6 0 0.339171 10.493153 0.044164 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997289 11.884475 6.084742 33 1 0 0.801809 12.632158 3.523084 34 1 0 0.898477 7.980578 5.330079 35 1 0 -2.210878 8.979445 4.143990 36 1 0 -2.733845 7.070013 8.960870 37 1 0 -1.020682 6.776255 10.485665 38 1 0 0.630835 5.739745 11.979820 39 1 0 3.190892 4.948698 8.607846 40 1 0 1.514009 5.969828 7.105388 41 1 0 1.960987 8.672031 2.421734 42 1 0 0.462292 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357050 44 1 0 -0.941702 11.087870 4.836170 45 1 0 -0.251744 10.115180 6.146550 46 1 0 -0.490048 6.497026 3.635559 47 1 0 -2.265128 6.519468 3.637552 48 1 0 -1.371479 7.427380 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447018 3.884227 5.610094 2.852444 0.000000 6 N 5.938703 5.186196 6.195535 3.086659 1.350503 7 N 7.633030 5.326153 5.677845 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179106 10 C 7.218948 5.844678 6.183133 4.074168 2.083204 11 C 6.596127 4.018628 5.280930 3.827113 1.345686 12 C 4.088703 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977104 5.927561 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179386 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734473 10.829030 6.071517 7.054139 22 C 6.073826 9.959787 11.624423 6.958451 7.964911 23 C 6.764675 10.225736 11.204116 6.763244 8.012180 24 C 6.297186 9.316359 9.898620 5.606795 7.152348 25 C 4.981853 7.997024 8.962255 4.468924 6.128788 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155930 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006677 6.919654 6.823299 4.796607 3.125399 33 H 6.777019 3.412372 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605958 6.040882 6.851083 37 H 4.423457 8.746297 11.360556 6.574128 7.303941 38 H 6.770108 10.822132 12.673221 7.979483 8.812699 39 H 7.122450 9.755097 9.735485 5.794974 7.480465 40 H 4.926404 7.377013 7.952407 3.621971 5.632798 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150770 2.316429 6.159328 3.361936 2.072205 45 H 3.497300 3.846044 6.772765 2.721192 2.044554 46 H 4.208511 4.651706 5.471312 2.630699 5.189938 47 H 3.463531 4.388895 6.572886 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445850 0.000000 9 N 9.194510 11.289929 7.632506 0.000000 10 C 1.321801 1.358184 5.749620 9.975806 0.000000 11 C 2.203544 1.322387 5.676590 11.356837 2.087248 12 C 2.434925 3.603325 3.376463 10.049167 3.473873 13 C 3.297990 4.422653 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945680 3.172184 10.364939 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760533 7.354309 18 C 5.252825 7.378637 1.378670 6.862468 6.560365 19 C 8.261207 10.413665 6.486659 1.163213 9.127016 20 C 5.643474 7.883079 2.462904 5.393122 6.869673 21 C 6.555430 8.807148 3.732662 4.832392 7.736372 22 C 7.280698 9.532492 4.877859 3.510305 8.355123 23 C 7.207136 9.422949 5.089863 2.592214 8.191081 24 C 6.385467 8.562437 4.252120 3.510837 7.373171 25 C 5.552367 7.754967 2.871218 4.833496 6.672466 26 C 4.023525 4.382583 4.427012 11.345337 4.659436 27 C 4.397582 4.502673 5.181883 11.508990 4.787743 28 C 5.483280 5.080318 6.531367 12.821912 5.635124 29 C 6.175891 5.530415 7.208054 13.915185 6.306060 30 C 5.916257 5.428604 6.690524 13.790189 6.208620 31 C 4.909042 4.873732 5.365996 12.571946 5.434543 32 H 2.101061 2.151171 6.370650 9.683553 1.081944 33 H 3.232408 2.149318 6.169877 12.299692 3.147119 34 H 3.262189 5.057378 1.907183 8.163211 4.410033 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932602 3.350793 7.717427 8.207883 37 H 6.922220 9.125047 4.073557 5.635898 8.125619 38 H 8.110497 10.341323 5.835952 3.493214 9.152404 39 H 6.645877 8.713632 4.891959 3.494514 7.515493 40 H 5.142855 7.242459 2.525491 5.647372 6.241305 41 H 4.189016 4.576917 4.923686 10.699238 4.595903 42 H 7.123777 6.257282 8.281066 14.916149 7.131740 43 H 6.713191 6.094338 7.452677 14.704719 6.975836 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985373 2.990124 9.638218 6.683622 47 H 6.642788 7.932570 3.470417 10.546432 7.752841 48 H 6.086694 6.954837 4.179220 11.326927 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672530 18 C 6.681095 4.387804 4.270113 3.670763 4.346681 19 C 10.394361 8.972013 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386933 6.411914 6.528319 6.146299 6.769051 22 C 9.269079 7.492023 7.594900 7.344596 7.885183 23 C 9.275471 7.683387 7.628970 7.543356 7.934264 24 C 8.393181 6.839670 6.597862 6.599029 6.872941 25 C 7.414687 5.641180 5.342652 5.237057 5.562508 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655264 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372074 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414290 2.665912 1.923667 2.470373 3.065772 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131693 5.747492 5.877009 4.951738 5.671653 37 H 8.625795 6.564978 6.820687 6.312894 7.046763 38 H 10.104180 8.352786 8.556456 8.275308 8.863554 39 H 8.646069 7.296821 6.938983 7.074720 7.214824 40 H 6.869286 5.155122 4.627015 4.613640 4.791259 41 H 4.047371 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013396 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616152 11.491680 7.770011 32 H 6.777548 7.956501 7.074026 8.928401 7.173686 33 H 5.731543 7.623354 7.225606 11.307115 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787499 8.671945 13.627232 9.876279 44 H 3.379887 5.139698 5.008907 9.885333 6.130771 45 H 2.556637 3.927250 3.540250 8.132812 4.485816 46 H 2.766988 4.796136 4.187585 8.573783 5.083941 47 H 2.690421 4.482091 4.395357 9.435869 5.582051 48 H 3.436362 5.706846 5.403191 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077347 9.031112 7.922387 6.712237 27 C 8.698122 9.605307 9.359043 8.136726 7.052728 28 C 10.081371 10.988526 10.717451 9.472948 8.413584 29 C 10.846740 11.853574 11.708558 10.518359 9.377560 30 C 10.332331 11.439321 11.457319 10.361673 9.131638 31 C 8.978983 10.109977 10.189789 9.146826 7.884952 32 H 7.949492 8.401458 8.133947 7.370460 6.859911 33 H 9.105793 10.072973 10.137823 9.239450 8.180853 34 H 5.103132 5.998764 5.846267 4.729815 3.535617 35 H 6.804424 8.074366 8.403189 7.546270 6.171284 36 H 2.932183 4.252795 5.275713 5.289009 4.291972 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247584 9.040140 8.662781 7.388697 6.406026 42 H 11.923805 12.919533 12.745441 11.534534 10.415732 43 H 11.065142 12.224330 12.325074 11.274978 10.012225 44 H 7.095278 8.254008 8.567306 7.791106 6.554737 45 H 5.426182 6.526807 6.825711 6.107293 4.917460 46 H 6.440691 7.428283 7.307527 6.150622 4.920049 47 H 6.779490 7.936286 8.091812 7.127129 5.814771 48 H 7.831952 8.934990 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616178 6.435981 7.197651 7.207270 33 H 3.174600 3.708361 4.122244 4.110019 3.623807 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340728 9.143871 10.514495 11.166444 10.527543 38 H 10.055675 10.629304 12.014890 12.850674 12.390312 39 H 8.144525 8.173831 9.455332 10.592919 10.578237 40 H 5.893338 6.117171 7.455023 8.467679 8.313683 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995762 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653411 4.731920 5.436429 5.219755 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041087 4.991169 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761239 8.544461 5.215893 5.207856 37 H 9.150467 8.404884 9.278502 5.631486 6.818171 38 H 11.044732 9.156564 10.911048 7.022252 8.942663 39 H 9.441055 7.424374 9.518302 5.019085 8.084062 40 H 7.126739 6.495494 7.597814 2.752039 5.630494 41 H 3.369655 5.280525 4.270746 3.172618 4.523839 42 H 3.390749 7.978827 4.877100 6.933498 6.066688 43 H 2.136509 7.995356 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556439 45 H 4.109455 4.603098 3.785198 2.558546 3.022969 46 H 4.246878 7.426930 6.270677 2.645813 3.063032 47 H 4.426061 8.601738 6.839896 3.874002 2.512153 48 H 3.062201 7.887414 5.749554 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312189 0.000000 38 H 4.712191 2.456494 0.000000 39 H 6.302945 4.960194 4.306954 0.000000 40 H 4.764188 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804050 10.085862 7.324197 5.425707 42 H 11.096142 12.249492 13.922017 11.567480 9.485508 43 H 9.734763 11.177401 13.144235 11.543551 9.235671 44 H 6.030597 7.107254 9.061294 8.306221 6.113446 45 H 4.832625 5.528798 7.345095 6.678492 4.606647 46 H 5.807054 6.876299 8.453197 6.377325 4.041521 47 H 5.372198 6.965001 8.864988 7.545813 5.158475 48 H 6.702991 8.111928 9.924022 8.087217 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661699172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000044 0.000000754 0.000000254 2 9 0.000000297 0.000001110 0.000000679 3 9 -0.000000466 0.000000341 -0.000000118 4 8 -0.000000175 -0.000000030 -0.000000117 5 7 0.000000731 0.000000077 0.000000238 6 7 0.000000891 -0.000000742 0.000000232 7 7 0.000000811 -0.000000486 0.000000325 8 7 -0.000000245 0.000000045 -0.000000009 9 7 -0.000000381 -0.000002079 -0.000001124 10 6 0.000000947 -0.000000840 0.000000300 11 6 0.000001016 -0.000000091 0.000000400 12 6 0.000000410 0.000000101 0.000000403 13 6 0.000000073 0.000000344 0.000000115 14 6 -0.000000209 0.000000678 0.000000188 15 6 -0.000000610 0.000000793 -0.000000027 16 6 -0.000000109 0.000000488 0.000000058 17 6 0.000000052 0.000000269 0.000000103 18 6 -0.000000116 -0.000000076 -0.000000054 19 6 -0.000000400 -0.000001714 -0.000001007 20 6 -0.000000218 -0.000000472 -0.000000285 21 6 0.000000002 -0.000000630 -0.000000338 22 6 -0.000000049 -0.000001050 -0.000000533 23 6 -0.000000367 -0.000001263 -0.000000767 24 6 -0.000000469 -0.000001155 -0.000000777 25 6 -0.000000393 -0.000000775 -0.000000517 26 6 -0.000000023 0.000000536 0.000000249 27 6 -0.000000235 0.000000359 0.000000013 28 6 -0.000000238 0.000000497 0.000000117 29 6 -0.000000139 0.000000915 0.000000322 30 6 0.000000081 0.000001108 0.000000485 31 6 0.000000162 0.000000889 0.000000518 32 1 0.000001055 -0.000001138 0.000000114 33 1 0.000000964 0.000000143 0.000000697 34 1 -0.000000160 -0.000000151 -0.000000160 35 1 -0.000000050 0.000000927 0.000000398 36 1 0.000000044 0.000000279 0.000000163 37 1 0.000000130 -0.000000427 -0.000000126 38 1 0.000000038 -0.000001162 -0.000000514 39 1 -0.000000636 -0.000001350 -0.000000950 40 1 -0.000000533 -0.000000613 -0.000000594 41 1 -0.000000333 0.000000046 -0.000000193 42 1 -0.000000160 0.000001040 0.000000365 43 1 0.000000194 0.000001392 0.000000733 44 1 0.000000651 0.000000469 0.000000563 45 1 0.000000535 0.000000053 0.000000374 46 1 -0.000000822 0.000000540 -0.000000243 47 1 -0.000000808 0.000001046 -0.000000002 48 1 -0.000000696 0.000001003 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 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 0.000000186 RMS 0.000000037 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= 8.19D-12 DEPred=-1.28D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.68218909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 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-0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.174598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939047 7 7 0 2.681258 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584264 11 6 0 1.459746 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183644 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084722 33 1 0 0.801769 12.632181 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020646 6.776329 10.485673 38 1 0 0.630866 5.739808 11.979829 39 1 0 3.190852 4.948611 8.607836 40 1 0 1.513974 5.969753 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836174 45 1 0 -0.251741 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635562 47 1 0 -2.265114 6.519459 3.637548 48 1 0 -1.371463 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186189 6.195515 3.086656 1.350503 7 N 7.633018 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218944 5.844668 6.183120 4.074175 2.083204 11 C 6.596112 4.018617 5.280944 3.827130 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439832 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179406 20 C 3.982864 7.642703 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054118 22 C 6.073827 9.959776 11.624416 6.958441 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012196 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823278 4.796612 3.125399 33 H 6.776997 3.412359 5.102632 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746271 11.360536 6.574105 7.303895 38 H 6.770110 10.822115 12.673207 7.979468 8.812670 39 H 7.122447 9.755117 9.735511 5.795002 7.480531 40 H 4.926400 7.377036 7.952435 3.622009 5.632871 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194540 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378645 1.378670 6.862467 6.560377 19 C 8.261234 10.413703 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807131 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207162 9.422981 5.089862 2.592214 8.191115 24 C 6.385523 8.562503 4.252122 3.510837 7.373241 25 C 5.552422 7.755029 2.871222 4.833496 6.672531 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530409 7.208054 13.915189 6.306044 30 C 5.916242 5.428593 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370669 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410047 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922179 9.124996 4.073550 5.635899 8.125575 38 H 8.110473 10.341295 5.835948 3.493214 9.152381 39 H 6.645957 8.713731 4.891963 3.494513 7.515593 40 H 5.142941 7.242554 2.525498 5.647372 6.241403 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123758 6.257275 8.281066 14.916154 7.131722 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478277 21 C 8.386911 6.411891 6.528305 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393234 6.839694 6.597876 6.599031 6.872929 25 C 7.414737 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625743 6.564935 6.820662 6.312886 7.046769 38 H 10.104150 8.352757 8.556440 8.275302 8.863557 39 H 8.646148 7.296861 6.939008 7.074724 7.214808 40 H 6.869367 5.155169 4.627046 4.613646 4.791239 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074042 8.928449 7.173712 33 H 5.731540 7.623338 7.225603 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885335 6.130765 45 H 2.556636 3.927239 3.540244 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949484 8.401460 8.133990 7.370540 6.859985 33 H 9.105768 10.072957 10.137840 9.239497 8.180897 34 H 5.103122 5.998756 5.846269 4.729829 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012238 44 H 7.095250 8.253988 8.567306 7.791125 6.554757 45 H 5.426155 6.526787 6.825712 6.107315 4.917485 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127111 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197630 7.207252 33 H 3.174615 3.708388 4.122271 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143849 10.514474 11.166421 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390295 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893367 6.117201 7.455051 8.467705 8.313708 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544440 5.215892 5.207856 37 H 9.150442 8.404844 9.278447 5.631466 6.818162 38 H 11.044715 9.156544 10.911014 7.022238 8.942658 39 H 9.441078 7.424488 9.518375 5.019109 8.084068 40 H 7.126764 6.495600 7.597887 2.752077 5.630501 41 H 3.369655 5.280515 4.270777 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085847 7.324225 5.425740 42 H 11.096140 12.249470 13.922001 11.567504 9.485533 43 H 9.734759 11.177377 13.144218 11.543573 9.235694 44 H 6.030579 7.107206 9.061262 8.306256 6.113485 45 H 4.832613 5.528750 7.345063 6.678529 4.606693 46 H 5.807059 6.876305 8.453199 6.377304 4.041495 47 H 5.372208 6.965019 8.864999 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824723 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658565722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000084 0.000000701 0.000000392 2 9 0.000000340 0.000001103 0.000000666 3 9 -0.000000445 0.000000328 -0.000000123 4 8 -0.000000124 -0.000000066 -0.000000105 5 7 0.000000661 -0.000000366 0.000000436 6 7 0.000000638 -0.000000462 0.000000168 7 7 0.000001275 -0.000000565 0.000000466 8 7 -0.000000114 0.000000065 -0.000000162 9 7 -0.000000426 -0.000002057 -0.000001166 10 6 0.000000962 -0.000000711 0.000000100 11 6 0.000000846 -0.000000134 0.000000550 12 6 0.000000585 0.000000244 0.000000338 13 6 -0.000000008 0.000000304 0.000000206 14 6 -0.000000162 0.000000626 0.000000178 15 6 -0.000000695 0.000000851 -0.000000013 16 6 -0.000000245 0.000000454 0.000000156 17 6 -0.000000095 0.000000302 0.000000096 18 6 -0.000000163 -0.000000032 -0.000000085 19 6 -0.000000360 -0.000001704 -0.000000971 20 6 -0.000000164 -0.000000477 -0.000000381 21 6 -0.000000066 -0.000000655 -0.000000272 22 6 -0.000000134 -0.000001043 -0.000000504 23 6 -0.000000230 -0.000001349 -0.000000728 24 6 -0.000000449 -0.000001134 -0.000000760 25 6 -0.000000411 -0.000000694 -0.000000593 26 6 -0.000000011 0.000000521 0.000000186 27 6 -0.000000206 0.000000319 0.000000028 28 6 -0.000000299 0.000000561 0.000000031 29 6 -0.000000092 0.000000885 0.000000334 30 6 0.000000069 0.000001087 0.000000582 31 6 0.000000071 0.000000939 0.000000424 32 1 0.000001006 -0.000001157 0.000000091 33 1 0.000000891 0.000000233 0.000000574 34 1 -0.000000179 -0.000000129 -0.000000159 35 1 -0.000000016 0.000000959 0.000000396 36 1 0.000000005 0.000000295 0.000000121 37 1 0.000000139 -0.000000479 -0.000000117 38 1 0.000000015 -0.000001179 -0.000000494 39 1 -0.000000610 -0.000001327 -0.000000963 40 1 -0.000000503 -0.000000611 -0.000000558 41 1 -0.000000348 0.000000045 -0.000000162 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000652 0.000000466 0.000000621 45 1 0.000000539 0.000000050 0.000000313 46 1 -0.000000784 0.000000538 -0.000000227 47 1 -0.000000785 0.000001039 -0.000000017 48 1 -0.000000692 0.000000984 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000032 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= -3.50D-11 DEPred=-1.17D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.87057454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 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2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00001 -0.00001 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00001 -0.00001 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 -0.00001 -0.00001 0.97598 D38 3.09014 -0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 -0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 0.00001 -1.76927 D66 1.34383 0.00000 0.00000 0.00001 0.00001 1.34384 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00003 0.00003 2.86931 D74 -0.27340 0.00000 0.00000 0.00003 0.00003 -0.27337 D75 -0.28806 0.00000 0.00000 0.00003 0.00003 -0.28804 D76 2.85244 0.00000 0.00000 0.00003 0.00003 2.85247 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.932925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979469 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110904 11.214541 5.090712 6 7 0 2.125526 10.941216 5.939060 7 7 0 2.681283 12.651147 4.565565 8 7 0 -0.489327 7.380104 6.492308 9 7 0 3.766285 4.199795 11.972322 10 6 0 3.039743 11.827496 5.584275 11 6 0 1.459769 12.231652 4.281607 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369747 7.119391 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183649 7.277659 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681845 11.262193 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110579 6.362888 10.063664 22 6 0 0.820027 5.787038 10.912854 23 6 0 2.016334 5.273701 10.389926 24 6 0 2.265923 5.345693 9.012287 25 6 0 1.325498 5.920951 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303023 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785696 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997287 11.884479 6.084740 33 1 0 0.801802 12.632161 3.523087 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070016 8.960871 37 1 0 -1.020675 6.776269 10.485666 38 1 0 0.630841 5.739758 11.979822 39 1 0 3.190884 4.948682 8.607844 40 1 0 1.514002 5.969814 7.105386 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471807 0.357050 44 1 0 -0.941703 11.087869 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265125 6.519466 3.637551 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447016 3.884226 5.610093 2.852445 0.000000 6 N 5.938702 5.186195 6.195532 3.086659 1.350503 7 N 7.633027 5.326151 5.677846 4.515762 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179109 10 C 7.218947 5.844677 6.183131 4.074170 2.083204 11 C 6.596124 4.018627 5.280932 3.827116 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714636 6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179389 20 C 3.982864 7.642705 9.471929 4.748864 6.060381 21 C 4.699270 8.734471 10.829028 6.071514 7.054134 22 C 6.073826 9.959785 11.624421 6.958449 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898623 5.606798 7.152356 25 C 4.981853 7.997026 8.962257 4.468928 6.128796 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919652 6.823296 4.796608 3.125399 33 H 6.777015 3.412370 5.102605 4.320779 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851081 37 H 4.423457 8.746292 11.360552 6.574123 7.303932 38 H 6.770109 10.822129 12.673218 7.979480 8.812692 39 H 7.122449 9.755100 9.735490 5.794979 7.480476 40 H 4.926403 7.377018 7.952412 3.621978 5.632811 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150766 2.316429 6.159329 3.361936 2.072205 45 H 3.497298 3.846045 6.772764 2.721191 2.044554 46 H 4.208512 4.651707 5.471312 2.630699 5.189939 47 H 3.463533 4.388895 6.572886 3.945793 5.962632 48 H 4.611345 3.467517 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194514 11.289934 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975812 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434926 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743627 6.945681 3.172183 10.364937 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044451 2.306737 7.760532 7.354308 18 C 5.252826 7.378638 1.378670 6.862467 6.560367 19 C 8.261210 10.413670 6.486659 1.163213 9.127021 20 C 5.643476 7.883081 2.462904 5.393122 6.869676 21 C 6.555426 8.807144 3.732662 4.832392 7.736368 22 C 7.280695 9.532489 4.877859 3.510305 8.355120 23 C 7.207140 9.422953 5.089863 2.592214 8.191085 24 C 6.385477 8.562448 4.252120 3.510837 7.373183 25 C 5.552376 7.754977 2.871219 4.833496 6.672477 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483277 5.080318 6.531367 12.821912 5.635122 29 C 6.175889 5.530414 7.208054 13.915185 6.306058 30 C 5.916255 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370653 9.683561 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932600 3.350793 7.717427 8.207882 37 H 6.922211 9.125036 4.073556 5.635898 8.125610 38 H 8.110491 10.341316 5.835951 3.493214 9.152398 39 H 6.645891 8.713649 4.891959 3.494514 7.515510 40 H 5.142871 7.242476 2.525493 5.647372 6.241322 41 H 4.189014 4.576919 4.923686 10.699238 4.595902 42 H 7.123774 6.257280 8.281066 14.916150 7.131737 43 H 6.713190 6.094336 7.452677 14.704719 6.975833 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525234 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985375 2.990123 9.638216 6.683623 47 H 6.642789 7.932571 3.470417 10.546430 7.752841 48 H 6.086693 6.954838 4.179220 11.326925 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214550 4.789572 4.817716 3.915581 4.672531 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394365 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369020 5.282776 4.933532 5.478280 21 C 8.386928 6.411910 6.528316 6.146298 6.769051 22 C 9.269076 7.492019 7.594898 7.344595 7.885184 23 C 9.275474 7.683387 7.628970 7.543356 7.934263 24 C 8.393190 6.839674 6.597864 6.599029 6.872939 25 C 7.414695 5.641184 5.342655 5.237058 5.562506 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752298 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925435 34 H 4.414292 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671654 37 H 8.625784 6.564970 6.820682 6.312893 7.046764 38 H 10.104173 8.352780 8.556453 8.275306 8.863555 39 H 8.646082 7.296828 6.938987 7.074720 7.214821 40 H 6.869300 5.155131 4.627020 4.613641 4.791255 41 H 4.047374 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777550 7.956501 7.074028 8.928407 7.173689 33 H 5.731543 7.623351 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139695 5.008905 9.885333 6.130770 45 H 2.556636 3.927247 3.540249 8.132812 4.485815 46 H 2.766988 4.796137 4.187585 8.573782 5.083940 47 H 2.690421 4.482093 4.395358 9.435868 5.582051 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031112 7.922389 6.712239 27 C 8.698120 9.605305 9.359043 8.136728 7.052731 28 C 10.081369 10.988524 10.717451 9.472950 8.413586 29 C 10.846738 11.853572 11.708558 10.518361 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949488 8.401456 8.133953 7.370473 6.859924 33 H 9.105788 10.072969 10.137825 9.239457 8.180860 34 H 5.103130 5.998762 5.846267 4.729817 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662782 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534536 10.415735 43 H 11.065140 12.224328 12.325074 11.274980 10.012228 44 H 7.095272 8.254004 8.567306 7.791109 6.554741 45 H 5.426176 6.526803 6.825711 6.107297 4.917465 46 H 6.440692 7.428283 7.307525 6.150619 4.920046 47 H 6.779492 7.936288 8.091811 7.127126 5.814768 48 H 7.831952 8.934990 8.935006 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435978 7.197648 7.207268 33 H 3.174602 3.708364 4.122248 4.110021 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340723 9.143867 10.514491 11.166439 10.527539 38 H 10.055672 10.629300 12.014887 12.850671 12.390308 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893344 6.117177 7.455028 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991172 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544457 5.215892 5.207856 37 H 9.150462 8.404874 9.278492 5.631482 6.818169 38 H 11.044728 9.156558 10.911041 7.022249 8.942662 39 H 9.441059 7.424394 9.518315 5.019090 8.084063 40 H 7.126744 6.495513 7.597827 2.752046 5.630495 41 H 3.369655 5.280524 4.270750 3.172618 4.523839 42 H 3.390749 7.978824 4.877103 6.933498 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246879 7.426931 6.270679 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887413 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804046 10.085858 7.324201 5.425713 42 H 11.096142 12.249487 13.922013 11.567484 9.485513 43 H 9.734763 11.177396 13.144232 11.543555 9.235675 44 H 6.030594 7.107245 9.061288 8.306227 6.113454 45 H 4.832622 5.528788 7.345088 6.678499 4.606656 46 H 5.807055 6.876300 8.453197 6.377321 4.041516 47 H 5.372201 6.965004 8.864990 7.545808 5.158469 48 H 6.702992 8.111928 9.924022 8.087215 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661415588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3152 1521. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000754 0.000000269 2 9 0.000000302 0.000001109 0.000000679 3 9 -0.000000465 0.000000339 -0.000000119 4 8 -0.000000173 -0.000000033 -0.000000114 5 7 0.000000764 0.000000040 0.000000266 6 7 0.000000852 -0.000000712 0.000000216 7 7 0.000000850 -0.000000485 0.000000324 8 7 -0.000000233 0.000000049 -0.000000018 9 7 -0.000000390 -0.000002074 -0.000001132 10 6 0.000000946 -0.000000858 0.000000307 11 6 0.000000961 -0.000000104 0.000000404 12 6 0.000000436 0.000000128 0.000000400 13 6 0.000000073 0.000000338 0.000000133 14 6 -0.000000206 0.000000671 0.000000184 15 6 -0.000000618 0.000000797 -0.000000028 16 6 -0.000000095 0.000000477 0.000000094 17 6 0.000000031 0.000000274 0.000000105 18 6 -0.000000114 -0.000000065 -0.000000096 19 6 -0.000000398 -0.000001713 -0.000001005 20 6 -0.000000212 -0.000000473 -0.000000292 21 6 -0.000000009 -0.000000634 -0.000000322 22 6 -0.000000046 -0.000001057 -0.000000532 23 6 -0.000000354 -0.000001270 -0.000000766 24 6 -0.000000468 -0.000001151 -0.000000765 25 6 -0.000000384 -0.000000770 -0.000000530 26 6 -0.000000026 0.000000535 0.000000243 27 6 -0.000000231 0.000000355 0.000000014 28 6 -0.000000242 0.000000504 0.000000108 29 6 -0.000000138 0.000000914 0.000000325 30 6 0.000000083 0.000001104 0.000000494 31 6 0.000000154 0.000000894 0.000000507 32 1 0.000001060 -0.000001138 0.000000116 33 1 0.000000957 0.000000155 0.000000681 34 1 -0.000000167 -0.000000144 -0.000000166 35 1 -0.000000049 0.000000931 0.000000396 36 1 0.000000038 0.000000280 0.000000160 37 1 0.000000128 -0.000000432 -0.000000125 38 1 0.000000034 -0.000001164 -0.000000512 39 1 -0.000000635 -0.000001345 -0.000000951 40 1 -0.000000532 -0.000000612 -0.000000588 41 1 -0.000000334 0.000000046 -0.000000190 42 1 -0.000000160 0.000001039 0.000000365 43 1 0.000000196 0.000001391 0.000000733 44 1 0.000000650 0.000000467 0.000000568 45 1 0.000000537 0.000000055 0.000000363 46 1 -0.000000819 0.000000540 -0.000000241 47 1 -0.000000806 0.000001045 -0.000000004 48 1 -0.000000696 0.000001001 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000029 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= 7.73D-12 DEPred=-7.93D-12 R=-9.75D-01 Trust test=-9.75D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.52408200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.511592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681260 12.651172 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584265 11 6 0 1.459747 12.231668 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379677 15 6 0 -1.369737 7.119385 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362915 10.063668 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265905 5.345655 9.012283 25 6 0 1.325483 5.920917 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084724 33 1 0 0.801772 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020648 6.776323 10.485672 38 1 0 0.630864 5.739803 11.979828 39 1 0 3.190855 4.948618 8.607837 40 1 0 1.513977 5.969758 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986512 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610091 2.852449 0.000000 6 N 5.938702 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218944 5.844668 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898634 5.606811 7.152389 25 C 4.981851 7.997035 8.962269 4.468942 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823279 4.796611 3.125399 33 H 6.776998 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746273 11.360538 6.574107 7.303899 38 H 6.770110 10.822117 12.673208 7.979469 8.812673 39 H 7.122447 9.755116 9.735509 5.794999 7.480526 40 H 4.926400 7.377035 7.952433 3.622006 5.632866 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676599 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945685 3.172180 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991327 17 C 6.038618 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261233 10.413700 6.486658 1.163213 9.127053 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555417 8.807132 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877856 3.510305 8.355120 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385519 8.562499 4.252122 3.510837 7.373236 25 C 5.552419 7.755024 2.871221 4.833496 6.672527 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916244 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370668 9.683602 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922182 9.125000 4.073551 5.635899 8.125579 38 H 8.110475 10.341297 5.835948 3.493214 9.152383 39 H 6.645951 8.713724 4.891962 3.494513 7.515586 40 H 5.142935 7.242547 2.525497 5.647372 6.241396 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257275 8.281066 14.916153 7.131724 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386913 6.411893 6.528307 6.146294 6.769052 22 C 9.269068 7.492007 7.594891 7.344593 7.885183 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393230 6.839692 6.597875 6.599030 6.872930 25 C 7.414733 5.641204 5.342667 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625747 6.564938 6.820664 6.312886 7.046768 38 H 10.104152 8.352760 8.556441 8.275303 8.863557 39 H 8.646143 7.296858 6.939006 7.074724 7.214808 40 H 6.869361 5.155166 4.627044 4.613646 4.791240 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928446 7.173710 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052743 28 C 10.081361 10.988518 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518372 9.377573 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978971 10.109968 10.189791 9.146838 7.884965 32 H 7.949485 8.401460 8.133987 7.370534 6.859980 33 H 9.105770 10.072959 10.137839 9.239493 8.180894 34 H 5.103122 5.998757 5.846269 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274989 10.012237 44 H 7.095253 8.253989 8.567306 7.791124 6.554756 45 H 5.426157 6.526788 6.825712 6.107314 4.917483 46 H 6.440692 7.428282 7.307518 6.150607 4.920034 47 H 6.779498 7.936291 8.091805 7.127112 5.814754 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435963 7.197631 7.207253 33 H 3.174614 3.708386 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514475 11.166423 10.527522 38 H 10.055660 10.629290 12.014876 12.850660 12.390297 39 H 8.144548 8.173855 9.455356 10.592942 10.578258 40 H 5.893365 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150444 8.404847 9.278452 5.631467 6.818163 38 H 11.044717 9.156546 10.911017 7.022239 8.942659 39 H 9.441076 7.424480 9.518370 5.019107 8.084068 40 H 7.126763 6.495593 7.597881 2.752074 5.630500 41 H 3.369655 5.280516 4.270775 3.172618 4.523839 42 H 3.390749 7.978805 4.877116 6.933497 6.066687 43 H 2.136509 7.995338 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324222 5.425738 42 H 11.096140 12.249471 13.922002 11.567502 9.485531 43 H 9.734759 11.177379 13.144220 11.543571 9.235692 44 H 6.030580 7.107209 9.061264 8.306253 6.113483 45 H 4.832614 5.528754 7.345066 6.678526 4.606690 46 H 5.807059 6.876304 8.453199 6.377305 4.041496 47 H 5.372208 6.965018 8.864998 7.545788 5.158445 48 H 6.702996 8.111931 9.924023 8.087203 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658866803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000012 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000057 0.000000710 0.000000359 2 9 0.000000334 0.000001106 0.000000669 3 9 -0.000000449 0.000000329 -0.000000123 4 8 -0.000000142 -0.000000059 -0.000000106 5 7 0.000000713 -0.000000274 0.000000400 6 7 0.000000652 -0.000000478 0.000000159 7 7 0.000001186 -0.000000503 0.000000367 8 7 -0.000000152 0.000000066 -0.000000131 9 7 -0.000000377 -0.000002087 -0.000001120 10 6 0.000000948 -0.000000807 0.000000199 11 6 0.000000849 -0.000000162 0.000000551 12 6 0.000000566 0.000000223 0.000000352 13 6 0.000000009 0.000000322 0.000000190 14 6 -0.000000166 0.000000638 0.000000176 15 6 -0.000000678 0.000000838 -0.000000014 16 6 -0.000000213 0.000000450 0.000000145 17 6 -0.000000067 0.000000290 0.000000102 18 6 -0.000000148 -0.000000031 -0.000000105 19 6 -0.000000572 -0.000001579 -0.000001162 20 6 -0.000000183 -0.000000469 -0.000000379 21 6 -0.000000036 -0.000000674 -0.000000226 22 6 0.000000003 -0.000001104 -0.000000554 23 6 -0.000000191 -0.000001368 -0.000000682 24 6 -0.000000469 -0.000001143 -0.000000620 25 6 -0.000000355 -0.000000731 -0.000000568 26 6 -0.000000014 0.000000520 0.000000200 27 6 -0.000000217 0.000000325 0.000000032 28 6 -0.000000285 0.000000546 0.000000045 29 6 -0.000000100 0.000000892 0.000000329 30 6 0.000000067 0.000001092 0.000000568 31 6 0.000000090 0.000000925 0.000000441 32 1 0.000001031 -0.000001142 0.000000097 33 1 0.000000919 0.000000214 0.000000599 34 1 -0.000000170 -0.000000134 -0.000000158 35 1 -0.000000023 0.000000955 0.000000396 36 1 0.000000005 0.000000290 0.000000136 37 1 0.000000116 -0.000000475 -0.000000122 38 1 0.000000000 -0.000001179 -0.000000528 39 1 -0.000000635 -0.000001302 -0.000000967 40 1 -0.000000508 -0.000000595 -0.000000575 41 1 -0.000000347 0.000000045 -0.000000169 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000200 0.000001394 0.000000728 44 1 0.000000650 0.000000467 0.000000612 45 1 0.000000538 0.000000052 0.000000315 46 1 -0.000000794 0.000000541 -0.000000230 47 1 -0.000000791 0.000001039 -0.000000014 48 1 -0.000000693 0.000000988 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000038 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 6.82D-12 DEPred=-6.51D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.02817728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 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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 0.000028 0.000004 NO Predicted change in Energy=-1.338890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817170 2.790037 3 9 0 2.391328 9.345235 -0.041479 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110907 11.214540 5.090711 6 7 0 2.125528 10.941216 5.939061 7 7 0 2.681290 12.651141 4.565561 8 7 0 -0.489328 7.380106 6.492309 9 7 0 3.766286 4.199798 11.972322 10 6 0 3.039747 11.827493 5.584274 11 6 0 1.459775 12.231648 4.281603 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352529 8.344517 4.379679 15 6 0 -1.369750 7.119393 3.455923 16 6 0 -1.475309 7.895681 5.810245 17 6 0 -2.183650 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772167 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110586 6.362874 10.063662 22 6 0 0.820021 5.787024 10.912853 23 6 0 2.016335 5.273702 10.389927 24 6 0 2.265930 5.345710 9.012290 25 6 0 1.325504 5.920966 8.171948 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188353 9.284799 1.974628 28 6 0 1.303021 9.709453 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997291 11.884476 6.084740 33 1 0 0.801810 12.632156 3.523081 34 1 0 0.898477 7.980578 5.330079 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733846 7.070014 8.960870 37 1 0 -1.020689 6.776242 10.485664 38 1 0 0.630829 5.739732 11.979819 39 1 0 3.190897 4.948710 8.607848 40 1 0 1.514015 5.969840 7.105390 41 1 0 1.960986 8.672029 2.421734 42 1 0 0.462291 10.806134 -0.986515 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941701 11.087871 4.836171 45 1 0 -0.251743 10.115181 6.146550 46 1 0 -0.490049 6.497027 3.635560 47 1 0 -2.265128 6.519469 3.637553 48 1 0 -1.371480 7.427380 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884227 5.610094 2.852444 0.000000 6 N 5.938705 5.186196 6.195536 3.086660 1.350503 7 N 7.633031 5.326152 5.677844 4.515759 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011225 10.179107 10 C 7.218949 5.844677 6.183134 4.074169 2.083204 11 C 6.596129 4.018627 5.280929 3.827113 1.345686 12 C 4.088704 3.015389 5.833711 2.422628 1.446312 13 C 4.036806 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715537 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346403 9.526117 4.977105 5.927563 18 C 2.543225 6.358971 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242063 7.976603 9.179387 20 C 3.982864 7.642705 9.471929 4.748865 6.060382 21 C 4.699270 8.734476 10.829032 6.071519 7.054145 22 C 6.073826 9.959789 11.624425 6.958453 7.964916 23 C 6.764675 10.225736 11.204116 6.763244 8.012181 24 C 6.297187 9.316357 9.898619 5.606793 7.152345 25 C 4.981854 7.997022 8.962253 4.468922 6.128785 26 C 5.267969 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611427 1.354431 4.068847 3.688101 3.682629 32 H 8.006679 6.919653 6.823300 4.796608 3.125399 33 H 6.777020 3.412370 5.102598 4.320775 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851085 37 H 4.423456 8.746301 11.360560 6.574132 7.303952 38 H 6.770108 10.822135 12.673224 7.979487 8.812707 39 H 7.122450 9.755093 9.735481 5.794970 7.480458 40 H 4.926405 7.377010 7.952403 3.621965 5.632789 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150771 2.316429 6.159329 3.361936 2.072205 45 H 3.497302 3.846044 6.772765 2.721191 2.044554 46 H 4.208510 4.651706 5.471310 2.630699 5.189938 47 H 3.463530 4.388896 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445850 0.000000 9 N 9.194512 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975808 0.000000 11 C 2.203544 1.322387 5.676590 11.356838 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297991 4.422653 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743629 6.945679 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044454 2.306736 7.760532 7.354311 18 C 5.252827 7.378639 1.378670 6.862467 6.560368 19 C 8.261208 10.413667 6.486658 1.163213 9.127018 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555438 8.807156 3.732663 4.832392 7.736380 22 C 7.280705 9.532500 4.877859 3.510305 8.355131 23 C 7.207138 9.422951 5.089863 2.592214 8.191083 24 C 6.385464 8.562433 4.252119 3.510836 7.373167 25 C 5.552363 7.754962 2.871218 4.833495 6.672461 26 C 4.023525 4.382582 4.427012 11.345337 4.659436 27 C 4.397583 4.502672 5.181883 11.508990 4.787744 28 C 5.483280 5.080317 6.531367 12.821912 5.635124 29 C 6.175892 5.530413 7.208054 13.915185 6.306060 30 C 5.916257 5.428602 6.690524 13.790189 6.208619 31 C 4.909042 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299693 3.147119 34 H 3.262191 5.057378 1.907183 8.163211 4.410034 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908767 8.932605 3.350793 7.717428 8.207886 37 H 6.922232 9.125059 4.073559 5.635897 8.125632 38 H 8.110506 10.341334 5.835952 3.493214 9.152415 39 H 6.645869 8.713624 4.891958 3.494514 7.515484 40 H 5.142845 7.242448 2.525490 5.647371 6.241294 41 H 4.189018 4.576917 4.923686 10.699238 4.595904 42 H 7.123777 6.257280 8.281066 14.916149 7.131740 43 H 6.713191 6.094336 7.452678 14.704719 6.975835 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985372 2.990124 9.638218 6.683623 47 H 6.642789 7.932570 3.470417 10.546431 7.752841 48 H 6.086694 6.954836 4.179221 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522579 1.504342 2.481249 17 C 7.214554 4.789576 4.817717 3.915581 4.672530 18 C 6.681097 4.387805 4.270114 3.670763 4.346680 19 C 10.394362 8.972014 8.927985 8.919926 9.263367 20 C 7.400313 5.369021 5.282777 4.933533 5.478280 21 C 8.386940 6.411919 6.528321 6.146299 6.769050 22 C 9.269085 7.492027 7.594902 7.344597 7.885182 23 C 9.275472 7.683387 7.628970 7.543356 7.934264 24 C 8.393178 6.839667 6.597860 6.599028 6.872942 25 C 7.414682 5.641176 5.342650 5.237057 5.562509 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752295 3.588021 2.534615 3.622773 3.664302 28 C 4.416432 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601515 4.874299 5.925432 34 H 4.414289 2.665911 1.923667 2.470373 3.065772 35 H 4.906061 2.736168 2.168898 1.093365 2.154236 36 H 8.131695 5.747493 5.877009 4.951738 5.671652 37 H 8.625806 6.564986 6.820692 6.312896 7.046762 38 H 10.104190 8.352792 8.556459 8.275308 8.863553 39 H 8.646061 7.296816 6.938980 7.074719 7.214825 40 H 6.869276 5.155114 4.627010 4.613639 4.791261 41 H 4.047370 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091393 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853597 8.745243 29 C 6.579276 8.992568 8.553382 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616153 11.491680 7.770011 32 H 6.777549 7.956504 7.074028 8.928403 7.173689 33 H 5.731543 7.623356 7.225607 11.307116 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940742 37 H 4.829013 2.741429 2.729873 4.583049 2.163401 38 H 6.866409 5.069143 4.648093 2.675481 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035287 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876280 44 H 3.379887 5.139699 5.008907 9.885333 6.130772 45 H 2.556637 3.927252 3.540251 8.132812 4.485817 46 H 2.766988 4.796136 4.187585 8.573783 5.083941 47 H 2.690421 4.482090 4.395357 9.435868 5.582051 48 H 3.436362 5.706845 5.403191 10.241516 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036403 9.077349 9.031112 7.922385 6.712235 27 C 8.698124 9.605309 9.359044 8.136724 7.052726 28 C 10.081373 10.988528 10.717451 9.472946 8.413582 29 C 10.846743 11.853576 11.708558 10.518357 9.377559 30 C 10.332333 11.439323 11.457319 10.361672 9.131636 31 C 8.978985 10.109980 10.189790 9.146824 7.884950 32 H 7.949501 8.401467 8.133950 7.370456 6.859907 33 H 9.105799 10.072979 10.137824 9.239446 8.180849 34 H 5.103135 5.998766 5.846267 4.729813 3.535614 35 H 6.804425 8.074367 8.403189 7.546270 6.171283 36 H 2.932182 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040142 8.662782 7.388695 6.406024 42 H 11.923807 12.919535 12.745441 11.534532 10.415730 43 H 11.065145 12.224332 12.325074 11.274976 10.012224 44 H 7.095282 8.254012 8.567306 7.791103 6.554734 45 H 5.426187 6.526811 6.825711 6.107290 4.917457 46 H 6.440690 7.428282 7.307527 6.150623 4.920050 47 H 6.779488 7.936284 8.091811 7.127131 5.814773 48 H 7.831951 8.934990 8.935007 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197651 7.207270 33 H 3.174598 3.708358 4.122241 4.110016 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340732 9.143875 10.514499 11.166448 10.527548 38 H 10.055678 10.629307 12.014893 12.850677 12.390315 39 H 8.144522 8.173827 9.455329 10.592916 10.578233 40 H 5.893334 6.117167 7.455019 8.467675 8.313680 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731919 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041088 4.991168 0.000000 35 H 2.835414 7.123697 4.775364 3.474569 0.000000 36 H 7.860999 8.761242 8.544463 5.215893 5.207856 37 H 9.150471 8.404897 9.278513 5.631490 6.818173 38 H 11.044735 9.156576 10.911056 7.022254 8.942664 39 H 9.441052 7.424365 9.518295 5.019082 8.084061 40 H 7.126735 6.495484 7.597805 2.752033 5.630492 41 H 3.369655 5.280527 4.270744 3.172618 4.523839 42 H 3.390749 7.978827 4.877098 6.933497 6.066688 43 H 2.136509 7.995356 4.120215 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644924 2.556438 45 H 4.109455 4.603098 3.785199 2.558546 3.022970 46 H 4.246878 7.426931 6.270675 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874002 2.512153 48 H 3.062201 7.887414 5.749552 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804054 10.085865 7.324193 5.425702 42 H 11.096142 12.249496 13.922020 11.567476 9.485504 43 H 9.734764 11.177405 13.144238 11.543548 9.235668 44 H 6.030598 7.107261 9.061299 8.306216 6.113440 45 H 4.832627 5.528806 7.345101 6.678486 4.606639 46 H 5.807053 6.876297 8.453195 6.377327 4.041524 47 H 5.372197 6.964997 8.864984 7.545816 5.158479 48 H 6.702990 8.111927 9.924021 8.087218 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390535 6.054297 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661661551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2174 326. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000057 0.000000748 0.000000273 2 9 0.000000290 0.000001112 0.000000685 3 9 -0.000000470 0.000000344 -0.000000117 4 8 -0.000000154 -0.000000040 -0.000000116 5 7 0.000000641 -0.000000048 0.000000284 6 7 0.000000905 -0.000000698 0.000000193 7 7 0.000000928 -0.000000534 0.000000444 8 7 -0.000000259 0.000000076 -0.000000085 9 7 -0.000000435 -0.000002041 -0.000001174 10 6 0.000000957 -0.000000762 0.000000229 11 6 0.000001047 -0.000000078 0.000000420 12 6 0.000000403 0.000000110 0.000000413 13 6 0.000000059 0.000000349 0.000000120 14 6 -0.000000218 0.000000702 0.000000206 15 6 -0.000000604 0.000000787 -0.000000026 16 6 -0.000000017 0.000000447 0.000000095 17 6 -0.000000015 0.000000269 0.000000128 18 6 -0.000000141 -0.000000054 -0.000000092 19 6 -0.000000233 -0.000001823 -0.000000854 20 6 -0.000000197 -0.000000493 -0.000000239 21 6 -0.000000050 -0.000000608 -0.000000353 22 6 -0.000000130 -0.000001019 -0.000000507 23 6 -0.000000381 -0.000001255 -0.000000774 24 6 -0.000000453 -0.000001146 -0.000000876 25 6 -0.000000404 -0.000000759 -0.000000566 26 6 -0.000000044 0.000000544 0.000000253 27 6 -0.000000224 0.000000360 -0.000000001 28 6 -0.000000233 0.000000494 0.000000122 29 6 -0.000000150 0.000000921 0.000000327 30 6 0.000000095 0.000001103 0.000000469 31 6 0.000000169 0.000000887 0.000000520 32 1 0.000001017 -0.000001144 0.000000095 33 1 0.000000911 0.000000164 0.000000642 34 1 -0.000000167 -0.000000150 -0.000000157 35 1 -0.000000053 0.000000924 0.000000392 36 1 0.000000064 0.000000284 0.000000151 37 1 0.000000147 -0.000000426 -0.000000132 38 1 0.000000043 -0.000001162 -0.000000484 39 1 -0.000000614 -0.000001363 -0.000000951 40 1 -0.000000542 -0.000000613 -0.000000584 41 1 -0.000000325 0.000000045 -0.000000194 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000194 0.000001390 0.000000736 44 1 0.000000649 0.000000475 0.000000549 45 1 0.000000542 0.000000052 0.000000370 46 1 -0.000000824 0.000000538 -0.000000244 47 1 -0.000000810 0.000001048 -0.000000001 48 1 -0.000000696 0.000001005 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000036 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= 5.78D-11 DEPred=-1.34D-11 R=-4.31D+00 Trust test=-4.31D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.93841827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 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0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.323723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681260 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379677 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362915 10.063668 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345655 9.012283 25 6 0 1.325483 5.920917 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801773 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020648 6.776323 10.485672 38 1 0 0.630864 5.739803 11.979828 39 1 0 3.190855 4.948619 8.607837 40 1 0 1.513977 5.969759 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986512 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852449 0.000000 6 N 5.938703 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218945 5.844668 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316370 9.898634 5.606811 7.152389 25 C 4.981851 7.997035 8.962269 4.468942 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851075 37 H 4.423459 8.746273 11.360538 6.574107 7.303899 38 H 6.770110 10.822117 12.673208 7.979469 8.812673 39 H 7.122447 9.755116 9.735509 5.794999 7.480526 40 H 4.926400 7.377034 7.952432 3.622006 5.632865 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975845 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945686 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413700 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207160 9.422978 5.089862 2.592214 8.191112 24 C 6.385518 8.562498 4.252122 3.510836 7.373235 25 C 5.552418 7.755024 2.871221 4.833495 6.672526 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916244 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057395 1.907185 8.163213 4.410046 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922182 9.125000 4.073551 5.635899 8.125579 38 H 8.110475 10.341297 5.835948 3.493214 9.152383 39 H 6.645950 8.713723 4.891962 3.494513 7.515585 40 H 5.142934 7.242546 2.525497 5.647372 6.241395 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713179 6.094324 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394385 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386913 6.411893 6.528307 6.146295 6.769052 22 C 9.269068 7.492007 7.594891 7.344593 7.885183 23 C 9.275491 7.683390 7.628971 7.543355 7.934258 24 C 8.393230 6.839692 6.597875 6.599030 6.872930 25 C 7.414733 5.641203 5.342667 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877005 4.951738 5.671658 37 H 8.625747 6.564938 6.820664 6.312886 7.046769 38 H 10.104152 8.352760 8.556441 8.275303 8.863557 39 H 8.646142 7.296858 6.939006 7.074724 7.214809 40 H 6.869360 5.155165 4.627043 4.613646 4.791241 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956508 7.074041 8.928445 7.173710 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052743 28 C 10.081361 10.988518 10.717454 9.472962 8.413597 29 C 10.846730 11.853565 11.708560 10.518372 9.377573 30 C 10.332319 11.439312 11.457321 10.361685 9.131650 31 C 8.978971 10.109968 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133986 7.370533 6.859979 33 H 9.105770 10.072958 10.137839 9.239493 8.180893 34 H 5.103123 5.998757 5.846268 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274989 10.012237 44 H 7.095253 8.253989 8.567306 7.791124 6.554755 45 H 5.426157 6.526788 6.825712 6.107314 4.917483 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936291 8.091805 7.127113 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197631 7.207253 33 H 3.174614 3.708385 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514475 11.166423 10.527522 38 H 10.055660 10.629290 12.014876 12.850660 12.390297 39 H 8.144548 8.173855 9.455356 10.592941 10.578258 40 H 5.893365 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436433 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150444 8.404847 9.278452 5.631467 6.818163 38 H 11.044717 9.156546 10.911017 7.022239 8.942659 39 H 9.441076 7.424478 9.518369 5.019107 8.084068 40 H 7.126762 6.495591 7.597881 2.752073 5.630500 41 H 3.369655 5.280516 4.270774 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324222 5.425738 42 H 11.096140 12.249471 13.922002 11.567502 9.485531 43 H 9.734759 11.177379 13.144220 11.543571 9.235692 44 H 6.030580 7.107210 9.061265 8.306253 6.113482 45 H 4.832614 5.528754 7.345065 6.678526 4.606690 46 H 5.807058 6.876304 8.453199 6.377305 4.041497 47 H 5.372208 6.965018 8.864998 7.545789 5.158445 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658844423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000021 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2625 2506. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000020 0.000000729 0.000000370 2 9 0.000000347 0.000001101 0.000000662 3 9 -0.000000437 0.000000323 -0.000000131 4 8 -0.000000158 -0.000000057 -0.000000096 5 7 0.000000913 -0.000000314 0.000000509 6 7 0.000000459 -0.000000402 0.000000013 7 7 0.000001313 -0.000000393 0.000000306 8 7 -0.000000197 0.000000054 -0.000000049 9 7 -0.000000449 -0.000002045 -0.000001186 10 6 0.000000944 -0.000000924 0.000000300 11 6 0.000000587 -0.000000302 0.000000576 12 6 0.000000659 0.000000329 0.000000354 13 6 0.000000004 0.000000323 0.000000196 14 6 -0.000000162 0.000000631 0.000000139 15 6 -0.000000691 0.000000844 -0.000000021 16 6 -0.000000120 0.000000410 0.000000214 17 6 -0.000000021 0.000000278 0.000000113 18 6 -0.000000079 -0.000000013 -0.000000224 19 6 -0.000000232 -0.000001783 -0.000000853 20 6 -0.000000191 -0.000000469 -0.000000390 21 6 -0.000000050 -0.000000659 -0.000000314 22 6 -0.000000200 -0.000001018 -0.000000482 23 6 -0.000000304 -0.000001301 -0.000000800 24 6 -0.000000452 -0.000001113 -0.000000842 25 6 -0.000000443 -0.000000682 -0.000000571 26 6 -0.000000013 0.000000514 0.000000185 27 6 -0.000000237 0.000000325 0.000000058 28 6 -0.000000289 0.000000551 0.000000042 29 6 -0.000000099 0.000000894 0.000000322 30 6 0.000000055 0.000001092 0.000000594 31 6 0.000000098 0.000000911 0.000000440 32 1 0.000001076 -0.000001128 0.000000108 33 1 0.000000935 0.000000240 0.000000584 34 1 -0.000000174 -0.000000126 -0.000000172 35 1 -0.000000026 0.000000962 0.000000394 36 1 -0.000000013 0.000000291 0.000000134 37 1 0.000000131 -0.000000495 -0.000000110 38 1 0.000000019 -0.000001200 -0.000000485 39 1 -0.000000592 -0.000001322 -0.000000950 40 1 -0.000000493 -0.000000604 -0.000000539 41 1 -0.000000350 0.000000047 -0.000000170 42 1 -0.000000159 0.000001043 0.000000360 43 1 0.000000201 0.000001395 0.000000724 44 1 0.000000652 0.000000446 0.000000627 45 1 0.000000533 0.000000054 0.000000280 46 1 -0.000000788 0.000000541 -0.000000226 47 1 -0.000000791 0.000001036 -0.000000015 48 1 -0.000000693 0.000000983 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000050 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -8.64D-12 DEPred=-1.32D-11 R= 6.53D-01 Trust test= 6.53D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.84883501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00001 0.00001 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.071539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979467 6.699242 2 9 0 -1.993318 10.817173 2.790037 3 9 0 2.391324 9.345231 -0.041481 4 8 0 1.083777 8.428250 4.480557 5 7 0 1.110910 11.214538 5.090711 6 7 0 2.125527 10.941213 5.939064 7 7 0 2.681298 12.651133 4.565562 8 7 0 -0.489328 7.380108 6.492310 9 7 0 3.766289 4.199804 11.972323 10 6 0 3.039751 11.827486 5.584277 11 6 0 1.459782 12.231642 4.281602 12 6 0 -0.109696 10.439044 5.114162 13 6 0 -0.053196 9.196324 4.182569 14 6 0 -1.352531 8.344519 4.379680 15 6 0 -1.369753 7.119395 3.455923 16 6 0 -1.475310 7.895682 5.810245 17 6 0 -2.183651 7.277655 8.054297 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981170 4.681852 11.262194 20 6 0 0.123639 6.433674 8.681928 21 6 0 -0.110591 6.362864 10.063661 22 6 0 0.820016 5.787016 10.912852 23 6 0 2.016336 5.273706 10.389927 24 6 0 2.265937 5.345724 9.012291 25 6 0 1.325510 5.920979 8.171949 26 6 0 0.071823 9.645959 2.730733 27 6 0 1.188351 9.284798 1.974627 28 6 0 1.303018 9.709451 0.659608 29 6 0 0.339168 10.493151 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891915 10.436119 2.099971 32 1 0 3.997293 11.884467 6.084745 33 1 0 0.801821 12.632151 3.523077 34 1 0 0.898476 7.980579 5.330079 35 1 0 -2.210879 8.979449 4.143992 36 1 0 -2.733847 7.070009 8.960869 37 1 0 -1.020699 6.776222 10.485661 38 1 0 0.630820 5.739716 11.979816 39 1 0 3.190908 4.948733 8.607851 40 1 0 1.514024 5.969860 7.105393 41 1 0 1.960983 8.672028 2.421732 42 1 0 0.462289 10.806133 -0.986516 43 1 0 -1.565892 11.471808 0.357051 44 1 0 -0.941698 11.087874 4.836169 45 1 0 -0.251743 10.115182 6.146549 46 1 0 -0.490052 6.497028 3.635559 47 1 0 -2.265132 6.519471 3.637554 48 1 0 -1.371485 7.427383 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927430 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639019 4.246566 4.795765 0.000000 5 N 5.447022 3.884229 5.610095 2.852442 0.000000 6 N 5.938705 5.186198 6.195541 3.086660 1.350503 7 N 7.633035 5.326156 5.677844 4.515755 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384985 9 N 9.349225 12.699489 13.141440 9.011225 10.179102 10 C 7.218951 5.844681 6.183138 4.074167 2.083204 11 C 6.596133 4.018631 5.280926 3.827108 1.345686 12 C 4.088708 3.015389 5.833711 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715535 3.808647 5.597490 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714636 6.346404 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188864 11.582968 12.242063 7.976603 9.179382 20 C 3.982864 7.642706 9.471929 4.748865 6.060380 21 C 4.699269 8.734479 10.829035 6.071523 7.054150 22 C 6.073826 9.959791 11.624428 6.958456 7.964919 23 C 6.764676 10.225736 11.204116 6.763244 8.012177 24 C 6.297187 9.316354 9.898615 5.606789 7.152333 25 C 4.981854 7.997019 8.962249 4.468917 6.128773 26 C 5.267970 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155932 30 C 6.931799 2.343703 3.610226 4.799942 4.715042 31 C 5.611428 1.354431 4.068847 3.688101 3.682631 32 H 8.006679 6.919656 6.823306 4.796606 3.125399 33 H 6.777026 3.412374 5.102591 4.320770 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249756 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257326 10.605957 6.040883 6.851087 37 H 4.423456 8.746308 11.360565 6.574138 7.303964 38 H 6.770107 10.822140 12.673228 7.979491 8.812714 39 H 7.122451 9.755088 9.735475 5.794963 7.480440 40 H 4.926406 7.377004 7.952396 3.621955 5.632770 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125373 43 H 7.374192 2.555517 4.510069 5.769515 5.444171 44 H 4.150777 2.316428 6.159328 3.361936 2.072205 45 H 3.497305 3.846043 6.772766 2.721192 2.044554 46 H 4.208508 4.651706 5.471309 2.630699 5.189937 47 H 3.463526 4.388895 6.572884 3.945793 5.962632 48 H 4.611341 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452529 6.445846 0.000000 9 N 9.194504 11.289919 7.632507 0.000000 10 C 1.321801 1.358184 5.749616 9.975796 0.000000 11 C 2.203544 1.322387 5.676587 11.356830 2.087248 12 C 2.434925 3.603324 3.376463 10.049166 3.473872 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903664 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364941 6.792623 16 C 4.717826 6.437464 1.305063 8.894104 5.991319 17 C 6.038616 8.044456 2.306736 7.760533 7.354310 18 C 5.252824 7.378637 1.378670 6.862468 6.560364 19 C 8.261200 10.413657 6.486659 1.163213 9.127007 20 C 5.643471 7.883076 2.462904 5.393122 6.869669 21 C 6.555441 8.807160 3.732664 4.832392 7.736383 22 C 7.280706 9.532501 4.877860 3.510305 8.355131 23 C 7.207131 9.422942 5.089863 2.592214 8.191073 24 C 6.385448 8.562414 4.252119 3.510837 7.373148 25 C 5.552347 7.754945 2.871217 4.833496 6.672443 26 C 4.023528 4.382582 4.427011 11.345337 4.659439 27 C 4.397588 4.502671 5.181882 11.508990 4.787747 28 C 5.483285 5.080317 6.531366 12.821912 5.635129 29 C 6.175897 5.530416 7.208053 13.915185 6.306065 30 C 5.916261 5.428606 6.690524 13.790188 6.208624 31 C 4.909045 4.873734 5.365996 12.571946 5.434546 32 H 2.101061 2.151172 6.370646 9.683541 1.081944 33 H 3.232408 2.149318 6.169875 12.299687 3.147119 34 H 3.262188 5.057372 1.907183 8.163211 4.410030 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932607 3.350793 7.717428 8.207885 37 H 6.922242 9.125072 4.073560 5.635898 8.125643 38 H 8.110512 10.341340 5.835953 3.493214 9.152421 39 H 6.645846 8.713597 4.891957 3.494514 7.515456 40 H 5.142821 7.242422 2.525489 5.647371 6.241267 41 H 4.189022 4.576914 4.923685 10.699238 4.595905 42 H 7.123782 6.257283 8.281066 14.916149 7.131746 43 H 6.713195 6.094342 7.452678 14.704719 6.975840 44 H 3.262784 3.955137 4.085947 10.978859 4.118085 45 H 2.525231 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985369 2.990126 9.638221 6.683621 47 H 6.642789 7.932569 3.470418 10.546434 7.752840 48 H 6.086696 6.954835 4.179222 11.326929 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789579 4.817718 3.915581 4.672528 18 C 6.681096 4.387806 4.270114 3.670763 4.346681 19 C 10.394355 8.972013 8.927985 8.919927 9.263370 20 C 7.400310 5.369021 5.282777 4.933533 5.478281 21 C 8.386945 6.411925 6.528325 6.146300 6.769049 22 C 9.269088 7.492031 7.594905 7.344598 7.885183 23 C 9.275466 7.683386 7.628970 7.543357 7.934266 24 C 8.393163 6.839660 6.597856 6.599028 6.872945 25 C 7.414669 5.641169 5.342646 5.237056 5.562513 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534615 3.622773 3.664301 28 C 4.416431 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090118 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601513 4.874299 5.925430 34 H 4.414285 2.665911 1.923666 2.470373 3.065773 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131699 5.747497 5.877011 4.951737 5.671650 37 H 8.625819 6.564998 6.820698 6.312898 7.046760 38 H 10.104197 8.352799 8.556464 8.275310 8.863552 39 H 8.646039 7.296805 6.938973 7.074718 7.214830 40 H 6.869255 5.155102 4.627001 4.613638 4.791266 41 H 4.047366 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056705 43 H 5.013398 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091390 4.227343 2.788595 2.170439 1.092467 47 H 6.849721 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236119 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553383 12.907191 9.546559 30 C 5.875451 8.224463 7.967938 12.730872 9.097430 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777546 7.956502 7.074023 8.928389 7.173681 33 H 5.731544 7.623360 7.225607 11.307110 8.092885 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741427 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671945 13.627232 9.876280 44 H 3.379889 5.139704 5.008910 9.885333 6.130774 45 H 2.556637 3.927255 3.540253 8.132812 4.485818 46 H 2.766988 4.796134 4.187585 8.573786 5.083942 47 H 2.690420 4.482087 4.395356 9.435871 5.582051 48 H 3.436362 5.706844 5.403191 10.241518 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036406 9.077351 9.031112 7.922382 6.712231 27 C 8.698127 9.605312 9.359043 8.136720 7.052723 28 C 10.081376 10.988530 10.717451 9.472943 8.413578 29 C 10.846746 11.853578 11.708558 10.518354 9.377555 30 C 10.332336 11.439326 11.457319 10.361669 9.131633 31 C 8.978988 10.109982 10.189790 9.146821 7.884947 32 H 7.949502 8.401465 8.133938 7.370433 6.859886 33 H 9.105805 10.072983 10.137820 9.239433 8.180837 34 H 5.103138 5.998769 5.846267 4.729810 3.535610 35 H 6.804425 8.074368 8.403189 7.546269 6.171282 36 H 2.932180 4.252794 5.275714 5.289012 4.291975 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247589 9.040144 8.662781 7.388691 6.406020 42 H 11.923810 12.919538 12.745441 11.534529 10.415727 43 H 11.065148 12.224335 12.325074 11.274973 10.012221 44 H 7.095289 8.254018 8.567307 7.791098 6.554729 45 H 5.426194 6.526816 6.825711 6.107285 4.917450 46 H 6.440690 7.428283 7.307529 6.150628 4.920054 47 H 6.779485 7.936283 8.091813 7.127136 5.814778 48 H 7.831951 8.934990 8.935009 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627578 5.616183 6.435987 7.197657 7.207276 33 H 3.174595 3.708352 4.122236 4.110013 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302185 8.312431 9.600722 10.033393 9.220722 37 H 8.340738 9.143881 10.514505 11.166454 10.527554 38 H 10.055683 10.629311 12.014897 12.850682 12.390319 39 H 8.144516 8.173821 9.455323 10.592910 10.578228 40 H 5.893326 6.117159 7.455012 8.467669 8.313673 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653408 4.731918 5.436426 5.219754 47 H 4.007319 4.726405 5.637005 5.956926 5.402373 48 H 2.666398 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471515 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041084 4.991164 0.000000 35 H 2.835414 7.123696 4.775366 3.474569 0.000000 36 H 7.861001 8.761241 8.544469 5.215894 5.207856 37 H 9.150477 8.404907 9.278527 5.631495 6.818175 38 H 11.044740 9.156581 10.911065 7.022258 8.942666 39 H 9.441046 7.424333 9.518276 5.019076 8.084059 40 H 7.126729 6.495454 7.597785 2.752023 5.630491 41 H 3.369655 5.280529 4.270737 3.172618 4.523839 42 H 3.390749 7.978835 4.877095 6.933498 6.066688 43 H 2.136509 7.995362 4.120217 6.556890 4.579169 44 H 2.813192 5.156272 2.673736 3.644924 2.556440 45 H 4.109455 4.603097 3.785200 2.558546 3.022968 46 H 4.246877 7.426929 6.270672 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062200 7.887415 5.749550 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712187 2.456493 0.000000 39 H 6.302949 4.960194 4.306954 0.000000 40 H 4.764193 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804059 10.085869 7.324186 5.425694 42 H 11.096142 12.249501 13.922024 11.567471 9.485498 43 H 9.734765 11.177411 13.144243 11.543543 9.235662 44 H 6.030604 7.107274 9.061308 8.306207 6.113429 45 H 4.832630 5.528819 7.345109 6.678477 4.606627 46 H 5.807052 6.876295 8.453195 6.377333 4.041531 47 H 5.372194 6.964992 8.864981 7.545823 5.158488 48 H 6.702989 8.111926 9.924021 8.087223 5.702674 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538670 0.000000 45 H 4.566521 7.201936 6.089804 1.771797 0.000000 46 H 3.494506 6.390533 6.054295 4.766688 4.410544 47 H 4.896097 6.869957 5.981328 4.904942 4.824720 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662223294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000025 -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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3565. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000744 0.000000254 2 9 0.000000276 0.000001117 0.000000691 3 9 -0.000000479 0.000000348 -0.000000111 4 8 -0.000000152 -0.000000042 -0.000000119 5 7 0.000000580 0.000000004 0.000000226 6 7 0.000001001 -0.000000768 0.000000272 7 7 0.000000824 -0.000000588 0.000000469 8 7 -0.000000273 0.000000081 -0.000000100 9 7 -0.000000414 -0.000002052 -0.000001155 10 6 0.000000966 -0.000000694 0.000000181 11 6 0.000001185 0.000000011 0.000000385 12 6 0.000000332 0.000000051 0.000000420 13 6 0.000000058 0.000000329 0.000000103 14 6 -0.000000225 0.000000717 0.000000216 15 6 -0.000000590 0.000000781 -0.000000022 16 6 -0.000000025 0.000000475 0.000000020 17 6 -0.000000021 0.000000265 0.000000142 18 6 -0.000000160 -0.000000066 -0.000000028 19 6 -0.000000337 -0.000001766 -0.000000947 20 6 -0.000000193 -0.000000502 -0.000000207 21 6 -0.000000016 -0.000000618 -0.000000355 22 6 -0.000000057 -0.000001050 -0.000000529 23 6 -0.000000400 -0.000001242 -0.000000781 24 6 -0.000000450 -0.000001163 -0.000000799 25 6 -0.000000395 -0.000000777 -0.000000529 26 6 -0.000000043 0.000000551 0.000000271 27 6 -0.000000215 0.000000364 -0.000000018 28 6 -0.000000225 0.000000486 0.000000130 29 6 -0.000000152 0.000000923 0.000000330 30 6 0.000000102 0.000001107 0.000000447 31 6 0.000000172 0.000000888 0.000000527 32 1 0.000000993 -0.000001150 0.000000088 33 1 0.000000919 0.000000139 0.000000669 34 1 -0.000000159 -0.000000153 -0.000000156 35 1 -0.000000056 0.000000918 0.000000396 36 1 0.000000075 0.000000283 0.000000150 37 1 0.000000145 -0.000000414 -0.000000129 38 1 0.000000052 -0.000001156 -0.000000502 39 1 -0.000000631 -0.000001364 -0.000000944 40 1 -0.000000543 -0.000000615 -0.000000607 41 1 -0.000000320 0.000000043 -0.000000197 42 1 -0.000000160 0.000001037 0.000000370 43 1 0.000000194 0.000001389 0.000000739 44 1 0.000000646 0.000000485 0.000000535 45 1 0.000000538 0.000000047 0.000000400 46 1 -0.000000828 0.000000536 -0.000000247 47 1 -0.000000811 0.000001052 0.000000002 48 1 -0.000000696 0.000001010 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000050 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -3.59D-11 DEPred=-2.07D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.39206675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.391894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979473 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941223 5.939046 7 7 0 2.681258 12.651174 4.565567 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584264 11 6 0 1.459745 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681829 11.262193 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362919 10.063668 22 6 0 0.820041 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265903 5.345651 9.012282 25 6 0 1.325481 5.920913 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084722 33 1 0 0.801769 12.632181 3.523103 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020645 6.776330 10.485673 38 1 0 0.630867 5.739810 11.979829 39 1 0 3.190851 4.948610 8.607836 40 1 0 1.513973 5.969751 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 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6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179406 20 C 3.982864 7.642703 9.471930 4.748866 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468944 6.128833 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823278 4.796612 3.125399 33 H 6.776997 3.412359 5.102633 4.320797 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746271 11.360536 6.574104 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755118 9.735512 5.795002 7.480532 40 H 4.926399 7.377037 7.952435 3.622010 5.632872 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194540 11.289970 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356866 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354312 18 C 5.252836 7.378645 1.378670 6.862467 6.560377 19 C 8.261234 10.413703 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555415 8.807130 3.732659 4.832393 7.736359 22 C 7.280691 9.532484 4.877856 3.510305 8.355119 23 C 7.207161 9.422981 5.089862 2.592215 8.191115 24 C 6.385523 8.562504 4.252122 3.510837 7.373241 25 C 5.552423 7.755030 2.871222 4.833496 6.672532 26 C 4.023512 4.382584 4.427012 11.345341 4.659428 27 C 4.397566 4.502680 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821917 5.635111 29 C 6.175874 5.530410 7.208054 13.915189 6.306044 30 C 5.916242 5.428594 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370669 9.683606 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057397 1.907185 8.163214 4.410047 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908768 8.932594 3.350793 7.717423 8.207884 37 H 6.922178 9.124995 4.073550 5.635899 8.125574 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645958 8.713732 4.891963 3.494513 7.515594 40 H 5.142942 7.242555 2.525498 5.647372 6.241404 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123758 6.257275 8.281066 14.916154 7.131722 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767062 9.223665 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478278 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885184 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393234 6.839694 6.597877 6.599031 6.872929 25 C 7.414737 5.641206 5.342669 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125931 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925443 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625742 6.564933 6.820661 6.312885 7.046769 38 H 10.104149 8.352757 8.556439 8.275302 8.863558 39 H 8.646149 7.296862 6.939008 7.074725 7.214808 40 H 6.869368 5.155170 4.627046 4.613646 4.791239 41 H 4.047390 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979260 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365489 28 C 6.126820 8.529473 7.903283 11.853602 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074042 8.928449 7.173712 33 H 5.731540 7.623338 7.225603 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099947 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643360 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139682 5.008897 9.885335 6.130765 45 H 2.556636 3.927240 3.540244 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706850 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922402 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052745 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518373 9.377575 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949483 8.401459 8.133990 7.370540 6.859985 33 H 9.105767 10.072956 10.137840 9.239497 8.180898 34 H 5.103121 5.998756 5.846269 4.729830 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923793 12.919524 12.745444 11.534548 10.415746 43 H 11.065129 12.224320 12.325075 11.274991 10.012238 44 H 7.095250 8.253987 8.567306 7.791126 6.554757 45 H 5.426154 6.526786 6.825712 6.107316 4.917485 46 H 6.440693 7.428283 7.307518 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197629 7.207252 33 H 3.174615 3.708388 4.122272 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340703 9.143849 10.514473 11.166421 10.527519 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144550 8.173858 9.455359 10.592944 10.578260 40 H 5.893368 6.117202 7.455052 8.467706 8.313708 41 H 2.147778 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544441 5.215892 5.207856 37 H 9.150442 8.404842 9.278446 5.631465 6.818162 38 H 11.044715 9.156543 10.911013 7.022238 8.942658 39 H 9.441078 7.424489 9.518376 5.019110 8.084068 40 H 7.126765 6.495602 7.597888 2.752077 5.630501 41 H 3.369655 5.280515 4.270778 3.172618 4.523839 42 H 3.390749 7.978804 4.877119 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567504 9.485534 43 H 9.734759 11.177376 13.144218 11.543574 9.235694 44 H 6.030579 7.107205 9.061261 8.306256 6.113486 45 H 4.832614 5.528748 7.345062 6.678529 4.606694 46 H 5.807059 6.876305 8.453200 6.377304 4.041495 47 H 5.372208 6.965020 8.865000 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824723 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658367175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000028 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3306 3041. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2625 2506. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000079 0.000000703 0.000000409 2 9 0.000000349 0.000001098 0.000000666 3 9 -0.000000441 0.000000324 -0.000000123 4 8 -0.000000121 -0.000000066 -0.000000107 5 7 0.000000732 -0.000000385 0.000000453 6 7 0.000000582 -0.000000452 0.000000186 7 7 0.000001288 -0.000000584 0.000000459 8 7 -0.000000083 0.000000053 -0.000000143 9 7 -0.000000418 -0.000002065 -0.000001157 10 6 0.000000962 -0.000000715 0.000000084 11 6 0.000000763 -0.000000120 0.000000538 12 6 0.000000615 0.000000284 0.000000323 13 6 -0.000000019 0.000000281 0.000000224 14 6 -0.000000144 0.000000613 0.000000166 15 6 -0.000000716 0.000000860 -0.000000015 16 6 -0.000000271 0.000000450 0.000000189 17 6 -0.000000087 0.000000310 0.000000068 18 6 -0.000000154 -0.000000031 -0.000000100 19 6 -0.000000387 -0.000001680 -0.000000995 20 6 -0.000000161 -0.000000468 -0.000000412 21 6 -0.000000067 -0.000000662 -0.000000261 22 6 -0.000000135 -0.000001046 -0.000000502 23 6 -0.000000212 -0.000001362 -0.000000728 24 6 -0.000000448 -0.000001131 -0.000000743 25 6 -0.000000410 -0.000000686 -0.000000596 26 6 -0.000000012 0.000000522 0.000000176 27 6 -0.000000201 0.000000311 0.000000035 28 6 -0.000000309 0.000000575 0.000000016 29 6 -0.000000086 0.000000881 0.000000338 30 6 0.000000069 0.000001083 0.000000600 31 6 0.000000057 0.000000944 0.000000407 32 1 0.000001026 -0.000001162 0.000000108 33 1 0.000000898 0.000000238 0.000000577 34 1 -0.000000188 -0.000000123 -0.000000161 35 1 -0.000000011 0.000000968 0.000000395 36 1 -0.000000009 0.000000296 0.000000121 37 1 0.000000136 -0.000000486 -0.000000113 38 1 0.000000012 -0.000001180 -0.000000499 39 1 -0.000000615 -0.000001324 -0.000000965 40 1 -0.000000499 -0.000000615 -0.000000551 41 1 -0.000000354 0.000000046 -0.000000157 42 1 -0.000000160 0.000001043 0.000000365 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000653 0.000000460 0.000000633 45 1 0.000000543 0.000000053 0.000000301 46 1 -0.000000775 0.000000538 -0.000000223 47 1 -0.000000780 0.000001037 -0.000000020 48 1 -0.000000691 0.000000980 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000165 RMS 0.000000037 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= -8.64D-12 DEPred=-2.39D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.72376176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.157096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979468 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391330 9.345238 -0.041478 4 8 0 1.083779 8.428250 4.480557 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125526 10.941215 5.939061 7 7 0 2.681287 12.651143 4.565565 8 7 0 -0.489328 7.380105 6.492308 9 7 0 3.766286 4.199798 11.972322 10 6 0 3.039745 11.827493 5.584276 11 6 0 1.459772 12.231649 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182569 14 6 0 -1.352529 8.344516 4.379678 15 6 0 -1.369749 7.119392 3.455922 16 6 0 -1.475309 7.895680 5.810243 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110582 6.362882 10.063663 22 6 0 0.820025 5.787032 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265926 5.345701 9.012288 25 6 0 1.325501 5.920958 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188354 9.284800 1.974629 28 6 0 1.303022 9.709455 0.659610 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997289 11.884475 6.084742 33 1 0 0.801808 12.632158 3.523085 34 1 0 0.898477 7.980578 5.330079 35 1 0 -2.210878 8.979445 4.143989 36 1 0 -2.733845 7.070014 8.960870 37 1 0 -1.020681 6.776257 10.485665 38 1 0 0.630836 5.739747 11.979820 39 1 0 3.190891 4.948695 8.607846 40 1 0 1.514008 5.969825 7.105387 41 1 0 1.960987 8.672031 2.421734 42 1 0 0.462293 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941702 11.087870 4.836170 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490047 6.497026 3.635559 47 1 0 -2.265127 6.519467 3.637551 48 1 0 -1.371479 7.427380 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610093 2.852444 0.000000 6 N 5.938703 5.186196 6.195534 3.086659 1.350503 7 N 7.633029 5.326153 5.677846 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179106 10 C 7.218948 5.844678 6.183133 4.074169 2.083204 11 C 6.596127 4.018628 5.280930 3.827114 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976603 9.179387 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734473 10.829030 6.071516 7.054138 22 C 6.073826 9.959786 11.624423 6.958450 7.964910 23 C 6.764675 10.225736 11.204116 6.763244 8.012180 24 C 6.297186 9.316359 9.898621 5.606796 7.152349 25 C 4.981853 7.997024 8.962255 4.468925 6.128790 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155930 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611426 1.354431 4.068847 3.688101 3.682630 32 H 8.006677 6.919654 6.823298 4.796607 3.125399 33 H 6.777018 3.412371 5.102601 4.320776 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605958 6.040882 6.851082 37 H 4.423457 8.746296 11.360555 6.574127 7.303940 38 H 6.770108 10.822132 12.673220 7.979483 8.812697 39 H 7.122450 9.755097 9.735486 5.794975 7.480467 40 H 4.926404 7.377014 7.952408 3.621972 5.632801 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150769 2.316429 6.159328 3.361936 2.072205 45 H 3.497300 3.846044 6.772765 2.721192 2.044554 46 H 4.208511 4.651706 5.471312 2.630699 5.189938 47 H 3.463531 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445850 0.000000 9 N 9.194511 11.289929 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975807 0.000000 11 C 2.203544 1.322387 5.676590 11.356837 2.087248 12 C 2.434925 3.603325 3.376463 10.049167 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760533 7.354309 18 C 5.252825 7.378637 1.378670 6.862468 6.560366 19 C 8.261207 10.413666 6.486659 1.163213 9.127016 20 C 5.643474 7.883079 2.462904 5.393122 6.869673 21 C 6.555429 8.807147 3.732662 4.832392 7.736371 22 C 7.280697 9.532491 4.877859 3.510305 8.355122 23 C 7.207137 9.422950 5.089863 2.592214 8.191081 24 C 6.385468 8.562438 4.252120 3.510837 7.373173 25 C 5.552368 7.754968 2.871218 4.833496 6.672467 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397582 4.502673 5.181883 11.508990 4.787743 28 C 5.483279 5.080318 6.531367 12.821912 5.635124 29 C 6.175891 5.530415 7.208054 13.915185 6.306060 30 C 5.916256 5.428604 6.690524 13.790189 6.208619 31 C 4.909042 4.873732 5.365996 12.571946 5.434543 32 H 2.101061 2.151171 6.370651 9.683554 1.081944 33 H 3.232408 2.149318 6.169877 12.299693 3.147119 34 H 3.262190 5.057378 1.907183 8.163211 4.410034 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932602 3.350793 7.717427 8.207883 37 H 6.922218 9.125045 4.073557 5.635898 8.125617 38 H 8.110495 10.341321 5.835952 3.493214 9.152403 39 H 6.645879 8.713635 4.891959 3.494514 7.515496 40 H 5.142858 7.242462 2.525492 5.647372 6.241308 41 H 4.189016 4.576917 4.923686 10.699238 4.595903 42 H 7.123776 6.257281 8.281066 14.916149 7.131740 43 H 6.713191 6.094338 7.452677 14.704719 6.975836 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985373 2.990124 9.638218 6.683622 47 H 6.642788 7.932570 3.470417 10.546431 7.752841 48 H 6.086693 6.954837 4.179220 11.326927 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681095 4.387804 4.270113 3.670762 4.346681 19 C 10.394362 8.972013 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386932 6.411913 6.528318 6.146298 6.769051 22 C 9.269078 7.492022 7.594899 7.344596 7.885183 23 C 9.275471 7.683387 7.628970 7.543356 7.934264 24 C 8.393183 6.839670 6.597862 6.599029 6.872941 25 C 7.414688 5.641180 5.342653 5.237057 5.562508 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414290 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131693 5.747492 5.877009 4.951738 5.671653 37 H 8.625793 6.564977 6.820686 6.312894 7.046763 38 H 10.104179 8.352785 8.556455 8.275307 8.863554 39 H 8.646071 7.296822 6.938984 7.074720 7.214823 40 H 6.869288 5.155123 4.627016 4.613641 4.791258 41 H 4.047372 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013396 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616152 11.491680 7.770011 32 H 6.777548 7.956501 7.074026 8.928402 7.173686 33 H 5.731543 7.623354 7.225605 11.307115 8.092885 34 H 2.423350 4.173125 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671945 13.627232 9.876279 44 H 3.379887 5.139698 5.008907 9.885333 6.130771 45 H 2.556637 3.927249 3.540250 8.132812 4.485816 46 H 2.766988 4.796136 4.187585 8.573783 5.083941 47 H 2.690421 4.482091 4.395358 9.435869 5.582051 48 H 3.436362 5.706846 5.403191 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031112 7.922387 6.712237 27 C 8.698121 9.605307 9.359043 8.136726 7.052729 28 C 10.081370 10.988525 10.717451 9.472948 8.413584 29 C 10.846740 11.853573 11.708558 10.518359 9.377561 30 C 10.332330 11.439321 11.457319 10.361674 9.131638 31 C 8.978982 10.109977 10.189789 9.146826 7.884953 32 H 7.949491 8.401457 8.133948 7.370462 6.859913 33 H 9.105792 10.072972 10.137824 9.239451 8.180854 34 H 5.103132 5.998764 5.846267 4.729815 3.535617 35 H 6.804423 8.074366 8.403189 7.546270 6.171284 36 H 2.932183 4.252796 5.275713 5.289009 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247584 9.040139 8.662781 7.388698 6.406027 42 H 11.923804 12.919533 12.745441 11.534535 10.415733 43 H 11.065142 12.224330 12.325074 11.274978 10.012226 44 H 7.095277 8.254008 8.567306 7.791106 6.554738 45 H 5.426181 6.526806 6.825711 6.107294 4.917461 46 H 6.440691 7.428283 7.307527 6.150622 4.920048 47 H 6.779491 7.936287 8.091812 7.127129 5.814771 48 H 7.831952 8.934990 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616178 6.435980 7.197650 7.207270 33 H 3.174600 3.708361 4.122245 4.110019 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340727 9.143870 10.514494 11.166443 10.527543 38 H 10.055675 10.629303 12.014889 12.850674 12.390311 39 H 8.144526 8.173832 9.455333 10.592920 10.578237 40 H 5.893339 6.117172 7.455024 8.467680 8.313684 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731920 5.436429 5.219755 47 H 4.007320 4.726406 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991170 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761239 8.544460 5.215893 5.207856 37 H 9.150466 8.404882 9.278500 5.631485 6.818171 38 H 11.044731 9.156562 10.911047 7.022251 8.942663 39 H 9.441056 7.424377 9.518305 5.019086 8.084062 40 H 7.126740 6.495497 7.597816 2.752040 5.630494 41 H 3.369655 5.280525 4.270747 3.172618 4.523839 42 H 3.390749 7.978827 4.877101 6.933498 6.066688 43 H 2.136509 7.995356 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556439 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426930 6.270677 2.645813 3.063032 47 H 4.426061 8.601739 6.839897 3.874002 2.512153 48 H 3.062201 7.887414 5.749554 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712191 2.456494 0.000000 39 H 6.302945 4.960194 4.306954 0.000000 40 H 4.764188 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804049 10.085861 7.324197 5.425708 42 H 11.096142 12.249491 13.922016 11.567481 9.485509 43 H 9.734763 11.177400 13.144234 11.543552 9.235672 44 H 6.030597 7.107252 9.061293 8.306222 6.113448 45 H 4.832624 5.528796 7.345093 6.678493 4.606649 46 H 5.807054 6.876299 8.453197 6.377324 4.041520 47 H 5.372199 6.965001 8.864988 7.545812 5.158474 48 H 6.702991 8.111928 9.924022 8.087217 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494508 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661694770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 2422 2242. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000043 0.000000753 0.000000258 2 9 0.000000298 0.000001110 0.000000679 3 9 -0.000000466 0.000000341 -0.000000119 4 8 -0.000000175 -0.000000032 -0.000000115 5 7 0.000000737 0.000000069 0.000000242 6 7 0.000000885 -0.000000737 0.000000231 7 7 0.000000819 -0.000000488 0.000000326 8 7 -0.000000244 0.000000048 -0.000000016 9 7 -0.000000385 -0.000002077 -0.000001127 10 6 0.000000947 -0.000000841 0.000000299 11 6 0.000001007 -0.000000091 0.000000401 12 6 0.000000413 0.000000104 0.000000403 13 6 0.000000074 0.000000341 0.000000119 14 6 -0.000000208 0.000000676 0.000000188 15 6 -0.000000612 0.000000794 -0.000000028 16 6 -0.000000103 0.000000487 0.000000065 17 6 0.000000043 0.000000271 0.000000106 18 6 -0.000000117 -0.000000074 -0.000000061 19 6 -0.000000398 -0.000001714 -0.000001006 20 6 -0.000000215 -0.000000473 -0.000000286 21 6 -0.000000001 -0.000000631 -0.000000334 22 6 -0.000000047 -0.000001051 -0.000000533 23 6 -0.000000364 -0.000001264 -0.000000767 24 6 -0.000000469 -0.000001154 -0.000000773 25 6 -0.000000390 -0.000000775 -0.000000520 26 6 -0.000000023 0.000000536 0.000000246 27 6 -0.000000234 0.000000359 0.000000013 28 6 -0.000000239 0.000000497 0.000000117 29 6 -0.000000138 0.000000915 0.000000321 30 6 0.000000081 0.000001108 0.000000487 31 6 0.000000160 0.000000890 0.000000517 32 1 0.000001054 -0.000001138 0.000000114 33 1 0.000000963 0.000000145 0.000000695 34 1 -0.000000162 -0.000000147 -0.000000162 35 1 -0.000000050 0.000000928 0.000000397 36 1 0.000000043 0.000000278 0.000000163 37 1 0.000000129 -0.000000428 -0.000000126 38 1 0.000000037 -0.000001162 -0.000000513 39 1 -0.000000636 -0.000001349 -0.000000950 40 1 -0.000000533 -0.000000613 -0.000000593 41 1 -0.000000333 0.000000047 -0.000000193 42 1 -0.000000160 0.000001040 0.000000364 43 1 0.000000194 0.000001392 0.000000732 44 1 0.000000651 0.000000469 0.000000563 45 1 0.000000535 0.000000053 0.000000372 46 1 -0.000000822 0.000000540 -0.000000243 47 1 -0.000000807 0.000001046 -0.000000003 48 1 -0.000000696 0.000001002 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000035 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= 4.55D-13 DEPred=-1.16D-11 R=-3.93D-02 Trust test=-3.93D-02 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.43378898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 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0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.062656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939047 7 7 0 2.681258 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972321 10 6 0 3.039734 11.827515 5.584264 11 6 0 1.459746 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352523 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183644 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345652 9.012282 25 6 0 1.325482 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339178 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084722 33 1 0 0.801770 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020646 6.776327 10.485672 38 1 0 0.630866 5.739807 11.979829 39 1 0 3.190853 4.948613 8.607837 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836174 45 1 0 -0.251741 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635562 47 1 0 -2.265114 6.519459 3.637548 48 1 0 -1.371463 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186189 6.195515 3.086656 1.350503 7 N 7.633018 5.326140 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218944 5.844668 6.183120 4.074175 2.083204 11 C 6.596112 4.018617 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179406 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054119 22 C 6.073827 9.959776 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012196 24 C 6.297184 9.316370 9.898635 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823278 4.796611 3.125399 33 H 6.776997 3.412359 5.102632 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746272 11.360537 6.574105 7.303896 38 H 6.770110 10.822116 12.673207 7.979468 8.812671 39 H 7.122447 9.755117 9.735511 5.795001 7.480530 40 H 4.926400 7.377036 7.952434 3.622009 5.632870 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127055 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555417 8.807131 3.732659 4.832392 7.736360 22 C 7.280692 9.532485 4.877856 3.510305 8.355120 23 C 7.207161 9.422980 5.089862 2.592214 8.191115 24 C 6.385522 8.562503 4.252122 3.510837 7.373240 25 C 5.552422 7.755028 2.871222 4.833496 6.672530 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397567 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530409 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370669 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207883 37 H 6.922180 9.124997 4.073551 5.635899 8.125576 38 H 8.110474 10.341295 5.835948 3.493214 9.152381 39 H 6.645956 8.713729 4.891963 3.494513 7.515592 40 H 5.142940 7.242553 2.525498 5.647372 6.241402 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123759 6.257275 8.281066 14.916154 7.131723 43 H 6.713178 6.094323 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985385 2.990119 9.638207 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411891 6.528306 6.146294 6.769052 22 C 9.269067 7.492006 7.594890 7.344592 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393233 6.839694 6.597876 6.599031 6.872929 25 C 7.414736 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625744 6.564935 6.820662 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646147 7.296861 6.939007 7.074724 7.214808 40 H 6.869365 5.155169 4.627045 4.613646 4.791239 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074042 8.928449 7.173712 33 H 5.731540 7.623338 7.225603 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187466 5.883545 4.634031 2.675958 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885336 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485813 46 H 2.766988 4.796140 4.187584 8.573773 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605299 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133989 7.370538 6.859984 33 H 9.105768 10.072958 10.137840 9.239496 8.180896 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791125 6.554757 45 H 5.426156 6.526787 6.825712 6.107315 4.917485 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936292 8.091805 7.127111 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435961 7.197630 7.207252 33 H 3.174615 3.708387 4.122271 4.110037 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143850 10.514474 11.166422 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144550 8.173857 9.455358 10.592943 10.578259 40 H 5.893367 6.117201 7.455051 8.467705 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544441 5.215892 5.207856 37 H 9.150443 8.404844 9.278448 5.631466 6.818162 38 H 11.044716 9.156545 10.911015 7.022238 8.942658 39 H 9.441078 7.424486 9.518374 5.019109 8.084068 40 H 7.126764 6.495599 7.597886 2.752076 5.630500 41 H 3.369655 5.280515 4.270777 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425740 42 H 11.096140 12.249470 13.922001 11.567504 9.485533 43 H 9.734759 11.177377 13.144219 11.543573 9.235693 44 H 6.030579 7.107207 9.061262 8.306255 6.113485 45 H 4.832614 5.528751 7.345064 6.678528 4.606693 46 H 5.807059 6.876305 8.453199 6.377304 4.041495 47 H 5.372208 6.965019 8.864999 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658599901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000016 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3016 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 0.000000702 0.000000388 2 9 0.000000338 0.000001103 0.000000667 3 9 -0.000000446 0.000000328 -0.000000123 4 8 -0.000000125 -0.000000065 -0.000000106 5 7 0.000000661 -0.000000359 0.000000434 6 7 0.000000642 -0.000000466 0.000000165 7 7 0.000001269 -0.000000562 0.000000463 8 7 -0.000000119 0.000000064 -0.000000157 9 7 -0.000000425 -0.000002058 -0.000001164 10 6 0.000000962 -0.000000713 0.000000104 11 6 0.000000849 -0.000000135 0.000000549 12 6 0.000000581 0.000000242 0.000000339 13 6 -0.000000008 0.000000307 0.000000202 14 6 -0.000000163 0.000000629 0.000000178 15 6 -0.000000693 0.000000850 -0.000000012 16 6 -0.000000240 0.000000452 0.000000152 17 6 -0.000000089 0.000000300 0.000000096 18 6 -0.000000161 -0.000000033 -0.000000084 19 6 -0.000000359 -0.000001706 -0.000000970 20 6 -0.000000166 -0.000000476 -0.000000377 21 6 -0.000000064 -0.000000654 -0.000000276 22 6 -0.000000135 -0.000001043 -0.000000504 23 6 -0.000000234 -0.000001346 -0.000000730 24 6 -0.000000449 -0.000001134 -0.000000763 25 6 -0.000000413 -0.000000695 -0.000000590 26 6 -0.000000012 0.000000521 0.000000189 27 6 -0.000000207 0.000000319 0.000000028 28 6 -0.000000297 0.000000559 0.000000033 29 6 -0.000000094 0.000000886 0.000000335 30 6 0.000000069 0.000001087 0.000000580 31 6 0.000000074 0.000000937 0.000000426 32 1 0.000001007 -0.000001156 0.000000091 33 1 0.000000892 0.000000231 0.000000576 34 1 -0.000000177 -0.000000132 -0.000000157 35 1 -0.000000017 0.000000958 0.000000396 36 1 0.000000006 0.000000295 0.000000122 37 1 0.000000139 -0.000000478 -0.000000118 38 1 0.000000016 -0.000001179 -0.000000495 39 1 -0.000000610 -0.000001327 -0.000000963 40 1 -0.000000504 -0.000000611 -0.000000559 41 1 -0.000000347 0.000000045 -0.000000163 42 1 -0.000000160 0.000001042 0.000000366 43 1 0.000000201 0.000001393 0.000000727 44 1 0.000000652 0.000000466 0.000000619 45 1 0.000000539 0.000000050 0.000000315 46 1 -0.000000785 0.000000538 -0.000000227 47 1 -0.000000786 0.000001039 -0.000000016 48 1 -0.000000692 0.000000985 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000031 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= 2.00D-11 DEPred=-1.06D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.71162893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 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0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.242411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979469 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110904 11.214541 5.090712 6 7 0 2.125526 10.941216 5.939060 7 7 0 2.681282 12.651148 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766285 4.199795 11.972321 10 6 0 3.039743 11.827496 5.584274 11 6 0 1.459768 12.231652 4.281607 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369747 7.119391 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277659 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681845 11.262193 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362889 10.063664 22 6 0 0.820028 5.787038 10.912854 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265922 5.345692 9.012287 25 6 0 1.325497 5.920950 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997287 11.884480 6.084740 33 1 0 0.801802 12.632162 3.523087 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070016 8.960871 37 1 0 -1.020675 6.776270 10.485666 38 1 0 0.630842 5.739759 11.979822 39 1 0 3.190884 4.948680 8.607844 40 1 0 1.514002 5.969812 7.105385 41 1 0 1.960988 8.672032 2.421735 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471807 0.357051 44 1 0 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6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179389 20 C 3.982864 7.642705 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829028 6.071514 7.054133 22 C 6.073826 9.959784 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898623 5.606798 7.152356 25 C 4.981853 7.997026 8.962257 4.468928 6.128797 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919652 6.823295 4.796608 3.125399 33 H 6.777015 3.412369 5.102605 4.320779 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040882 6.851080 37 H 4.423457 8.746292 11.360552 6.574123 7.303931 38 H 6.770109 10.822128 12.673217 7.979480 8.812692 39 H 7.122449 9.755101 9.735490 5.794979 7.480478 40 H 4.926403 7.377018 7.952412 3.621979 5.632813 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150766 2.316429 6.159329 3.361936 2.072205 45 H 3.497298 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471312 2.630699 5.189939 47 H 3.463534 4.388896 6.572886 3.945793 5.962632 48 H 4.611345 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289935 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975813 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434926 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364937 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044451 2.306737 7.760532 7.354308 18 C 5.252826 7.378638 1.378670 6.862467 6.560367 19 C 8.261211 10.413671 6.486659 1.163213 9.127022 20 C 5.643476 7.883081 2.462904 5.393122 6.869676 21 C 6.555426 8.807143 3.732661 4.832392 7.736368 22 C 7.280695 9.532489 4.877858 3.510305 8.355120 23 C 7.207140 9.422954 5.089863 2.592214 8.191086 24 C 6.385478 8.562449 4.252120 3.510837 7.373184 25 C 5.552377 7.754978 2.871219 4.833496 6.672478 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483277 5.080318 6.531367 12.821912 5.635122 29 C 6.175888 5.530414 7.208054 13.915185 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370654 9.683562 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908763 8.932600 3.350793 7.717427 8.207882 37 H 6.922210 9.125035 4.073556 5.635898 8.125609 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645892 8.713651 4.891959 3.494514 7.515512 40 H 5.142873 7.242477 2.525493 5.647372 6.241324 41 H 4.189014 4.576919 4.923686 10.699238 4.595902 42 H 7.123774 6.257280 8.281066 14.916150 7.131737 43 H 6.713189 6.094335 7.452677 14.704719 6.975833 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525234 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985375 2.990123 9.638216 6.683623 47 H 6.642789 7.932571 3.470417 10.546430 7.752841 48 H 6.086693 6.954838 4.179220 11.326925 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214550 4.789572 4.817716 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394365 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369019 5.282776 4.933532 5.478280 21 C 8.386927 6.411909 6.528316 6.146298 6.769051 22 C 9.269075 7.492019 7.594897 7.344595 7.885184 23 C 9.275474 7.683387 7.628970 7.543356 7.934263 24 C 8.393191 6.839674 6.597865 6.599029 6.872939 25 C 7.414696 5.641185 5.342655 5.237058 5.562506 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671654 37 H 8.625783 6.564969 6.820681 6.312892 7.046764 38 H 10.104173 8.352779 8.556452 8.275306 8.863555 39 H 8.646084 7.296829 6.938988 7.074720 7.214820 40 H 6.869302 5.155132 4.627021 4.613642 4.791255 41 H 4.047374 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777550 7.956502 7.074028 8.928408 7.173690 33 H 5.731542 7.623351 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139695 5.008905 9.885333 6.130770 45 H 2.556636 3.927247 3.540249 8.132812 4.485815 46 H 2.766988 4.796137 4.187585 8.573781 5.083940 47 H 2.690421 4.482093 4.395358 9.435868 5.582051 48 H 3.436362 5.706847 5.403191 10.241514 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031112 7.922390 6.712240 27 C 8.698119 9.605305 9.359043 8.136728 7.052731 28 C 10.081368 10.988523 10.717451 9.472951 8.413587 29 C 10.846738 11.853571 11.708558 10.518362 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949488 8.401456 8.133954 7.370474 6.859925 33 H 9.105787 10.072969 10.137826 9.239458 8.180861 34 H 5.103130 5.998762 5.846267 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662782 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065140 12.224328 12.325074 11.274980 10.012228 44 H 7.095272 8.254004 8.567306 7.791110 6.554741 45 H 5.426176 6.526802 6.825711 6.107298 4.917465 46 H 6.440692 7.428283 7.307525 6.150619 4.920045 47 H 6.779492 7.936288 8.091810 7.127126 5.814767 48 H 7.831952 8.934990 8.935006 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207267 33 H 3.174602 3.708365 4.122248 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340722 9.143866 10.514491 11.166439 10.527538 38 H 10.055671 10.629300 12.014886 12.850671 12.390308 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893344 6.117177 7.455029 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991172 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544457 5.215892 5.207856 37 H 9.150461 8.404873 9.278490 5.631481 6.818169 38 H 11.044728 9.156557 10.911040 7.022248 8.942662 39 H 9.441060 7.424396 9.518316 5.019090 8.084063 40 H 7.126744 6.495515 7.597828 2.752046 5.630495 41 H 3.369655 5.280524 4.270751 3.172618 4.523839 42 H 3.390749 7.978823 4.877103 6.933497 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324202 5.425714 42 H 11.096141 12.249487 13.922013 11.567484 9.485513 43 H 9.734762 11.177396 13.144231 11.543555 9.235676 44 H 6.030593 7.107243 9.061287 8.306228 6.113454 45 H 4.832622 5.528787 7.345087 6.678500 4.606657 46 H 5.807055 6.876300 8.453198 6.377321 4.041516 47 H 5.372201 6.965005 8.864990 7.545808 5.158468 48 H 6.702993 8.111929 9.924022 8.087214 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661398496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000052 0.000000753 0.000000272 2 9 0.000000303 0.000001109 0.000000680 3 9 -0.000000464 0.000000339 -0.000000119 4 8 -0.000000172 -0.000000034 -0.000000112 5 7 0.000000765 0.000000033 0.000000270 6 7 0.000000848 -0.000000707 0.000000215 7 7 0.000000858 -0.000000486 0.000000327 8 7 -0.000000232 0.000000051 -0.000000023 9 7 -0.000000392 -0.000002073 -0.000001134 10 6 0.000000946 -0.000000856 0.000000303 11 6 0.000000957 -0.000000104 0.000000406 12 6 0.000000439 0.000000130 0.000000399 13 6 0.000000073 0.000000336 0.000000135 14 6 -0.000000205 0.000000670 0.000000184 15 6 -0.000000619 0.000000798 -0.000000029 16 6 -0.000000092 0.000000476 0.000000097 17 6 0.000000026 0.000000275 0.000000106 18 6 -0.000000116 -0.000000063 -0.000000099 19 6 -0.000000396 -0.000001713 -0.000001004 20 6 -0.000000210 -0.000000474 -0.000000293 21 6 -0.000000011 -0.000000634 -0.000000320 22 6 -0.000000047 -0.000001057 -0.000000532 23 6 -0.000000351 -0.000001271 -0.000000765 24 6 -0.000000467 -0.000001150 -0.000000763 25 6 -0.000000383 -0.000000769 -0.000000532 26 6 -0.000000027 0.000000535 0.000000241 27 6 -0.000000231 0.000000354 0.000000014 28 6 -0.000000243 0.000000505 0.000000107 29 6 -0.000000138 0.000000914 0.000000324 30 6 0.000000082 0.000001104 0.000000495 31 6 0.000000153 0.000000895 0.000000506 32 1 0.000001059 -0.000001138 0.000000116 33 1 0.000000956 0.000000156 0.000000679 34 1 -0.000000168 -0.000000142 -0.000000167 35 1 -0.000000048 0.000000932 0.000000396 36 1 0.000000038 0.000000280 0.000000159 37 1 0.000000128 -0.000000433 -0.000000125 38 1 0.000000034 -0.000001165 -0.000000512 39 1 -0.000000634 -0.000001345 -0.000000951 40 1 -0.000000532 -0.000000611 -0.000000587 41 1 -0.000000334 0.000000046 -0.000000190 42 1 -0.000000160 0.000001039 0.000000365 43 1 0.000000196 0.000001391 0.000000733 44 1 0.000000650 0.000000467 0.000000568 45 1 0.000000537 0.000000055 0.000000361 46 1 -0.000000819 0.000000540 -0.000000241 47 1 -0.000000806 0.000001045 -0.000000004 48 1 -0.000000696 0.000001000 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000028 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -1.68D-11 DEPred=-7.24D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.39463669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 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-0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.937494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681260 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199776 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379677 15 6 0 -1.369737 7.119385 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362915 10.063667 22 6 0 0.820039 5.787060 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345655 9.012283 25 6 0 1.325483 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084724 33 1 0 0.801773 12.632179 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020649 6.776322 10.485672 38 1 0 0.630863 5.739802 11.979828 39 1 0 3.190855 4.948619 8.607837 40 1 0 1.513977 5.969759 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357050 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610091 2.852449 0.000000 6 N 5.938702 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218944 5.844669 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898634 5.606811 7.152389 25 C 4.981851 7.997035 8.962269 4.468942 6.128829 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823280 4.796611 3.125399 33 H 6.776998 3.412360 5.102629 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746274 11.360538 6.574107 7.303899 38 H 6.770110 10.822117 12.673208 7.979469 8.812673 39 H 7.122447 9.755116 9.735509 5.794999 7.480526 40 H 4.926400 7.377034 7.952432 3.622006 5.632865 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975845 0.000000 11 C 2.203544 1.322386 5.676599 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172180 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261233 10.413700 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207160 9.422978 5.089862 2.592214 8.191113 24 C 6.385519 8.562498 4.252122 3.510837 7.373235 25 C 5.552418 7.755024 2.871221 4.833496 6.672526 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915189 6.306045 30 C 5.916244 5.428594 6.690524 13.790192 6.208606 31 C 4.909031 4.873724 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683602 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163213 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125001 4.073551 5.635899 8.125579 38 H 8.110476 10.341298 5.835948 3.493214 9.152383 39 H 6.645951 8.713723 4.891962 3.494513 7.515585 40 H 5.142934 7.242546 2.525497 5.647372 6.241395 41 H 4.189002 4.576929 4.923688 10.699242 4.595898 42 H 7.123760 6.257275 8.281066 14.916153 7.131724 43 H 6.713179 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683626 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086688 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386914 6.411893 6.528307 6.146295 6.769052 22 C 9.269068 7.492007 7.594891 7.344593 7.885183 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393230 6.839692 6.597875 6.599030 6.872930 25 C 7.414733 5.641203 5.342667 5.237060 5.562497 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625748 6.564939 6.820664 6.312886 7.046768 38 H 10.104153 8.352760 8.556441 8.275303 8.863557 39 H 8.646142 7.296858 6.939006 7.074724 7.214808 40 H 6.869360 5.155165 4.627043 4.613646 4.791240 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928446 7.173710 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008898 9.885336 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518372 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131650 31 C 8.978971 10.109968 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133987 7.370533 6.859979 33 H 9.105770 10.072959 10.137839 9.239493 8.180893 34 H 5.103123 5.998757 5.846269 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923795 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274989 10.012236 44 H 7.095253 8.253990 8.567306 7.791124 6.554755 45 H 5.426158 6.526789 6.825712 6.107314 4.917483 46 H 6.440692 7.428282 7.307518 6.150607 4.920034 47 H 6.779498 7.936291 8.091805 7.127112 5.814754 48 H 7.831952 8.934989 8.935000 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197632 7.207253 33 H 3.174613 3.708385 4.122269 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514476 11.166423 10.527522 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144548 8.173855 9.455356 10.592941 10.578258 40 H 5.893365 6.117199 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150445 8.404847 9.278453 5.631467 6.818163 38 H 11.044717 9.156546 10.911018 7.022239 8.942659 39 H 9.441076 7.424478 9.518369 5.019107 8.084068 40 H 7.126762 6.495591 7.597881 2.752073 5.630500 41 H 3.369655 5.280516 4.270774 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270691 2.645808 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085849 7.324222 5.425737 42 H 11.096140 12.249472 13.922003 11.567502 9.485531 43 H 9.734759 11.177379 13.144220 11.543571 9.235692 44 H 6.030580 7.107210 9.061265 8.306253 6.113482 45 H 4.832614 5.528754 7.345066 6.678526 4.606690 46 H 5.807059 6.876304 8.453198 6.377305 4.041497 47 H 5.372208 6.965018 8.864998 7.545788 5.158445 48 H 6.702996 8.111931 9.924022 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658900330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000011 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000711 0.000000358 2 9 0.000000333 0.000001106 0.000000669 3 9 -0.000000449 0.000000329 -0.000000123 4 8 -0.000000143 -0.000000058 -0.000000107 5 7 0.000000713 -0.000000271 0.000000399 6 7 0.000000654 -0.000000482 0.000000157 7 7 0.000001184 -0.000000503 0.000000369 8 7 -0.000000155 0.000000066 -0.000000128 9 7 -0.000000378 -0.000002086 -0.000001122 10 6 0.000000949 -0.000000805 0.000000200 11 6 0.000000851 -0.000000162 0.000000549 12 6 0.000000563 0.000000222 0.000000353 13 6 0.000000008 0.000000323 0.000000188 14 6 -0.000000167 0.000000640 0.000000175 15 6 -0.000000677 0.000000837 -0.000000014 16 6 -0.000000209 0.000000448 0.000000143 17 6 -0.000000065 0.000000289 0.000000102 18 6 -0.000000147 -0.000000031 -0.000000104 19 6 -0.000000561 -0.000001586 -0.000001152 20 6 -0.000000183 -0.000000470 -0.000000376 21 6 -0.000000036 -0.000000673 -0.000000231 22 6 -0.000000002 -0.000001101 -0.000000552 23 6 -0.000000197 -0.000001365 -0.000000685 24 6 -0.000000469 -0.000001143 -0.000000628 25 6 -0.000000358 -0.000000730 -0.000000567 26 6 -0.000000014 0.000000520 0.000000202 27 6 -0.000000217 0.000000325 0.000000032 28 6 -0.000000285 0.000000545 0.000000046 29 6 -0.000000101 0.000000892 0.000000329 30 6 0.000000068 0.000001092 0.000000567 31 6 0.000000092 0.000000924 0.000000442 32 1 0.000001031 -0.000001142 0.000000097 33 1 0.000000919 0.000000213 0.000000600 34 1 -0.000000169 -0.000000135 -0.000000158 35 1 -0.000000024 0.000000954 0.000000396 36 1 0.000000006 0.000000290 0.000000136 37 1 0.000000117 -0.000000474 -0.000000122 38 1 0.000000001 -0.000001179 -0.000000526 39 1 -0.000000634 -0.000001304 -0.000000967 40 1 -0.000000508 -0.000000596 -0.000000575 41 1 -0.000000346 0.000000045 -0.000000170 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000200 0.000001394 0.000000728 44 1 0.000000650 0.000000467 0.000000611 45 1 0.000000538 0.000000052 0.000000316 46 1 -0.000000794 0.000000541 -0.000000230 47 1 -0.000000791 0.000001039 -0.000000014 48 1 -0.000000693 0.000000989 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000036 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= 7.73D-12 DEPred=-5.94D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.76411214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13853 D37 0.97598 0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09014 -0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10324 0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96355 D59 3.05346 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 0.00001 -1.76926 D66 1.34383 0.00000 0.00000 0.00001 0.00001 1.34384 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00003 0.00003 2.86932 D74 -0.27340 0.00000 0.00000 0.00003 0.00003 -0.27336 D75 -0.28806 0.00000 0.00000 0.00003 0.00003 -0.28803 D76 2.85245 0.00000 0.00000 0.00003 0.00003 2.85248 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02959 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.221658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817170 2.790037 3 9 0 2.391328 9.345235 -0.041479 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110907 11.214541 5.090711 6 7 0 2.125528 10.941216 5.939061 7 7 0 2.681289 12.651142 4.565561 8 7 0 -0.489328 7.380106 6.492309 9 7 0 3.766286 4.199797 11.972322 10 6 0 3.039747 11.827493 5.584274 11 6 0 1.459774 12.231648 4.281603 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352529 8.344517 4.379679 15 6 0 -1.369749 7.119393 3.455923 16 6 0 -1.475309 7.895681 5.810244 17 6 0 -2.183650 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772167 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110585 6.362875 10.063663 22 6 0 0.820021 5.787025 10.912853 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265929 5.345708 9.012289 25 6 0 1.325504 5.920965 8.171947 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188354 9.284799 1.974628 28 6 0 1.303021 9.709453 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997290 11.884476 6.084740 33 1 0 0.801809 12.632157 3.523081 34 1 0 0.898477 7.980578 5.330079 35 1 0 -2.210878 8.979446 4.143990 36 1 0 -2.733846 7.070014 8.960871 37 1 0 -1.020687 6.776245 10.485664 38 1 0 0.630830 5.739735 11.979819 39 1 0 3.190896 4.948707 8.607848 40 1 0 1.514013 5.969837 7.105390 41 1 0 1.960986 8.672030 2.421734 42 1 0 0.462292 10.806134 -0.986515 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941701 11.087871 4.836171 45 1 0 -0.251743 10.115181 6.146550 46 1 0 -0.490048 6.497026 3.635560 47 1 0 -2.265128 6.519468 3.637553 48 1 0 -1.371480 7.427380 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927428 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884226 5.610094 2.852444 0.000000 6 N 5.938705 5.186196 6.195535 3.086660 1.350503 7 N 7.633031 5.326152 5.677845 4.515759 2.192192 8 N 2.556052 5.270884 7.406098 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011225 10.179108 10 C 7.218949 5.844677 6.183134 4.074169 2.083204 11 C 6.596128 4.018627 5.280929 3.827113 1.345686 12 C 4.088704 3.015389 5.833711 2.422628 1.446312 13 C 4.036806 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715537 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977105 5.927562 18 C 2.543225 6.358971 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242063 7.976603 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060382 21 C 4.699270 8.734475 10.829032 6.071519 7.054144 22 C 6.073826 9.959788 11.624425 6.958453 7.964916 23 C 6.764675 10.225736 11.204116 6.763244 8.012181 24 C 6.297186 9.316358 9.898619 5.606794 7.152346 25 C 4.981854 7.997023 8.962253 4.468923 6.128786 26 C 5.267969 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611427 1.354431 4.068847 3.688101 3.682629 32 H 8.006679 6.919653 6.823299 4.796608 3.125399 33 H 6.777019 3.412370 5.102599 4.320775 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851084 37 H 4.423457 8.746301 11.360559 6.574131 7.303950 38 H 6.770108 10.822135 12.673223 7.979486 8.812706 39 H 7.122450 9.755094 9.735482 5.794971 7.480460 40 H 4.926405 7.377011 7.952403 3.621966 5.632792 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444168 44 H 4.150770 2.316429 6.159329 3.361936 2.072205 45 H 3.497302 3.846044 6.772765 2.721191 2.044554 46 H 4.208511 4.651706 5.471311 2.630699 5.189938 47 H 3.463530 4.388896 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194512 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975809 0.000000 11 C 2.203544 1.322387 5.676591 11.356838 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297991 4.422653 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743628 6.945679 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044454 2.306736 7.760532 7.354311 18 C 5.252827 7.378639 1.378670 6.862467 6.560368 19 C 8.261209 10.413668 6.486658 1.163213 9.127018 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555437 8.807155 3.732663 4.832392 7.736379 22 C 7.280704 9.532499 4.877859 3.510305 8.355130 23 C 7.207139 9.422952 5.089863 2.592214 8.191084 24 C 6.385465 8.562434 4.252119 3.510836 7.373169 25 C 5.552364 7.754964 2.871218 4.833495 6.672463 26 C 4.023525 4.382582 4.427012 11.345337 4.659436 27 C 4.397583 4.502672 5.181883 11.508990 4.787744 28 C 5.483280 5.080317 6.531367 12.821912 5.635124 29 C 6.175891 5.530413 7.208054 13.915185 6.306059 30 C 5.916257 5.428602 6.690524 13.790189 6.208619 31 C 4.909042 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683557 1.081944 33 H 3.232408 2.149318 6.169877 12.299694 3.147119 34 H 3.262191 5.057378 1.907183 8.163211 4.410034 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908766 8.932604 3.350793 7.717427 8.207885 37 H 6.922230 9.125057 4.073558 5.635897 8.125630 38 H 8.110505 10.341332 5.835952 3.493214 9.152414 39 H 6.645871 8.713626 4.891958 3.494514 7.515487 40 H 5.142848 7.242451 2.525491 5.647371 6.241297 41 H 4.189017 4.576917 4.923686 10.699238 4.595904 42 H 7.123777 6.257280 8.281066 14.916149 7.131739 43 H 6.713191 6.094336 7.452678 14.704719 6.975835 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647847 6.985372 2.990124 9.638217 6.683623 47 H 6.642789 7.932570 3.470417 10.546430 7.752841 48 H 6.086694 6.954836 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522579 1.504342 2.481249 17 C 7.214554 4.789575 4.817717 3.915581 4.672530 18 C 6.681097 4.387805 4.270114 3.670763 4.346681 19 C 10.394363 8.972014 8.927985 8.919926 9.263367 20 C 7.400313 5.369021 5.282777 4.933532 5.478280 21 C 8.386939 6.411918 6.528321 6.146299 6.769050 22 C 9.269085 7.492026 7.594902 7.344597 7.885183 23 C 9.275473 7.683387 7.628970 7.543356 7.934264 24 C 8.393179 6.839668 6.597860 6.599028 6.872941 25 C 7.414684 5.641177 5.342650 5.237057 5.562509 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752296 3.588021 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601515 4.874299 5.925432 34 H 4.414290 2.665911 1.923667 2.470373 3.065772 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131695 5.747493 5.877009 4.951738 5.671652 37 H 8.625804 6.564985 6.820691 6.312895 7.046762 38 H 10.104188 8.352791 8.556459 8.275308 8.863553 39 H 8.646063 7.296817 6.938980 7.074719 7.214824 40 H 6.869279 5.155116 4.627011 4.613639 4.791260 41 H 4.047371 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091393 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616153 11.491680 7.770011 32 H 6.777549 7.956504 7.074028 8.928404 7.173689 33 H 5.731543 7.623355 7.225607 11.307116 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829013 2.741430 2.729873 4.583050 2.163401 38 H 6.866409 5.069143 4.648093 2.675481 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035286 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876280 44 H 3.379887 5.139699 5.008907 9.885333 6.130772 45 H 2.556637 3.927251 3.540251 8.132812 4.485817 46 H 2.766988 4.796136 4.187585 8.573783 5.083941 47 H 2.690421 4.482090 4.395357 9.435868 5.582051 48 H 3.436362 5.706845 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036402 9.077348 9.031112 7.922386 6.712235 27 C 8.698124 9.605309 9.359044 8.136724 7.052727 28 C 10.081373 10.988527 10.717451 9.472947 8.413582 29 C 10.846742 11.853575 11.708558 10.518358 9.377559 30 C 10.332332 11.439323 11.457319 10.361672 9.131636 31 C 8.978985 10.109979 10.189790 9.146824 7.884951 32 H 7.949500 8.401466 8.133951 7.370458 6.859909 33 H 9.105798 10.072978 10.137825 9.239447 8.180850 34 H 5.103134 5.998766 5.846267 4.729814 3.535615 35 H 6.804424 8.074367 8.403189 7.546270 6.171283 36 H 2.932182 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040141 8.662782 7.388696 6.406025 42 H 11.923806 12.919535 12.745441 11.534533 10.415731 43 H 11.065144 12.224332 12.325074 11.274977 10.012224 44 H 7.095281 8.254011 8.567306 7.791104 6.554734 45 H 5.426186 6.526810 6.825711 6.107291 4.917457 46 H 6.440690 7.428282 7.307526 6.150623 4.920049 47 H 6.779488 7.936284 8.091811 7.127130 5.814772 48 H 7.831951 8.934990 8.935007 7.822213 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197650 7.207270 33 H 3.174598 3.708359 4.122242 4.110017 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340731 9.143874 10.514498 11.166447 10.527547 38 H 10.055678 10.629306 12.014892 12.850677 12.390314 39 H 8.144523 8.173828 9.455330 10.592917 10.578234 40 H 5.893335 6.117168 7.455020 8.467676 8.313680 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731920 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041088 4.991169 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860999 8.761242 8.544462 5.215893 5.207856 37 H 9.150470 8.404895 9.278511 5.631489 6.818173 38 H 11.044734 9.156575 10.911055 7.022254 8.942664 39 H 9.441053 7.424368 9.518297 5.019083 8.084061 40 H 7.126736 6.495487 7.597807 2.752034 5.630493 41 H 3.369655 5.280526 4.270745 3.172618 4.523839 42 H 3.390749 7.978827 4.877098 6.933497 6.066688 43 H 2.136509 7.995355 4.120215 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644924 2.556438 45 H 4.109455 4.603098 3.785199 2.558546 3.022970 46 H 4.246878 7.426931 6.270675 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874002 2.512153 48 H 3.062201 7.887414 5.749552 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312187 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804053 10.085864 7.324194 5.425703 42 H 11.096142 12.249495 13.922019 11.567477 9.485505 43 H 9.734763 11.177404 13.144238 11.543549 9.235668 44 H 6.030597 7.107259 9.061298 8.306217 6.113441 45 H 4.832626 5.528805 7.345099 6.678488 4.606641 46 H 5.807054 6.876297 8.453195 6.377326 4.041523 47 H 5.372197 6.964998 8.864985 7.545815 5.158478 48 H 6.702991 8.111927 9.924021 8.087218 5.702669 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390535 6.054297 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661637845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000054 0.000000748 0.000000275 2 9 0.000000291 0.000001112 0.000000685 3 9 -0.000000469 0.000000343 -0.000000117 4 8 -0.000000154 -0.000000040 -0.000000115 5 7 0.000000646 -0.000000051 0.000000286 6 7 0.000000899 -0.000000695 0.000000195 7 7 0.000000931 -0.000000534 0.000000441 8 7 -0.000000257 0.000000076 -0.000000086 9 7 -0.000000434 -0.000002042 -0.000001173 10 6 0.000000956 -0.000000763 0.000000228 11 6 0.000001041 -0.000000078 0.000000421 12 6 0.000000406 0.000000112 0.000000412 13 6 0.000000058 0.000000347 0.000000122 14 6 -0.000000216 0.000000699 0.000000205 15 6 -0.000000606 0.000000788 -0.000000026 16 6 -0.000000021 0.000000449 0.000000097 17 6 -0.000000016 0.000000269 0.000000128 18 6 -0.000000141 -0.000000054 -0.000000092 19 6 -0.000000240 -0.000001817 -0.000000861 20 6 -0.000000197 -0.000000493 -0.000000243 21 6 -0.000000049 -0.000000610 -0.000000350 22 6 -0.000000127 -0.000001021 -0.000000508 23 6 -0.000000378 -0.000001257 -0.000000774 24 6 -0.000000454 -0.000001146 -0.000000870 25 6 -0.000000403 -0.000000759 -0.000000566 26 6 -0.000000043 0.000000544 0.000000251 27 6 -0.000000224 0.000000359 -0.000000001 28 6 -0.000000235 0.000000495 0.000000120 29 6 -0.000000148 0.000000920 0.000000327 30 6 0.000000095 0.000001103 0.000000472 31 6 0.000000167 0.000000888 0.000000519 32 1 0.000001018 -0.000001144 0.000000096 33 1 0.000000912 0.000000165 0.000000642 34 1 -0.000000168 -0.000000149 -0.000000158 35 1 -0.000000052 0.000000925 0.000000392 36 1 0.000000062 0.000000284 0.000000151 37 1 0.000000146 -0.000000427 -0.000000131 38 1 0.000000042 -0.000001163 -0.000000485 39 1 -0.000000615 -0.000001361 -0.000000951 40 1 -0.000000541 -0.000000613 -0.000000584 41 1 -0.000000326 0.000000045 -0.000000194 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000194 0.000001390 0.000000736 44 1 0.000000649 0.000000475 0.000000551 45 1 0.000000542 0.000000052 0.000000369 46 1 -0.000000823 0.000000538 -0.000000243 47 1 -0.000000809 0.000001048 -0.000000001 48 1 -0.000000696 0.000001005 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000034 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.36D-11 DEPred=-1.22D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.68472900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 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0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 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3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.208928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379677 15 6 0 -1.369737 7.119386 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362914 10.063667 22 6 0 0.820039 5.787060 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345656 9.012283 25 6 0 1.325483 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801773 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020649 6.776322 10.485672 38 1 0 0.630863 5.739802 11.979828 39 1 0 3.190856 4.948620 8.607837 40 1 0 1.513977 5.969760 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852449 0.000000 6 N 5.938703 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218945 5.844669 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071506 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316370 9.898634 5.606810 7.152388 25 C 4.981851 7.997035 8.962268 4.468941 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102629 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851076 37 H 4.423459 8.746274 11.360538 6.574107 7.303899 38 H 6.770110 10.822117 12.673208 7.979469 8.812673 39 H 7.122447 9.755115 9.735509 5.794999 7.480525 40 H 4.926400 7.377034 7.952432 3.622005 5.632864 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207159 9.422978 5.089862 2.592214 8.191112 24 C 6.385518 8.562497 4.252122 3.510836 7.373234 25 C 5.552417 7.755023 2.871221 4.833495 6.672525 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915189 6.306045 30 C 5.916244 5.428594 6.690524 13.790192 6.208606 31 C 4.909031 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057395 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125001 4.073551 5.635899 8.125579 38 H 8.110476 10.341297 5.835948 3.493214 9.152383 39 H 6.645949 8.713721 4.891962 3.494513 7.515584 40 H 5.142933 7.242545 2.525497 5.647372 6.241394 41 H 4.189003 4.576930 4.923688 10.699242 4.595899 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713179 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394385 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386913 6.411893 6.528307 6.146295 6.769052 22 C 9.269068 7.492007 7.594891 7.344593 7.885183 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393229 6.839692 6.597875 6.599030 6.872930 25 C 7.414732 5.641203 5.342667 5.237060 5.562498 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877005 4.951738 5.671658 37 H 8.625748 6.564939 6.820664 6.312886 7.046768 38 H 10.104153 8.352760 8.556441 8.275303 8.863557 39 H 8.646141 7.296857 6.939005 7.074724 7.214809 40 H 6.869359 5.155165 4.627043 4.613645 4.791241 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956508 7.074040 8.928445 7.173710 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518372 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131650 31 C 8.978971 10.109968 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133986 7.370532 6.859978 33 H 9.105770 10.072959 10.137839 9.239492 8.180893 34 H 5.103123 5.998757 5.846268 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923795 12.919525 12.745443 11.534547 10.415744 43 H 11.065131 12.224321 12.325075 11.274989 10.012236 44 H 7.095253 8.253990 8.567306 7.791124 6.554755 45 H 5.426158 6.526789 6.825712 6.107314 4.917483 46 H 6.440692 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936291 8.091805 7.127113 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616166 6.435963 7.197632 7.207254 33 H 3.174613 3.708385 4.122269 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514476 11.166423 10.527522 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173855 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150445 8.404847 9.278453 5.631467 6.818163 38 H 11.044717 9.156546 10.911018 7.022239 8.942659 39 H 9.441076 7.424477 9.518368 5.019107 8.084067 40 H 7.126762 6.495590 7.597880 2.752073 5.630500 41 H 3.369655 5.280516 4.270774 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270691 2.645809 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085849 7.324222 5.425737 42 H 11.096140 12.249472 13.922002 11.567501 9.485530 43 H 9.734759 11.177379 13.144220 11.543571 9.235691 44 H 6.030580 7.107210 9.061265 8.306253 6.113482 45 H 4.832614 5.528754 7.345066 6.678525 4.606689 46 H 5.807058 6.876304 8.453199 6.377305 4.041497 47 H 5.372208 6.965018 8.864998 7.545789 5.158446 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658882215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000020 0.000000729 0.000000368 2 9 0.000000345 0.000001102 0.000000663 3 9 -0.000000438 0.000000324 -0.000000130 4 8 -0.000000157 -0.000000057 -0.000000098 5 7 0.000000902 -0.000000307 0.000000501 6 7 0.000000472 -0.000000410 0.000000021 7 7 0.000001301 -0.000000399 0.000000310 8 7 -0.000000195 0.000000054 -0.000000048 9 7 -0.000000447 -0.000002046 -0.000001184 10 6 0.000000945 -0.000000917 0.000000295 11 6 0.000000603 -0.000000294 0.000000572 12 6 0.000000651 0.000000322 0.000000355 13 6 0.000000005 0.000000324 0.000000195 14 6 -0.000000163 0.000000633 0.000000140 15 6 -0.000000690 0.000000843 -0.000000020 16 6 -0.000000123 0.000000412 0.000000208 17 6 -0.000000019 0.000000278 0.000000111 18 6 -0.000000082 -0.000000015 -0.000000216 19 6 -0.000000235 -0.000001781 -0.000000856 20 6 -0.000000191 -0.000000469 -0.000000387 21 6 -0.000000049 -0.000000658 -0.000000316 22 6 -0.000000199 -0.000001018 -0.000000483 23 6 -0.000000304 -0.000001301 -0.000000798 24 6 -0.000000452 -0.000001114 -0.000000842 25 6 -0.000000443 -0.000000683 -0.000000570 26 6 -0.000000014 0.000000515 0.000000187 27 6 -0.000000236 0.000000325 0.000000056 28 6 -0.000000288 0.000000550 0.000000043 29 6 -0.000000100 0.000000895 0.000000323 30 6 0.000000056 0.000001092 0.000000591 31 6 0.000000099 0.000000911 0.000000441 32 1 0.000001074 -0.000001129 0.000000108 33 1 0.000000934 0.000000238 0.000000586 34 1 -0.000000173 -0.000000127 -0.000000171 35 1 -0.000000026 0.000000961 0.000000394 36 1 -0.000000011 0.000000291 0.000000134 37 1 0.000000132 -0.000000493 -0.000000110 38 1 0.000000020 -0.000001199 -0.000000485 39 1 -0.000000592 -0.000001322 -0.000000951 40 1 -0.000000494 -0.000000604 -0.000000540 41 1 -0.000000350 0.000000046 -0.000000170 42 1 -0.000000159 0.000001043 0.000000360 43 1 0.000000200 0.000001394 0.000000725 44 1 0.000000651 0.000000447 0.000000625 45 1 0.000000533 0.000000054 0.000000283 46 1 -0.000000789 0.000000541 -0.000000226 47 1 -0.000000791 0.000001036 -0.000000015 48 1 -0.000000693 0.000000984 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000048 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.86D-11 DEPred=-1.21D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.44990964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-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 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.900927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979467 6.699242 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391325 9.345232 -0.041481 4 8 0 1.083777 8.428250 4.480557 5 7 0 1.110909 11.214538 5.090711 6 7 0 2.125527 10.941213 5.939064 7 7 0 2.681297 12.651134 4.565562 8 7 0 -0.489328 7.380108 6.492309 9 7 0 3.766288 4.199804 11.972323 10 6 0 3.039750 11.827486 5.584277 11 6 0 1.459781 12.231643 4.281602 12 6 0 -0.109696 10.439044 5.114162 13 6 0 -0.053195 9.196323 4.182569 14 6 0 -1.352530 8.344519 4.379680 15 6 0 -1.369753 7.119395 3.455923 16 6 0 -1.475310 7.895682 5.810245 17 6 0 -2.183651 7.277656 8.054297 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981170 4.681852 11.262194 20 6 0 0.123639 6.433674 8.681928 21 6 0 -0.110590 6.362866 10.063661 22 6 0 0.820017 5.787017 10.912852 23 6 0 2.016336 5.273706 10.389927 24 6 0 2.265936 5.345722 9.012291 25 6 0 1.325509 5.920977 8.171949 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188351 9.284798 1.974627 28 6 0 1.303018 9.709451 0.659608 29 6 0 0.339169 10.493151 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891915 10.436119 2.099971 32 1 0 3.997293 11.884468 6.084745 33 1 0 0.801820 12.632152 3.523078 34 1 0 0.898476 7.980579 5.330079 35 1 0 -2.210879 8.979449 4.143992 36 1 0 -2.733847 7.070010 8.960869 37 1 0 -1.020697 6.776226 10.485662 38 1 0 0.630821 5.739719 11.979817 39 1 0 3.190907 4.948730 8.607851 40 1 0 1.514023 5.969857 7.105392 41 1 0 1.960983 8.672028 2.421733 42 1 0 0.462289 10.806133 -0.986516 43 1 0 -1.565892 11.471808 0.357051 44 1 0 -0.941699 11.087874 4.836169 45 1 0 -0.251743 10.115182 6.146549 46 1 0 -0.490052 6.497028 3.635559 47 1 0 -2.265132 6.519471 3.637554 48 1 0 -1.371484 7.427382 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927430 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447022 3.884228 5.610095 2.852442 0.000000 6 N 5.938705 5.186198 6.195540 3.086660 1.350503 7 N 7.633034 5.326155 5.677844 4.515755 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384985 9 N 9.349225 12.699489 13.141440 9.011225 10.179102 10 C 7.218950 5.844680 6.183138 4.074167 2.083204 11 C 6.596133 4.018630 5.280927 3.827109 1.345686 12 C 4.088707 3.015389 5.833711 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715535 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714636 6.346404 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188864 11.582968 12.242063 7.976603 9.179383 20 C 3.982864 7.642705 9.471929 4.748865 6.060380 21 C 4.699270 8.734479 10.829034 6.071522 7.054149 22 C 6.073826 9.959791 11.624427 6.958455 7.964919 23 C 6.764676 10.225736 11.204116 6.763244 8.012177 24 C 6.297187 9.316354 9.898616 5.606790 7.152334 25 C 4.981854 7.997019 8.962250 4.468918 6.128774 26 C 5.267970 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155931 30 C 6.931798 2.343703 3.610226 4.799942 4.715042 31 C 5.611428 1.354431 4.068847 3.688101 3.682631 32 H 8.006679 6.919656 6.823305 4.796607 3.125399 33 H 6.777026 3.412374 5.102592 4.320770 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249757 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257326 10.605957 6.040883 6.851087 37 H 4.423456 8.746307 11.360564 6.574137 7.303962 38 H 6.770107 10.822139 12.673227 7.979490 8.812713 39 H 7.122451 9.755089 9.735476 5.794964 7.480442 40 H 4.926406 7.377005 7.952397 3.621957 5.632773 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125373 43 H 7.374192 2.555517 4.510069 5.769515 5.444171 44 H 4.150776 2.316428 6.159328 3.361936 2.072205 45 H 3.497305 3.846043 6.772765 2.721192 2.044554 46 H 4.208509 4.651706 5.471309 2.630699 5.189937 47 H 3.463527 4.388895 6.572884 3.945793 5.962632 48 H 4.611341 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452530 6.445846 0.000000 9 N 9.194505 11.289921 7.632507 0.000000 10 C 1.321801 1.358184 5.749617 9.975798 0.000000 11 C 2.203544 1.322387 5.676588 11.356831 2.087248 12 C 2.434925 3.603324 3.376463 10.049166 3.473872 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903664 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364941 6.792623 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038616 8.044456 2.306736 7.760533 7.354310 18 C 5.252824 7.378637 1.378670 6.862468 6.560364 19 C 8.261201 10.413658 6.486659 1.163213 9.127008 20 C 5.643472 7.883077 2.462904 5.393122 6.869670 21 C 6.555440 8.807159 3.732664 4.832392 7.736382 22 C 7.280705 9.532500 4.877860 3.510305 8.355130 23 C 7.207132 9.422943 5.089863 2.592214 8.191074 24 C 6.385450 8.562417 4.252119 3.510837 7.373150 25 C 5.552349 7.754947 2.871217 4.833496 6.672445 26 C 4.023528 4.382582 4.427011 11.345337 4.659438 27 C 4.397587 4.502671 5.181882 11.508990 4.787746 28 C 5.483285 5.080317 6.531367 12.821912 5.635128 29 C 6.175896 5.530416 7.208053 13.915185 6.306064 30 C 5.916260 5.428606 6.690524 13.790188 6.208623 31 C 4.909044 4.873734 5.365996 12.571946 5.434546 32 H 2.101061 2.151172 6.370646 9.683543 1.081944 33 H 3.232408 2.149318 6.169875 12.299688 3.147119 34 H 3.262188 5.057373 1.907183 8.163211 4.410030 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932607 3.350793 7.717428 8.207885 37 H 6.922240 9.125069 4.073560 5.635898 8.125641 38 H 8.110511 10.341339 5.835953 3.493214 9.152420 39 H 6.645850 8.713601 4.891957 3.494514 7.515460 40 H 5.142825 7.242426 2.525489 5.647371 6.241271 41 H 4.189021 4.576914 4.923686 10.699238 4.595905 42 H 7.123782 6.257283 8.281066 14.916149 7.131745 43 H 6.713195 6.094341 7.452678 14.704719 6.975840 44 H 3.262784 3.955137 4.085947 10.978859 4.118085 45 H 2.525232 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985369 2.990126 9.638221 6.683621 47 H 6.642789 7.932569 3.470418 10.546434 7.752840 48 H 6.086695 6.954836 4.179222 11.326929 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789578 4.817718 3.915581 4.672528 18 C 6.681096 4.387806 4.270114 3.670763 4.346681 19 C 10.394356 8.972013 8.927985 8.919927 9.263369 20 C 7.400310 5.369021 5.282777 4.933533 5.478281 21 C 8.386944 6.411924 6.528324 6.146300 6.769049 22 C 9.269087 7.492031 7.594904 7.344598 7.885183 23 C 9.275467 7.683386 7.628970 7.543356 7.934266 24 C 8.393165 6.839661 6.597857 6.599028 6.872945 25 C 7.414671 5.641170 5.342647 5.237056 5.562512 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752293 3.588021 2.534615 3.622773 3.664301 28 C 4.416431 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090118 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601513 4.874299 5.925430 34 H 4.414285 2.665911 1.923666 2.470373 3.065773 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131698 5.747496 5.877010 4.951737 5.671651 37 H 8.625817 6.564996 6.820697 6.312897 7.046760 38 H 10.104196 8.352798 8.556463 8.275310 8.863552 39 H 8.646043 7.296807 6.938974 7.074718 7.214829 40 H 6.869258 5.155104 4.627003 4.613638 4.791265 41 H 4.047367 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056705 43 H 5.013397 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179014 46 H 6.091390 4.227343 2.788595 2.170439 1.092467 47 H 6.849721 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553383 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097430 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777547 7.956502 7.074023 8.928391 7.173682 33 H 5.731544 7.623360 7.225607 11.307111 8.092885 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671945 13.627232 9.876280 44 H 3.379889 5.139704 5.008910 9.885333 6.130773 45 H 2.556637 3.927254 3.540253 8.132812 4.485818 46 H 2.766988 4.796134 4.187585 8.573786 5.083942 47 H 2.690420 4.482087 4.395356 9.435871 5.582051 48 H 3.436362 5.706844 5.403191 10.241518 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036406 9.077351 9.031112 7.922382 6.712232 27 C 8.698127 9.605311 9.359043 8.136721 7.052723 28 C 10.081376 10.988530 10.717451 9.472943 8.413579 29 C 10.846745 11.853578 11.708558 10.518355 9.377556 30 C 10.332335 11.439325 11.457319 10.361669 9.131633 31 C 8.978988 10.109982 10.189790 9.146821 7.884947 32 H 7.949501 8.401465 8.133939 7.370436 6.859889 33 H 9.105804 10.072982 10.137820 9.239435 8.180839 34 H 5.103137 5.998768 5.846267 4.729810 3.535611 35 H 6.804425 8.074368 8.403189 7.546269 6.171282 36 H 2.932180 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247589 9.040144 8.662781 7.388692 6.406021 42 H 11.923809 12.919538 12.745441 11.534530 10.415728 43 H 11.065147 12.224335 12.325074 11.274974 10.012221 44 H 7.095288 8.254017 8.567307 7.791099 6.554729 45 H 5.426193 6.526815 6.825711 6.107285 4.917451 46 H 6.440690 7.428283 7.307529 6.150627 4.920054 47 H 6.779486 7.936283 8.091813 7.127135 5.814777 48 H 7.831951 8.934990 8.935009 7.822216 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627578 5.616182 6.435986 7.197657 7.207275 33 H 3.174595 3.708353 4.122237 4.110014 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302185 8.312431 9.600722 10.033393 9.220722 37 H 8.340737 9.143880 10.514504 11.166453 10.527553 38 H 10.055682 10.629311 12.014897 12.850681 12.390319 39 H 8.144517 8.173822 9.455324 10.592911 10.578229 40 H 5.893328 6.117160 7.455013 8.467670 8.313674 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937861 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653409 4.731918 5.436427 5.219754 47 H 4.007319 4.726405 5.637005 5.956926 5.402373 48 H 2.666398 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471514 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041084 4.991165 0.000000 35 H 2.835414 7.123696 4.775366 3.474569 0.000000 36 H 7.861000 8.761241 8.544468 5.215894 5.207856 37 H 9.150476 8.404905 9.278524 5.631494 6.818174 38 H 11.044739 9.156579 10.911063 7.022258 8.942665 39 H 9.441047 7.424337 9.518278 5.019077 8.084059 40 H 7.126730 6.495458 7.597788 2.752025 5.630491 41 H 3.369655 5.280529 4.270738 3.172618 4.523839 42 H 3.390749 7.978834 4.877096 6.933498 6.066688 43 H 2.136509 7.995361 4.120217 6.556890 4.579169 44 H 2.813192 5.156272 2.673735 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022968 46 H 4.246877 7.426930 6.270672 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062200 7.887415 5.749550 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712188 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764193 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804058 10.085868 7.324187 5.425695 42 H 11.096142 12.249500 13.922024 11.567472 9.485499 43 H 9.734765 11.177410 13.144242 11.543543 9.235663 44 H 6.030603 7.107272 9.061307 8.306208 6.113431 45 H 4.832629 5.528817 7.345108 6.678478 4.606629 46 H 5.807052 6.876296 8.453195 6.377332 4.041530 47 H 5.372194 6.964993 8.864982 7.545822 5.158487 48 H 6.702989 8.111926 9.924021 8.087222 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538670 0.000000 45 H 4.566521 7.201936 6.089804 1.771797 0.000000 46 H 3.494506 6.390534 6.054295 4.766688 4.410544 47 H 4.896097 6.869957 5.981328 4.904942 4.824720 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662153445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000024 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000030 0.000000743 0.000000257 2 9 0.000000277 0.000001117 0.000000691 3 9 -0.000000478 0.000000348 -0.000000112 4 8 -0.000000152 -0.000000042 -0.000000118 5 7 0.000000585 -0.000000004 0.000000231 6 7 0.000000991 -0.000000761 0.000000269 7 7 0.000000834 -0.000000586 0.000000467 8 7 -0.000000271 0.000000082 -0.000000103 9 7 -0.000000414 -0.000002052 -0.000001156 10 6 0.000000965 -0.000000697 0.000000181 11 6 0.000001174 0.000000006 0.000000389 12 6 0.000000339 0.000000056 0.000000419 13 6 0.000000057 0.000000328 0.000000106 14 6 -0.000000223 0.000000714 0.000000216 15 6 -0.000000593 0.000000783 -0.000000022 16 6 -0.000000028 0.000000475 0.000000026 17 6 -0.000000023 0.000000266 0.000000142 18 6 -0.000000160 -0.000000064 -0.000000032 19 6 -0.000000339 -0.000001763 -0.000000949 20 6 -0.000000193 -0.000000502 -0.000000212 21 6 -0.000000017 -0.000000619 -0.000000350 22 6 -0.000000056 -0.000001051 -0.000000529 23 6 -0.000000396 -0.000001245 -0.000000780 24 6 -0.000000450 -0.000001163 -0.000000795 25 6 -0.000000393 -0.000000776 -0.000000531 26 6 -0.000000042 0.000000550 0.000000269 27 6 -0.000000215 0.000000363 -0.000000017 28 6 -0.000000227 0.000000488 0.000000128 29 6 -0.000000150 0.000000922 0.000000330 30 6 0.000000101 0.000001107 0.000000450 31 6 0.000000170 0.000000889 0.000000525 32 1 0.000000994 -0.000001150 0.000000088 33 1 0.000000919 0.000000141 0.000000667 34 1 -0.000000160 -0.000000151 -0.000000157 35 1 -0.000000055 0.000000919 0.000000396 36 1 0.000000073 0.000000282 0.000000150 37 1 0.000000144 -0.000000415 -0.000000129 38 1 0.000000051 -0.000001157 -0.000000502 39 1 -0.000000631 -0.000001363 -0.000000944 40 1 -0.000000542 -0.000000615 -0.000000606 41 1 -0.000000321 0.000000044 -0.000000196 42 1 -0.000000160 0.000001037 0.000000370 43 1 0.000000194 0.000001389 0.000000738 44 1 0.000000646 0.000000484 0.000000537 45 1 0.000000538 0.000000047 0.000000398 46 1 -0.000000827 0.000000536 -0.000000246 47 1 -0.000000810 0.000001052 0.000000002 48 1 -0.000000696 0.000001009 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000048 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 1.18D-11 DEPred=-1.90D-11 R=-6.22D-01 Trust test=-6.22D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.95351230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 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0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.195709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979473 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681258 12.651174 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827515 5.584264 11 6 0 1.459746 12.231670 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810241 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016329 5.273690 10.389926 24 6 0 2.265904 5.345651 9.012282 25 6 0 1.325481 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084722 33 1 0 0.801770 12.632181 3.523103 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020645 6.776329 10.485673 38 1 0 0.630866 5.739809 11.979829 39 1 0 3.190852 4.948612 8.607836 40 1 0 1.513974 5.969753 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265114 6.519459 3.637548 48 1 0 -1.371463 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186189 6.195515 3.086656 1.350503 7 N 7.633019 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179127 10 C 7.218945 5.844668 6.183120 4.074175 2.083204 11 C 6.596113 4.018617 5.280944 3.827130 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642703 9.471930 4.748866 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054118 22 C 6.073827 9.959776 11.624416 6.958441 7.964897 23 C 6.764674 10.225737 11.204120 6.763247 8.012196 24 C 6.297184 9.316371 9.898636 5.606812 7.152392 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823278 4.796612 3.125399 33 H 6.776998 3.412359 5.102632 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746271 11.360536 6.574105 7.303894 38 H 6.770110 10.822115 12.673207 7.979468 8.812670 39 H 7.122447 9.755118 9.735512 5.795002 7.480531 40 H 4.926399 7.377036 7.952435 3.622009 5.632870 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444161 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975848 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832393 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592215 8.191115 24 C 6.385523 8.562503 4.252122 3.510837 7.373240 25 C 5.552422 7.755029 2.871222 4.833496 6.672531 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502680 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821917 5.635111 29 C 6.175874 5.530410 7.208054 13.915189 6.306044 30 C 5.916242 5.428594 6.690524 13.790192 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683605 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908768 8.932594 3.350793 7.717423 8.207884 37 H 6.922178 9.124996 4.073550 5.635899 8.125575 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645956 8.713730 4.891963 3.494513 7.515593 40 H 5.142941 7.242554 2.525498 5.647372 6.241403 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123758 6.257275 8.281066 14.916154 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767062 9.223665 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478278 21 C 8.386911 6.411891 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594890 7.344592 7.885184 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393234 6.839694 6.597877 6.599031 6.872929 25 C 7.414737 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625743 6.564934 6.820662 6.312886 7.046769 38 H 10.104149 8.352757 8.556440 8.275302 8.863557 39 H 8.646148 7.296861 6.939008 7.074724 7.214808 40 H 6.869366 5.155169 4.627046 4.613646 4.791239 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074042 8.928449 7.173712 33 H 5.731540 7.623338 7.225603 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643360 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130765 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605298 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708561 10.518373 9.377574 30 C 10.332318 11.439311 11.457321 10.361687 9.131651 31 C 8.978970 10.109967 10.189791 9.146839 7.884966 32 H 7.949483 8.401459 8.133989 7.370539 6.859984 33 H 9.105767 10.072957 10.137840 9.239496 8.180897 34 H 5.103122 5.998756 5.846269 4.729829 3.535635 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662785 7.388714 6.406044 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012238 44 H 7.095250 8.253988 8.567306 7.791125 6.554757 45 H 5.426155 6.526786 6.825712 6.107315 4.917485 46 H 6.440693 7.428283 7.307518 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197630 7.207252 33 H 3.174615 3.708388 4.122271 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143849 10.514474 11.166421 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390295 39 H 8.144550 8.173857 9.455358 10.592944 10.578260 40 H 5.893367 6.117201 7.455051 8.467705 8.313708 41 H 2.147778 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544441 5.215892 5.207856 37 H 9.150442 8.404843 9.278447 5.631465 6.818162 38 H 11.044715 9.156544 10.911014 7.022238 8.942658 39 H 9.441078 7.424487 9.518375 5.019109 8.084068 40 H 7.126764 6.495600 7.597887 2.752077 5.630501 41 H 3.369655 5.280515 4.270777 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324225 5.425741 42 H 11.096140 12.249469 13.922001 11.567504 9.485533 43 H 9.734759 11.177377 13.144218 11.543573 9.235694 44 H 6.030579 7.107206 9.061262 8.306256 6.113485 45 H 4.832614 5.528749 7.345063 6.678529 4.606693 46 H 5.807059 6.876305 8.453200 6.377304 4.041495 47 H 5.372208 6.965020 8.865000 7.545787 5.158443 48 H 6.702997 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824723 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658426119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000027 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000074 0.000000704 0.000000406 2 9 0.000000348 0.000001099 0.000000666 3 9 -0.000000441 0.000000325 -0.000000123 4 8 -0.000000122 -0.000000065 -0.000000108 5 7 0.000000733 -0.000000375 0.000000449 6 7 0.000000587 -0.000000456 0.000000183 7 7 0.000001279 -0.000000580 0.000000456 8 7 -0.000000088 0.000000053 -0.000000138 9 7 -0.000000417 -0.000002066 -0.000001156 10 6 0.000000962 -0.000000719 0.000000091 11 6 0.000000766 -0.000000122 0.000000536 12 6 0.000000611 0.000000281 0.000000325 13 6 -0.000000018 0.000000283 0.000000221 14 6 -0.000000146 0.000000615 0.000000166 15 6 -0.000000713 0.000000858 -0.000000015 16 6 -0.000000266 0.000000449 0.000000186 17 6 -0.000000083 0.000000309 0.000000069 18 6 -0.000000152 -0.000000032 -0.000000100 19 6 -0.000000386 -0.000001682 -0.000000994 20 6 -0.000000163 -0.000000468 -0.000000408 21 6 -0.000000066 -0.000000661 -0.000000265 22 6 -0.000000134 -0.000001045 -0.000000502 23 6 -0.000000215 -0.000001359 -0.000000729 24 6 -0.000000449 -0.000001131 -0.000000746 25 6 -0.000000411 -0.000000688 -0.000000595 26 6 -0.000000012 0.000000522 0.000000178 27 6 -0.000000203 0.000000312 0.000000035 28 6 -0.000000307 0.000000573 0.000000018 29 6 -0.000000087 0.000000882 0.000000337 30 6 0.000000069 0.000001084 0.000000597 31 6 0.000000060 0.000000942 0.000000409 32 1 0.000001027 -0.000001161 0.000000107 33 1 0.000000900 0.000000236 0.000000579 34 1 -0.000000187 -0.000000125 -0.000000161 35 1 -0.000000012 0.000000967 0.000000395 36 1 -0.000000008 0.000000296 0.000000122 37 1 0.000000136 -0.000000485 -0.000000114 38 1 0.000000013 -0.000001180 -0.000000498 39 1 -0.000000615 -0.000001325 -0.000000964 40 1 -0.000000499 -0.000000615 -0.000000552 41 1 -0.000000353 0.000000046 -0.000000158 42 1 -0.000000160 0.000001043 0.000000365 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000652 0.000000460 0.000000632 45 1 0.000000543 0.000000053 0.000000302 46 1 -0.000000776 0.000000538 -0.000000223 47 1 -0.000000781 0.000001038 -0.000000019 48 1 -0.000000691 0.000000981 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000036 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= -2.59D-11 DEPred=-2.20D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.50378613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.063101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979468 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391330 9.345238 -0.041478 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125526 10.941215 5.939061 7 7 0 2.681287 12.651144 4.565565 8 7 0 -0.489328 7.380105 6.492308 9 7 0 3.766286 4.199798 11.972322 10 6 0 3.039745 11.827493 5.584275 11 6 0 1.459772 12.231650 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182569 14 6 0 -1.352529 8.344516 4.379678 15 6 0 -1.369748 7.119392 3.455922 16 6 0 -1.475309 7.895680 5.810243 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110581 6.362883 10.063663 22 6 0 0.820025 5.787033 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265926 5.345700 9.012288 25 6 0 1.325500 5.920957 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188354 9.284800 1.974629 28 6 0 1.303022 9.709455 0.659610 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997289 11.884476 6.084741 33 1 0 0.801807 12.632159 3.523085 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210878 8.979445 4.143989 36 1 0 -2.733845 7.070014 8.960870 37 1 0 -1.020680 6.776259 10.485665 38 1 0 0.630837 5.739749 11.979820 39 1 0 3.190890 4.948693 8.607846 40 1 0 1.514007 5.969823 7.105387 41 1 0 1.960987 8.672031 2.421735 42 1 0 0.462293 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941702 11.087870 4.836170 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490047 6.497026 3.635559 47 1 0 -2.265127 6.519467 3.637551 48 1 0 -1.371478 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610093 2.852444 0.000000 6 N 5.938703 5.186196 6.195534 3.086659 1.350503 7 N 7.633029 5.326153 5.677846 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179107 10 C 7.218947 5.844678 6.183133 4.074169 2.083204 11 C 6.596127 4.018628 5.280930 3.827114 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179387 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734473 10.829029 6.071516 7.054137 22 C 6.073826 9.959786 11.624423 6.958450 7.964909 23 C 6.764675 10.225736 11.204116 6.763244 8.012180 24 C 6.297186 9.316359 9.898621 5.606796 7.152350 25 C 4.981853 7.997025 8.962255 4.468925 6.128791 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919653 6.823298 4.796608 3.125399 33 H 6.777018 3.412371 5.102602 4.320777 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851082 37 H 4.423457 8.746295 11.360555 6.574126 7.303938 38 H 6.770108 10.822131 12.673220 7.979482 8.812697 39 H 7.122450 9.755098 9.735486 5.794975 7.480468 40 H 4.926404 7.377015 7.952408 3.621973 5.632802 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150769 2.316429 6.159328 3.361936 2.072205 45 H 3.497300 3.846044 6.772765 2.721192 2.044554 46 H 4.208511 4.651707 5.471312 2.630699 5.189938 47 H 3.463532 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445850 0.000000 9 N 9.194511 11.289930 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975808 0.000000 11 C 2.203544 1.322387 5.676591 11.356838 2.087248 12 C 2.434925 3.603325 3.376463 10.049167 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733607 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760533 7.354309 18 C 5.252826 7.378637 1.378670 6.862468 6.560366 19 C 8.261208 10.413667 6.486659 1.163213 9.127017 20 C 5.643475 7.883080 2.462904 5.393122 6.869674 21 C 6.555429 8.807147 3.732662 4.832392 7.736371 22 C 7.280697 9.532491 4.877859 3.510305 8.355122 23 C 7.207137 9.422950 5.089863 2.592214 8.191082 24 C 6.385470 8.562440 4.252120 3.510837 7.373175 25 C 5.552370 7.754970 2.871218 4.833496 6.672469 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397582 4.502673 5.181883 11.508990 4.787743 28 C 5.483279 5.080318 6.531367 12.821912 5.635124 29 C 6.175890 5.530414 7.208054 13.915185 6.306059 30 C 5.916256 5.428603 6.690524 13.790189 6.208619 31 C 4.909041 4.873732 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370651 9.683555 1.081944 33 H 3.232408 2.149318 6.169877 12.299693 3.147119 34 H 3.262190 5.057379 1.907183 8.163211 4.410034 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922217 9.125043 4.073557 5.635898 8.125616 38 H 8.110495 10.341320 5.835951 3.493214 9.152402 39 H 6.645881 8.713637 4.891959 3.494514 7.515498 40 H 5.142860 7.242464 2.525492 5.647372 6.241310 41 H 4.189016 4.576918 4.923686 10.699238 4.595903 42 H 7.123776 6.257281 8.281066 14.916149 7.131739 43 H 6.713191 6.094337 7.452677 14.704719 6.975835 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985373 2.990124 9.638218 6.683623 47 H 6.642788 7.932571 3.470417 10.546431 7.752841 48 H 6.086693 6.954837 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789574 4.817716 3.915581 4.672531 18 C 6.681095 4.387804 4.270113 3.670762 4.346681 19 C 10.394362 8.972013 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386931 6.411913 6.528318 6.146298 6.769051 22 C 9.269078 7.492022 7.594899 7.344596 7.885183 23 C 9.275472 7.683387 7.628970 7.543356 7.934264 24 C 8.393184 6.839671 6.597863 6.599029 6.872940 25 C 7.414689 5.641181 5.342653 5.237057 5.562508 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127944 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601516 4.874300 5.925434 34 H 4.414290 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877009 4.951738 5.671653 37 H 8.625791 6.564976 6.820685 6.312894 7.046763 38 H 10.104178 8.352784 8.556455 8.275307 8.863555 39 H 8.646073 7.296823 6.938984 7.074720 7.214823 40 H 6.869290 5.155124 4.627016 4.613641 4.791257 41 H 4.047372 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956501 7.074026 8.928403 7.173687 33 H 5.731543 7.623353 7.225605 11.307116 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139697 5.008906 9.885333 6.130771 45 H 2.556637 3.927249 3.540250 8.132812 4.485816 46 H 2.766988 4.796136 4.187585 8.573783 5.083941 47 H 2.690421 4.482091 4.395358 9.435869 5.582051 48 H 3.436362 5.706846 5.403191 10.241516 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031112 7.922388 6.712238 27 C 8.698121 9.605306 9.359043 8.136726 7.052729 28 C 10.081370 10.988525 10.717451 9.472949 8.413585 29 C 10.846740 11.853573 11.708558 10.518360 9.377561 30 C 10.332330 11.439320 11.457319 10.361674 9.131638 31 C 8.978982 10.109977 10.189789 9.146826 7.884953 32 H 7.949491 8.401457 8.133949 7.370464 6.859915 33 H 9.105791 10.072972 10.137824 9.239452 8.180855 34 H 5.103132 5.998764 5.846267 4.729816 3.535618 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662781 7.388698 6.406027 42 H 11.923804 12.919533 12.745441 11.534535 10.415733 43 H 11.065142 12.224330 12.325074 11.274978 10.012226 44 H 7.095276 8.254007 8.567306 7.791107 6.554738 45 H 5.426180 6.526806 6.825711 6.107295 4.917462 46 H 6.440691 7.428283 7.307526 6.150622 4.920048 47 H 6.779491 7.936287 8.091811 7.127128 5.814770 48 H 7.831952 8.934990 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616178 6.435980 7.197650 7.207270 33 H 3.174600 3.708362 4.122245 4.110020 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340726 9.143870 10.514494 11.166442 10.527542 38 H 10.055674 10.629303 12.014889 12.850673 12.390311 39 H 8.144527 8.173833 9.455334 10.592921 10.578238 40 H 5.893340 6.117173 7.455025 8.467681 8.313685 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219755 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991170 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761239 8.544460 5.215893 5.207856 37 H 9.150465 8.404881 9.278499 5.631484 6.818170 38 H 11.044731 9.156562 10.911046 7.022251 8.942663 39 H 9.441057 7.424380 9.518306 5.019087 8.084062 40 H 7.126741 6.495500 7.597818 2.752041 5.630494 41 H 3.369655 5.280525 4.270747 3.172618 4.523839 42 H 3.390749 7.978826 4.877101 6.933497 6.066688 43 H 2.136509 7.995355 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556439 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426930 6.270678 2.645813 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887414 5.749554 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712191 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764188 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804048 10.085861 7.324198 5.425709 42 H 11.096142 12.249490 13.922016 11.567481 9.485510 43 H 9.734763 11.177399 13.144234 11.543552 9.235672 44 H 6.030596 7.107251 9.061292 8.306223 6.113448 45 H 4.832624 5.528795 7.345092 6.678494 4.606650 46 H 5.807054 6.876299 8.453197 6.377324 4.041520 47 H 5.372199 6.965002 8.864989 7.545812 5.158473 48 H 6.702992 8.111928 9.924022 8.087217 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661643921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2237 1128. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3110 758. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000041 0.000000752 0.000000261 2 9 0.000000299 0.000001110 0.000000679 3 9 -0.000000465 0.000000341 -0.000000119 4 8 -0.000000174 -0.000000033 -0.000000114 5 7 0.000000736 0.000000060 0.000000247 6 7 0.000000880 -0.000000731 0.000000229 7 7 0.000000829 -0.000000489 0.000000329 8 7 -0.000000243 0.000000049 -0.000000021 9 7 -0.000000386 -0.000002076 -0.000001129 10 6 0.000000947 -0.000000839 0.000000295 11 6 0.000001003 -0.000000092 0.000000404 12 6 0.000000416 0.000000107 0.000000402 13 6 0.000000072 0.000000339 0.000000121 14 6 -0.000000207 0.000000675 0.000000188 15 6 -0.000000613 0.000000795 -0.000000027 16 6 -0.000000103 0.000000486 0.000000068 17 6 0.000000039 0.000000271 0.000000106 18 6 -0.000000118 -0.000000072 -0.000000064 19 6 -0.000000397 -0.000001714 -0.000001005 20 6 -0.000000214 -0.000000473 -0.000000287 21 6 -0.000000002 -0.000000631 -0.000000331 22 6 -0.000000048 -0.000001052 -0.000000533 23 6 -0.000000361 -0.000001266 -0.000000766 24 6 -0.000000469 -0.000001153 -0.000000772 25 6 -0.000000390 -0.000000773 -0.000000522 26 6 -0.000000023 0.000000536 0.000000245 27 6 -0.000000234 0.000000358 0.000000013 28 6 -0.000000240 0.000000499 0.000000116 29 6 -0.000000137 0.000000914 0.000000321 30 6 0.000000081 0.000001107 0.000000489 31 6 0.000000159 0.000000891 0.000000516 32 1 0.000001053 -0.000001138 0.000000113 33 1 0.000000961 0.000000147 0.000000692 34 1 -0.000000162 -0.000000147 -0.000000163 35 1 -0.000000049 0.000000928 0.000000397 36 1 0.000000042 0.000000279 0.000000162 37 1 0.000000129 -0.000000429 -0.000000126 38 1 0.000000037 -0.000001163 -0.000000513 39 1 -0.000000635 -0.000001348 -0.000000950 40 1 -0.000000533 -0.000000613 -0.000000592 41 1 -0.000000334 0.000000047 -0.000000192 42 1 -0.000000160 0.000001040 0.000000364 43 1 0.000000194 0.000001392 0.000000732 44 1 0.000000651 0.000000469 0.000000564 45 1 0.000000535 0.000000053 0.000000371 46 1 -0.000000821 0.000000540 -0.000000242 47 1 -0.000000807 0.000001046 -0.000000003 48 1 -0.000000696 0.000001002 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000034 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= -6.37D-12 DEPred=-1.06D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.23621270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 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=-9.759241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584264 11 6 0 1.459746 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265904 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084723 33 1 0 0.801771 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020647 6.776326 10.485672 38 1 0 0.630865 5.739806 11.979829 39 1 0 3.190853 4.948614 8.607837 40 1 0 1.513975 5.969755 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 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6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012196 24 C 6.297184 9.316370 9.898635 5.606811 7.152391 25 C 4.981851 7.997036 8.962269 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919643 6.823279 4.796611 3.125399 33 H 6.776997 3.412359 5.102631 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746272 11.360537 6.574106 7.303896 38 H 6.770110 10.822116 12.673207 7.979468 8.812672 39 H 7.122447 9.755117 9.735511 5.795001 7.480529 40 H 4.926400 7.377035 7.952434 3.622008 5.632868 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280692 9.532485 4.877856 3.510305 8.355120 23 C 7.207161 9.422980 5.089862 2.592214 8.191114 24 C 6.385521 8.562502 4.252122 3.510837 7.373239 25 C 5.552421 7.755027 2.871222 4.833496 6.672529 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530409 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207883 37 H 6.922180 9.124998 4.073551 5.635899 8.125577 38 H 8.110474 10.341296 5.835948 3.493214 9.152382 39 H 6.645955 8.713728 4.891962 3.494513 7.515590 40 H 5.142939 7.242551 2.525498 5.647372 6.241400 41 H 4.189002 4.576930 4.923688 10.699243 4.595898 42 H 7.123759 6.257275 8.281066 14.916153 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269067 7.492006 7.594890 7.344593 7.885183 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393233 6.839693 6.597876 6.599031 6.872929 25 C 7.414735 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625745 6.564936 6.820663 6.312886 7.046769 38 H 10.104151 8.352758 8.556440 8.275302 8.863557 39 H 8.646146 7.296860 6.939007 7.074724 7.214808 40 H 6.869364 5.155168 4.627045 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956508 7.074041 8.928448 7.173711 33 H 5.731540 7.623338 7.225603 11.307137 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885336 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133989 7.370537 6.859983 33 H 9.105769 10.072958 10.137840 9.239495 8.180896 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745444 11.534548 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791125 6.554756 45 H 5.426156 6.526787 6.825712 6.107315 4.917484 46 H 6.440693 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936291 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174614 3.708387 4.122270 4.110037 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173857 9.455357 10.592943 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544441 5.215892 5.207856 37 H 9.150443 8.404845 9.278449 5.631466 6.818162 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441077 7.424484 9.518373 5.019108 8.084068 40 H 7.126764 6.495597 7.597885 2.752075 5.630500 41 H 3.369655 5.280515 4.270776 3.172618 4.523839 42 H 3.390749 7.978804 4.877117 6.933497 6.066687 43 H 2.136509 7.995337 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425739 42 H 11.096140 12.249470 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030579 7.107207 9.061263 8.306255 6.113484 45 H 4.832614 5.528751 7.345064 6.678528 4.606692 46 H 5.807059 6.876305 8.453199 6.377304 4.041496 47 H 5.372208 6.965019 8.864999 7.545787 5.158444 48 H 6.702996 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658655731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000015 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000076 0.000000704 0.000000385 2 9 0.000000337 0.000001104 0.000000667 3 9 -0.000000446 0.000000328 -0.000000123 4 8 -0.000000126 -0.000000064 -0.000000107 5 7 0.000000663 -0.000000351 0.000000431 6 7 0.000000646 -0.000000470 0.000000165 7 7 0.000001261 -0.000000560 0.000000461 8 7 -0.000000122 0.000000064 -0.000000153 9 7 -0.000000424 -0.000002058 -0.000001164 10 6 0.000000962 -0.000000717 0.000000109 11 6 0.000000851 -0.000000135 0.000000547 12 6 0.000000578 0.000000240 0.000000341 13 6 -0.000000007 0.000000308 0.000000200 14 6 -0.000000164 0.000000631 0.000000178 15 6 -0.000000691 0.000000848 -0.000000013 16 6 -0.000000236 0.000000451 0.000000151 17 6 -0.000000086 0.000000299 0.000000096 18 6 -0.000000159 -0.000000034 -0.000000084 19 6 -0.000000359 -0.000001707 -0.000000970 20 6 -0.000000167 -0.000000476 -0.000000375 21 6 -0.000000063 -0.000000653 -0.000000278 22 6 -0.000000134 -0.000001042 -0.000000505 23 6 -0.000000237 -0.000001344 -0.000000731 24 6 -0.000000449 -0.000001134 -0.000000764 25 6 -0.000000413 -0.000000697 -0.000000589 26 6 -0.000000013 0.000000522 0.000000190 27 6 -0.000000208 0.000000320 0.000000028 28 6 -0.000000296 0.000000558 0.000000035 29 6 -0.000000095 0.000000886 0.000000334 30 6 0.000000070 0.000001087 0.000000578 31 6 0.000000076 0.000000936 0.000000428 32 1 0.000001008 -0.000001155 0.000000092 33 1 0.000000894 0.000000230 0.000000578 34 1 -0.000000177 -0.000000132 -0.000000157 35 1 -0.000000017 0.000000957 0.000000396 36 1 0.000000007 0.000000295 0.000000122 37 1 0.000000139 -0.000000477 -0.000000118 38 1 0.000000016 -0.000001179 -0.000000495 39 1 -0.000000611 -0.000001328 -0.000000963 40 1 -0.000000504 -0.000000611 -0.000000560 41 1 -0.000000347 0.000000045 -0.000000164 42 1 -0.000000160 0.000001042 0.000000366 43 1 0.000000200 0.000001393 0.000000727 44 1 0.000000652 0.000000466 0.000000618 45 1 0.000000539 0.000000050 0.000000316 46 1 -0.000000786 0.000000538 -0.000000228 47 1 -0.000000787 0.000001039 -0.000000016 48 1 -0.000000692 0.000000985 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000029 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.73D-11 DEPred=-9.76D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.57403628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-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 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 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0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00000 -0.00000 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00000 -0.00000 -1.13853 D37 0.97598 -0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09014 -0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 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0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.656904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979470 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110904 11.214541 5.090712 6 7 0 2.125526 10.941216 5.939059 7 7 0 2.681282 12.651148 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199794 11.972321 10 6 0 3.039743 11.827497 5.584274 11 6 0 1.459768 12.231653 4.281607 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119391 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277660 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681844 11.262193 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362889 10.063664 22 6 0 0.820028 5.787039 10.912855 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265922 5.345692 9.012286 25 6 0 1.325497 5.920949 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997287 11.884480 6.084739 33 1 0 0.801801 12.632162 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070016 8.960871 37 1 0 -1.020674 6.776272 10.485666 38 1 0 0.630843 5.739760 11.979822 39 1 0 3.190883 4.948679 8.607844 40 1 0 1.514001 5.969811 7.105385 41 1 0 1.960989 8.672033 2.421735 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941704 11.087868 4.836171 45 1 0 -0.251744 10.115178 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265125 6.519466 3.637550 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884226 5.610093 2.852445 0.000000 6 N 5.938702 5.186195 6.195531 3.086659 1.350503 7 N 7.633027 5.326151 5.677846 4.515762 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179110 10 C 7.218946 5.844676 6.183131 4.074170 2.083204 11 C 6.596124 4.018626 5.280932 3.827116 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715539 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179389 20 C 3.982864 7.642704 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054133 22 C 6.073827 9.959784 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898623 5.606799 7.152357 25 C 4.981853 7.997027 8.962258 4.468928 6.128798 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919652 6.823295 4.796608 3.125399 33 H 6.777014 3.412369 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040882 6.851080 37 H 4.423457 8.746291 11.360551 6.574122 7.303930 38 H 6.770109 10.822128 12.673217 7.979479 8.812691 39 H 7.122449 9.755101 9.735490 5.794980 7.480479 40 H 4.926403 7.377019 7.952413 3.621979 5.632814 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497298 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463534 4.388896 6.572886 3.945793 5.962632 48 H 4.611345 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289936 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975813 0.000000 11 C 2.203544 1.322387 5.676592 11.356842 2.087248 12 C 2.434926 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364937 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044451 2.306737 7.760532 7.354308 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261211 10.413672 6.486659 1.163213 9.127022 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555425 8.807143 3.732661 4.832392 7.736368 22 C 7.280694 9.532489 4.877858 3.510305 8.355120 23 C 7.207141 9.422954 5.089863 2.592214 8.191087 24 C 6.385478 8.562450 4.252120 3.510837 7.373185 25 C 5.552378 7.754979 2.871219 4.833496 6.672479 26 C 4.023522 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483276 5.080318 6.531367 12.821912 5.635122 29 C 6.175888 5.530414 7.208054 13.915185 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370654 9.683562 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932599 3.350793 7.717427 8.207882 37 H 6.922209 9.125034 4.073556 5.635898 8.125608 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645894 8.713653 4.891959 3.494514 7.515514 40 H 5.142874 7.242479 2.525493 5.647372 6.241326 41 H 4.189014 4.576920 4.923686 10.699238 4.595902 42 H 7.123773 6.257280 8.281066 14.916150 7.131737 43 H 6.713189 6.094335 7.452677 14.704719 6.975833 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525234 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985375 2.990123 9.638216 6.683623 47 H 6.642789 7.932571 3.470417 10.546430 7.752841 48 H 6.086693 6.954838 4.179220 11.326925 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214550 4.789572 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394366 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369019 5.282776 4.933532 5.478280 21 C 8.386927 6.411909 6.528315 6.146298 6.769051 22 C 9.269075 7.492018 7.594897 7.344595 7.885184 23 C 9.275474 7.683387 7.628970 7.543356 7.934263 24 C 8.393192 6.839675 6.597865 6.599029 6.872938 25 C 7.414697 5.641185 5.342656 5.237058 5.562506 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671655 37 H 8.625782 6.564968 6.820681 6.312892 7.046765 38 H 10.104172 8.352779 8.556452 8.275306 8.863555 39 H 8.646085 7.296830 6.938988 7.074721 7.214820 40 H 6.869303 5.155132 4.627021 4.613642 4.791254 41 H 4.047374 3.828738 2.726233 3.862668 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956502 7.074028 8.928409 7.173690 33 H 5.731542 7.623351 7.225605 11.307119 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008905 9.885333 6.130770 45 H 2.556636 3.927247 3.540248 8.132812 4.485815 46 H 2.766988 4.796137 4.187585 8.573781 5.083940 47 H 2.690421 4.482093 4.395358 9.435868 5.582051 48 H 3.436362 5.706847 5.403191 10.241514 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922390 6.712240 27 C 8.698119 9.605305 9.359044 8.136729 7.052732 28 C 10.081368 10.988523 10.717451 9.472951 8.413587 29 C 10.846738 11.853571 11.708558 10.518362 9.377563 30 C 10.332328 11.439318 11.457319 10.361676 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949488 8.401456 8.133955 7.370476 6.859926 33 H 9.105787 10.072969 10.137826 9.239459 8.180862 34 H 5.103130 5.998762 5.846267 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388700 6.406030 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065139 12.224328 12.325074 11.274980 10.012228 44 H 7.095271 8.254003 8.567306 7.791110 6.554741 45 H 5.426175 6.526802 6.825711 6.107298 4.917466 46 H 6.440692 7.428283 7.307525 6.150619 4.920045 47 H 6.779493 7.936288 8.091810 7.127125 5.814767 48 H 7.831952 8.934990 8.935006 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207267 33 H 3.174602 3.708365 4.122249 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340722 9.143866 10.514490 11.166438 10.527538 38 H 10.055671 10.629300 12.014886 12.850670 12.390308 39 H 8.144531 8.173837 9.455338 10.592924 10.578242 40 H 5.893345 6.117178 7.455029 8.467685 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544456 5.215892 5.207856 37 H 9.150461 8.404873 9.278490 5.631481 6.818169 38 H 11.044728 9.156557 10.911040 7.022248 8.942662 39 H 9.441060 7.424398 9.518317 5.019090 8.084063 40 H 7.126745 6.495517 7.597829 2.752047 5.630495 41 H 3.369655 5.280524 4.270751 3.172618 4.523839 42 H 3.390749 7.978823 4.877103 6.933497 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673731 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324202 5.425714 42 H 11.096141 12.249487 13.922013 11.567485 9.485514 43 H 9.734762 11.177395 13.144231 11.543556 9.235676 44 H 6.030593 7.107243 9.061286 8.306229 6.113455 45 H 4.832622 5.528786 7.345087 6.678500 4.606658 46 H 5.807055 6.876300 8.453198 6.377320 4.041515 47 H 5.372201 6.965005 8.864991 7.545807 5.158468 48 H 6.702993 8.111929 9.924022 8.087214 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661355229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3557 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3119 1485. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000752 0.000000275 2 9 0.000000303 0.000001108 0.000000679 3 9 -0.000000464 0.000000339 -0.000000119 4 8 -0.000000171 -0.000000035 -0.000000112 5 7 0.000000764 0.000000025 0.000000273 6 7 0.000000844 -0.000000703 0.000000214 7 7 0.000000866 -0.000000487 0.000000329 8 7 -0.000000231 0.000000051 -0.000000026 9 7 -0.000000393 -0.000002072 -0.000001135 10 6 0.000000946 -0.000000854 0.000000300 11 6 0.000000954 -0.000000105 0.000000409 12 6 0.000000441 0.000000132 0.000000398 13 6 0.000000071 0.000000336 0.000000136 14 6 -0.000000205 0.000000669 0.000000184 15 6 -0.000000620 0.000000799 -0.000000029 16 6 -0.000000093 0.000000476 0.000000098 17 6 0.000000023 0.000000276 0.000000107 18 6 -0.000000117 -0.000000062 -0.000000099 19 6 -0.000000395 -0.000001713 -0.000001003 20 6 -0.000000209 -0.000000474 -0.000000294 21 6 -0.000000012 -0.000000635 -0.000000319 22 6 -0.000000048 -0.000001057 -0.000000532 23 6 -0.000000349 -0.000001272 -0.000000765 24 6 -0.000000467 -0.000001150 -0.000000763 25 6 -0.000000383 -0.000000768 -0.000000533 26 6 -0.000000026 0.000000535 0.000000240 27 6 -0.000000230 0.000000354 0.000000014 28 6 -0.000000244 0.000000506 0.000000106 29 6 -0.000000137 0.000000913 0.000000325 30 6 0.000000082 0.000001104 0.000000497 31 6 0.000000152 0.000000895 0.000000505 32 1 0.000001058 -0.000001139 0.000000115 33 1 0.000000954 0.000000158 0.000000676 34 1 -0.000000168 -0.000000141 -0.000000167 35 1 -0.000000048 0.000000932 0.000000396 36 1 0.000000037 0.000000280 0.000000159 37 1 0.000000128 -0.000000434 -0.000000125 38 1 0.000000034 -0.000001165 -0.000000512 39 1 -0.000000634 -0.000001344 -0.000000951 40 1 -0.000000531 -0.000000611 -0.000000587 41 1 -0.000000335 0.000000046 -0.000000190 42 1 -0.000000160 0.000001039 0.000000365 43 1 0.000000196 0.000001391 0.000000733 44 1 0.000000650 0.000000467 0.000000569 45 1 0.000000537 0.000000055 0.000000360 46 1 -0.000000818 0.000000540 -0.000000240 47 1 -0.000000806 0.000001045 -0.000000004 48 1 -0.000000696 0.000001000 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000027 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= 9.55D-12 DEPred=-6.66D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.28213098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54388 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00000 0.00000 3.05785 D34 -1.11083 0.00000 0.00000 0.00000 0.00000 -1.11083 D35 1.00332 0.00000 0.00000 0.00000 0.00000 1.00333 D36 -1.13853 0.00000 0.00000 0.00000 0.00000 -1.13853 D37 0.97598 0.00000 0.00000 0.00000 0.00000 0.97598 D38 3.09013 0.00000 0.00000 0.00000 0.00000 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 -0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07153 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76927 D66 1.34384 -0.00000 0.00000 -0.00001 -0.00001 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86768 -0.00000 0.00000 -0.00001 -0.00001 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86930 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27338 -0.00000 0.00000 -0.00002 -0.00002 -0.27340 D75 -0.28804 -0.00000 0.00000 -0.00002 -0.00002 -0.28806 D76 2.85247 -0.00000 0.00000 -0.00002 -0.00002 2.85245 D77 3.13057 -0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.454918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459748 12.231668 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379677 15 6 0 -1.369737 7.119385 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362914 10.063667 22 6 0 0.820039 5.787060 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345656 9.012283 25 6 0 1.325483 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801773 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070025 8.960874 37 1 0 -1.020649 6.776321 10.485672 38 1 0 0.630863 5.739801 11.979828 39 1 0 3.190856 4.948620 8.607837 40 1 0 1.513978 5.969760 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357050 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115176 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637549 48 1 0 -1.371464 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610091 2.852449 0.000000 6 N 5.938702 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218944 5.844669 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071506 7.054121 22 C 6.073827 9.959777 11.624416 6.958442 7.964900 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316370 9.898634 5.606810 7.152388 25 C 4.981851 7.997035 8.962268 4.468941 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102629 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423458 8.746274 11.360538 6.574107 7.303900 38 H 6.770110 10.822117 12.673208 7.979469 8.812674 39 H 7.122447 9.755115 9.735509 5.794999 7.480525 40 H 4.926400 7.377034 7.952432 3.622005 5.632864 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975845 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207160 9.422978 5.089862 2.592214 8.191112 24 C 6.385518 8.562497 4.252122 3.510837 7.373234 25 C 5.552417 7.755023 2.871221 4.833496 6.672525 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502678 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915189 6.306046 30 C 5.916244 5.428594 6.690524 13.790192 6.208606 31 C 4.909031 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683601 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262195 5.057394 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125002 4.073551 5.635899 8.125580 38 H 8.110476 10.341298 5.835948 3.493214 9.152383 39 H 6.645949 8.713721 4.891962 3.494513 7.515584 40 H 5.142933 7.242545 2.525497 5.647372 6.241394 41 H 4.189003 4.576929 4.923688 10.699242 4.595898 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713180 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985383 2.990119 9.638208 6.683626 47 H 6.642788 7.932574 3.470414 10.546422 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394385 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269069 7.492008 7.594891 7.344593 7.885183 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393229 6.839692 6.597875 6.599030 6.872930 25 C 7.414732 5.641203 5.342667 5.237060 5.562497 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874301 5.925441 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625749 6.564939 6.820665 6.312887 7.046768 38 H 10.104153 8.352761 8.556441 8.275303 8.863557 39 H 8.646141 7.296857 6.939005 7.074724 7.214809 40 H 6.869359 5.155165 4.627043 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956507 7.074040 8.928445 7.173710 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829008 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008898 9.885336 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518372 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131650 31 C 8.978971 10.109969 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133986 7.370532 6.859978 33 H 9.105771 10.072959 10.137839 9.239492 8.180893 34 H 5.103123 5.998757 5.846269 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291965 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923795 12.919526 12.745443 11.534547 10.415744 43 H 11.065131 12.224321 12.325075 11.274989 10.012236 44 H 7.095253 8.253990 8.567306 7.791124 6.554755 45 H 5.426158 6.526789 6.825712 6.107314 4.917483 46 H 6.440692 7.428282 7.307518 6.150608 4.920034 47 H 6.779498 7.936291 8.091805 7.127113 5.814754 48 H 7.831952 8.934989 8.935000 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435963 7.197632 7.207254 33 H 3.174613 3.708385 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143852 10.514476 11.166424 10.527522 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173855 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761244 8.544442 5.215892 5.207856 37 H 9.150445 8.404848 9.278453 5.631468 6.818163 38 H 11.044717 9.156547 10.911018 7.022240 8.942659 39 H 9.441076 7.424477 9.518368 5.019107 8.084067 40 H 7.126762 6.495590 7.597880 2.752073 5.630500 41 H 3.369655 5.280516 4.270774 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426933 6.270691 2.645808 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804032 10.085849 7.324222 5.425737 42 H 11.096140 12.249472 13.922003 11.567501 9.485530 43 H 9.734759 11.177379 13.144220 11.543571 9.235691 44 H 6.030580 7.107211 9.061265 8.306253 6.113482 45 H 4.832614 5.528755 7.345066 6.678525 4.606689 46 H 5.807058 6.876304 8.453198 6.377305 4.041497 47 H 5.372208 6.965017 8.864998 7.545788 5.158445 48 H 6.702996 8.111931 9.924022 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658948160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000011 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2829 405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000051 0.000000712 0.000000356 2 9 0.000000332 0.000001106 0.000000669 3 9 -0.000000450 0.000000329 -0.000000123 4 8 -0.000000143 -0.000000058 -0.000000108 5 7 0.000000713 -0.000000267 0.000000398 6 7 0.000000657 -0.000000485 0.000000157 7 7 0.000001180 -0.000000503 0.000000370 8 7 -0.000000156 0.000000065 -0.000000126 9 7 -0.000000379 -0.000002085 -0.000001123 10 6 0.000000949 -0.000000805 0.000000201 11 6 0.000000852 -0.000000161 0.000000547 12 6 0.000000561 0.000000221 0.000000354 13 6 0.000000009 0.000000323 0.000000187 14 6 -0.000000167 0.000000641 0.000000176 15 6 -0.000000676 0.000000836 -0.000000014 16 6 -0.000000205 0.000000448 0.000000143 17 6 -0.000000063 0.000000289 0.000000102 18 6 -0.000000146 -0.000000032 -0.000000104 19 6 -0.000000553 -0.000001592 -0.000001145 20 6 -0.000000183 -0.000000470 -0.000000373 21 6 -0.000000036 -0.000000671 -0.000000234 22 6 -0.000000007 -0.000001099 -0.000000551 23 6 -0.000000201 -0.000001362 -0.000000688 24 6 -0.000000468 -0.000001142 -0.000000635 25 6 -0.000000360 -0.000000730 -0.000000567 26 6 -0.000000015 0.000000520 0.000000203 27 6 -0.000000218 0.000000326 0.000000031 28 6 -0.000000284 0.000000545 0.000000047 29 6 -0.000000102 0.000000893 0.000000329 30 6 0.000000068 0.000001092 0.000000565 31 6 0.000000093 0.000000924 0.000000443 32 1 0.000001032 -0.000001142 0.000000097 33 1 0.000000919 0.000000213 0.000000601 34 1 -0.000000169 -0.000000135 -0.000000158 35 1 -0.000000024 0.000000954 0.000000396 36 1 0.000000007 0.000000290 0.000000137 37 1 0.000000118 -0.000000473 -0.000000122 38 1 0.000000002 -0.000001178 -0.000000525 39 1 -0.000000633 -0.000001305 -0.000000966 40 1 -0.000000509 -0.000000597 -0.000000574 41 1 -0.000000346 0.000000045 -0.000000170 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000200 0.000001394 0.000000728 44 1 0.000000650 0.000000467 0.000000610 45 1 0.000000538 0.000000052 0.000000316 46 1 -0.000000795 0.000000541 -0.000000230 47 1 -0.000000792 0.000001039 -0.000000013 48 1 -0.000000693 0.000000989 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000035 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= 1.09D-11 DEPred=-5.45D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.53954260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.122304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817170 2.790037 3 9 0 2.391329 9.345235 -0.041479 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110906 11.214541 5.090711 6 7 0 2.125528 10.941217 5.939060 7 7 0 2.681288 12.651143 4.565562 8 7 0 -0.489328 7.380106 6.492309 9 7 0 3.766285 4.199797 11.972322 10 6 0 3.039746 11.827494 5.584273 11 6 0 1.459773 12.231649 4.281603 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352529 8.344517 4.379679 15 6 0 -1.369749 7.119393 3.455923 16 6 0 -1.475309 7.895681 5.810244 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772167 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110585 6.362876 10.063663 22 6 0 0.820022 5.787026 10.912853 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265929 5.345706 9.012289 25 6 0 1.325503 5.920963 8.171947 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188354 9.284799 1.974628 28 6 0 1.303021 9.709453 0.659610 29 6 0 0.339171 10.493152 0.044164 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997290 11.884477 6.084739 33 1 0 0.801809 12.632157 3.523082 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979446 4.143990 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020686 6.776247 10.485664 38 1 0 0.630831 5.739737 11.979819 39 1 0 3.190895 4.948704 8.607847 40 1 0 1.514012 5.969835 7.105389 41 1 0 1.960986 8.672030 2.421734 42 1 0 0.462292 10.806135 -0.986515 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941701 11.087871 4.836171 45 1 0 -0.251743 10.115180 6.146550 46 1 0 -0.490048 6.497026 3.635560 47 1 0 -2.265128 6.519468 3.637553 48 1 0 -1.371480 7.427380 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447019 3.884226 5.610094 2.852444 0.000000 6 N 5.938704 5.186196 6.195535 3.086660 1.350503 7 N 7.633030 5.326151 5.677845 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179108 10 C 7.218949 5.844677 6.183133 4.074169 2.083204 11 C 6.596128 4.018627 5.280929 3.827113 1.345686 12 C 4.088703 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715537 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977105 5.927562 18 C 2.543225 6.358971 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242063 7.976603 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060382 21 C 4.699270 8.734475 10.829031 6.071518 7.054143 22 C 6.073826 9.959788 11.624425 6.958452 7.964915 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316358 9.898619 5.606794 7.152347 25 C 4.981854 7.997023 8.962254 4.468923 6.128787 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611427 1.354431 4.068847 3.688101 3.682629 32 H 8.006679 6.919653 6.823299 4.796608 3.125399 33 H 6.777019 3.412370 5.102600 4.320776 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851084 37 H 4.423457 8.746300 11.360558 6.574131 7.303948 38 H 6.770108 10.822134 12.673223 7.979485 8.812705 39 H 7.122450 9.755095 9.735483 5.794972 7.480462 40 H 4.926405 7.377011 7.952404 3.621967 5.632794 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374190 2.555516 4.510069 5.769515 5.444168 44 H 4.150770 2.316429 6.159329 3.361936 2.072205 45 H 3.497301 3.846044 6.772765 2.721191 2.044554 46 H 4.208511 4.651707 5.471311 2.630699 5.189938 47 H 3.463530 4.388896 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194513 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975810 0.000000 11 C 2.203544 1.322387 5.676591 11.356839 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297991 4.422653 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743628 6.945679 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044454 2.306736 7.760532 7.354311 18 C 5.252827 7.378639 1.378670 6.862467 6.560368 19 C 8.261209 10.413668 6.486658 1.163213 9.127019 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555436 8.807154 3.732663 4.832392 7.736379 22 C 7.280703 9.532498 4.877859 3.510305 8.355129 23 C 7.207139 9.422952 5.089863 2.592214 8.191084 24 C 6.385466 8.562436 4.252119 3.510836 7.373171 25 C 5.552366 7.754965 2.871218 4.833495 6.672465 26 C 4.023525 4.382582 4.427012 11.345337 4.659436 27 C 4.397583 4.502672 5.181883 11.508990 4.787743 28 C 5.483280 5.080317 6.531367 12.821912 5.635124 29 C 6.175891 5.530413 7.208054 13.915185 6.306059 30 C 5.916256 5.428602 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683558 1.081944 33 H 3.232408 2.149318 6.169877 12.299694 3.147119 34 H 3.262191 5.057378 1.907183 8.163211 4.410034 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908766 8.932604 3.350793 7.717427 8.207885 37 H 6.922228 9.125055 4.073558 5.635897 8.125629 38 H 8.110504 10.341331 5.835952 3.493214 9.152413 39 H 6.645873 8.713629 4.891958 3.494514 7.515490 40 H 5.142851 7.242454 2.525491 5.647371 6.241300 41 H 4.189017 4.576917 4.923686 10.699238 4.595903 42 H 7.123776 6.257280 8.281066 14.916149 7.131739 43 H 6.713191 6.094336 7.452678 14.704719 6.975835 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647847 6.985372 2.990124 9.638217 6.683623 47 H 6.642789 7.932570 3.470417 10.546430 7.752841 48 H 6.086694 6.954836 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522579 1.504342 2.481249 17 C 7.214553 4.789575 4.817717 3.915581 4.672530 18 C 6.681097 4.387805 4.270114 3.670763 4.346681 19 C 10.394363 8.972014 8.927985 8.919926 9.263367 20 C 7.400313 5.369021 5.282777 4.933532 5.478280 21 C 8.386938 6.411917 6.528320 6.146299 6.769050 22 C 9.269084 7.492025 7.594901 7.344596 7.885183 23 C 9.275473 7.683387 7.628970 7.543356 7.934264 24 C 8.393180 6.839668 6.597861 6.599028 6.872941 25 C 7.414685 5.641178 5.342651 5.237057 5.562508 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752296 3.588020 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601515 4.874299 5.925432 34 H 4.414290 2.665912 1.923667 2.470373 3.065771 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131694 5.747493 5.877009 4.951738 5.671653 37 H 8.625802 6.564983 6.820690 6.312895 7.046762 38 H 10.104187 8.352790 8.556458 8.275308 8.863553 39 H 8.646065 7.296818 6.938981 7.074719 7.214824 40 H 6.869281 5.155118 4.627012 4.613639 4.791259 41 H 4.047371 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091393 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616153 11.491680 7.770011 32 H 6.777550 7.956504 7.074028 8.928405 7.173690 33 H 5.731543 7.623355 7.225606 11.307117 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829013 2.741430 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675481 3.408060 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035286 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876279 44 H 3.379886 5.139698 5.008907 9.885333 6.130771 45 H 2.556637 3.927251 3.540251 8.132812 4.485817 46 H 2.766988 4.796136 4.187585 8.573782 5.083941 47 H 2.690421 4.482090 4.395357 9.435868 5.582051 48 H 3.436362 5.706845 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036402 9.077348 9.031112 7.922386 6.712236 27 C 8.698123 9.605308 9.359044 8.136725 7.052727 28 C 10.081372 10.988527 10.717452 9.472947 8.413583 29 C 10.846742 11.853575 11.708558 10.518358 9.377559 30 C 10.332332 11.439322 11.457319 10.361673 9.131637 31 C 8.978984 10.109979 10.189790 9.146825 7.884951 32 H 7.949499 8.401465 8.133952 7.370460 6.859911 33 H 9.105797 10.072977 10.137825 9.239448 8.180851 34 H 5.103134 5.998766 5.846267 4.729814 3.535615 35 H 6.804424 8.074367 8.403189 7.546270 6.171284 36 H 2.932182 4.252795 5.275713 5.289010 4.291972 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247586 9.040141 8.662782 7.388696 6.406025 42 H 11.923806 12.919535 12.745441 11.534533 10.415731 43 H 11.065144 12.224332 12.325074 11.274977 10.012224 44 H 7.095280 8.254010 8.567306 7.791104 6.554735 45 H 5.426185 6.526810 6.825711 6.107292 4.917458 46 H 6.440690 7.428282 7.307526 6.150623 4.920049 47 H 6.779489 7.936285 8.091811 7.127130 5.814772 48 H 7.831951 8.934990 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616178 6.435980 7.197650 7.207269 33 H 3.174598 3.708360 4.122243 4.110017 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340730 9.143874 10.514498 11.166446 10.527546 38 H 10.055677 10.629306 12.014892 12.850676 12.390314 39 H 8.144523 8.173829 9.455330 10.592917 10.578235 40 H 5.893336 6.117168 7.455021 8.467677 8.313681 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731920 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041089 4.991169 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860999 8.761242 8.544462 5.215893 5.207856 37 H 9.150469 8.404894 9.278509 5.631488 6.818172 38 H 11.044734 9.156574 10.911054 7.022253 8.942664 39 H 9.441053 7.424371 9.518299 5.019083 8.084061 40 H 7.126737 6.495490 7.597809 2.752035 5.630493 41 H 3.369655 5.280526 4.270746 3.172618 4.523839 42 H 3.390749 7.978826 4.877099 6.933497 6.066688 43 H 2.136509 7.995355 4.120215 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270676 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874001 2.512153 48 H 3.062201 7.887414 5.749552 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312187 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804052 10.085863 7.324194 5.425704 42 H 11.096142 12.249494 13.922019 11.567478 9.485506 43 H 9.734763 11.177404 13.144237 11.543549 9.235669 44 H 6.030597 7.107258 9.061297 8.306218 6.113442 45 H 4.832626 5.528803 7.345098 6.678489 4.606642 46 H 5.807054 6.876298 8.453195 6.377325 4.041522 47 H 5.372198 6.964998 8.864985 7.545814 5.158477 48 H 6.702991 8.111927 9.924021 8.087217 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494508 6.390535 6.054297 4.766687 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661588568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2575. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2575. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2942 904. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000052 0.000000747 0.000000277 2 9 0.000000292 0.000001112 0.000000685 3 9 -0.000000469 0.000000343 -0.000000117 4 8 -0.000000154 -0.000000041 -0.000000114 5 7 0.000000649 -0.000000055 0.000000288 6 7 0.000000894 -0.000000691 0.000000195 7 7 0.000000936 -0.000000533 0.000000439 8 7 -0.000000254 0.000000075 -0.000000086 9 7 -0.000000433 -0.000002043 -0.000001172 10 6 0.000000956 -0.000000764 0.000000228 11 6 0.000001036 -0.000000080 0.000000423 12 6 0.000000410 0.000000115 0.000000410 13 6 0.000000057 0.000000346 0.000000124 14 6 -0.000000215 0.000000698 0.000000204 15 6 -0.000000608 0.000000789 -0.000000026 16 6 -0.000000026 0.000000449 0.000000098 17 6 -0.000000017 0.000000270 0.000000127 18 6 -0.000000141 -0.000000053 -0.000000092 19 6 -0.000000245 -0.000001813 -0.000000866 20 6 -0.000000196 -0.000000492 -0.000000246 21 6 -0.000000048 -0.000000611 -0.000000348 22 6 -0.000000125 -0.000001023 -0.000000509 23 6 -0.000000375 -0.000001259 -0.000000773 24 6 -0.000000454 -0.000001146 -0.000000865 25 6 -0.000000402 -0.000000758 -0.000000565 26 6 -0.000000042 0.000000544 0.000000249 27 6 -0.000000224 0.000000358 -0.000000000 28 6 -0.000000236 0.000000497 0.000000118 29 6 -0.000000147 0.000000919 0.000000327 30 6 0.000000094 0.000001103 0.000000474 31 6 0.000000165 0.000000889 0.000000517 32 1 0.000001019 -0.000001144 0.000000096 33 1 0.000000913 0.000000166 0.000000641 34 1 -0.000000168 -0.000000148 -0.000000159 35 1 -0.000000051 0.000000925 0.000000392 36 1 0.000000060 0.000000284 0.000000150 37 1 0.000000145 -0.000000428 -0.000000131 38 1 0.000000041 -0.000001163 -0.000000486 39 1 -0.000000615 -0.000001360 -0.000000952 40 1 -0.000000540 -0.000000612 -0.000000583 41 1 -0.000000327 0.000000045 -0.000000193 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000194 0.000001390 0.000000736 44 1 0.000000649 0.000000474 0.000000552 45 1 0.000000541 0.000000052 0.000000368 46 1 -0.000000822 0.000000538 -0.000000243 47 1 -0.000000809 0.000001048 -0.000000002 48 1 -0.000000696 0.000001004 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -3.23D-11 DEPred=-1.12D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.46808801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.111204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110898 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459749 12.231667 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379677 15 6 0 -1.369737 7.119386 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362914 10.063667 22 6 0 0.820039 5.787060 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345657 9.012283 25 6 0 1.325483 5.920919 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084724 33 1 0 0.801774 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020649 6.776321 10.485672 38 1 0 0.630863 5.739801 11.979828 39 1 0 3.190856 4.948621 8.607837 40 1 0 1.513978 5.969761 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462298 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490036 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371465 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852449 0.000000 6 N 5.938703 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218945 5.844669 6.183122 4.074174 2.083204 11 C 6.596114 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242066 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071506 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316369 9.898634 5.606810 7.152387 25 C 4.981851 7.997035 8.962268 4.468941 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102629 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851076 37 H 4.423459 8.746274 11.360538 6.574107 7.303900 38 H 6.770110 10.822117 12.673208 7.979469 8.812674 39 H 7.122447 9.755115 9.735508 5.794998 7.480524 40 H 4.926400 7.377034 7.952432 3.622005 5.632863 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445863 0.000000 9 N 9.194537 11.289965 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991326 17 C 6.038618 8.044448 2.306737 7.760531 7.354311 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207159 9.422977 5.089862 2.592214 8.191112 24 C 6.385517 8.562496 4.252122 3.510836 7.373234 25 C 5.552417 7.755022 2.871221 4.833495 6.672524 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915189 6.306046 30 C 5.916244 5.428595 6.690524 13.790192 6.208606 31 C 4.909031 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683600 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057394 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922183 9.125002 4.073551 5.635899 8.125580 38 H 8.110476 10.341298 5.835948 3.493214 9.152383 39 H 6.645948 8.713720 4.891962 3.494513 7.515582 40 H 5.142932 7.242544 2.525497 5.647372 6.241393 41 H 4.189003 4.576929 4.923688 10.699242 4.595899 42 H 7.123760 6.257276 8.281066 14.916153 7.131724 43 H 6.713180 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394385 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269068 7.492008 7.594891 7.344593 7.885183 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393228 6.839692 6.597875 6.599030 6.872930 25 C 7.414731 5.641203 5.342667 5.237060 5.562498 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925441 34 H 4.414304 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877006 4.951738 5.671658 37 H 8.625749 6.564939 6.820665 6.312887 7.046768 38 H 10.104153 8.352761 8.556441 8.275303 8.863557 39 H 8.646140 7.296857 6.939005 7.074724 7.214809 40 H 6.869358 5.155164 4.627042 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247906 5.756127 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777556 7.956508 7.074040 8.928444 7.173709 33 H 5.731540 7.623340 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829008 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787495 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518371 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131649 31 C 8.978971 10.109969 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133985 7.370531 6.859977 33 H 9.105770 10.072959 10.137839 9.239492 8.180892 34 H 5.103123 5.998757 5.846268 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406042 42 H 11.923795 12.919525 12.745443 11.534546 10.415744 43 H 11.065131 12.224321 12.325075 11.274989 10.012236 44 H 7.095254 8.253990 8.567306 7.791123 6.554755 45 H 5.426158 6.526789 6.825712 6.107313 4.917482 46 H 6.440692 7.428282 7.307519 6.150608 4.920034 47 H 6.779498 7.936291 8.091805 7.127113 5.814755 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435963 7.197632 7.207254 33 H 3.174613 3.708385 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143852 10.514476 11.166424 10.527522 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173854 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761245 8.544443 5.215892 5.207856 37 H 9.150445 8.404848 9.278453 5.631468 6.818163 38 H 11.044717 9.156546 10.911018 7.022240 8.942659 39 H 9.441075 7.424476 9.518367 5.019106 8.084067 40 H 7.126762 6.495589 7.597879 2.752072 5.630500 41 H 3.369655 5.280516 4.270773 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270691 2.645809 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804032 10.085849 7.324221 5.425737 42 H 11.096140 12.249472 13.922003 11.567501 9.485530 43 H 9.734759 11.177379 13.144220 11.543570 9.235691 44 H 6.030581 7.107211 9.061265 8.306252 6.113481 45 H 4.832614 5.528755 7.345066 6.678525 4.606689 46 H 5.807058 6.876304 8.453199 6.377306 4.041498 47 H 5.372207 6.965017 8.864998 7.545789 5.158446 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658930939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1412 182. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000019 0.000000729 0.000000366 2 9 0.000000344 0.000001102 0.000000663 3 9 -0.000000439 0.000000324 -0.000000130 4 8 -0.000000157 -0.000000056 -0.000000099 5 7 0.000000894 -0.000000301 0.000000495 6 7 0.000000484 -0.000000417 0.000000028 7 7 0.000001291 -0.000000404 0.000000314 8 7 -0.000000195 0.000000054 -0.000000049 9 7 -0.000000445 -0.000002046 -0.000001183 10 6 0.000000945 -0.000000912 0.000000292 11 6 0.000000616 -0.000000286 0.000000568 12 6 0.000000645 0.000000317 0.000000355 13 6 0.000000006 0.000000324 0.000000193 14 6 -0.000000164 0.000000634 0.000000142 15 6 -0.000000688 0.000000842 -0.000000020 16 6 -0.000000124 0.000000414 0.000000205 17 6 -0.000000019 0.000000278 0.000000111 18 6 -0.000000084 -0.000000016 -0.000000211 19 6 -0.000000240 -0.000001779 -0.000000860 20 6 -0.000000191 -0.000000469 -0.000000384 21 6 -0.000000049 -0.000000657 -0.000000316 22 6 -0.000000195 -0.000001019 -0.000000484 23 6 -0.000000304 -0.000001300 -0.000000796 24 6 -0.000000452 -0.000001115 -0.000000840 25 6 -0.000000442 -0.000000685 -0.000000569 26 6 -0.000000014 0.000000515 0.000000189 27 6 -0.000000236 0.000000326 0.000000055 28 6 -0.000000287 0.000000549 0.000000044 29 6 -0.000000101 0.000000895 0.000000323 30 6 0.000000057 0.000001092 0.000000589 31 6 0.000000100 0.000000911 0.000000442 32 1 0.000001072 -0.000001129 0.000000107 33 1 0.000000934 0.000000236 0.000000587 34 1 -0.000000173 -0.000000128 -0.000000170 35 1 -0.000000027 0.000000960 0.000000394 36 1 -0.000000010 0.000000291 0.000000134 37 1 0.000000132 -0.000000492 -0.000000111 38 1 0.000000020 -0.000001198 -0.000000486 39 1 -0.000000593 -0.000001323 -0.000000951 40 1 -0.000000495 -0.000000605 -0.000000541 41 1 -0.000000349 0.000000046 -0.000000170 42 1 -0.000000159 0.000001042 0.000000360 43 1 0.000000200 0.000001394 0.000000725 44 1 0.000000651 0.000000448 0.000000623 45 1 0.000000534 0.000000054 0.000000285 46 1 -0.000000790 0.000000541 -0.000000227 47 1 -0.000000792 0.000001036 -0.000000014 48 1 -0.000000693 0.000000985 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 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 0.000000263 RMS 0.000000046 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 3.77D-11 DEPred=-1.11D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.09716058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 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0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.750266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979467 6.699242 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391325 9.345232 -0.041481 4 8 0 1.083778 8.428250 4.480557 5 7 0 1.110909 11.214539 5.090711 6 7 0 2.125527 10.941214 5.939063 7 7 0 2.681296 12.651135 4.565562 8 7 0 -0.489328 7.380108 6.492309 9 7 0 3.766288 4.199803 11.972323 10 6 0 3.039750 11.827487 5.584276 11 6 0 1.459780 12.231644 4.281602 12 6 0 -0.109696 10.439044 5.114162 13 6 0 -0.053195 9.196323 4.182569 14 6 0 -1.352530 8.344518 4.379680 15 6 0 -1.369752 7.119395 3.455923 16 6 0 -1.475310 7.895682 5.810245 17 6 0 -2.183651 7.277656 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981170 4.681851 11.262194 20 6 0 0.123639 6.433674 8.681928 21 6 0 -0.110590 6.362867 10.063661 22 6 0 0.820017 5.787018 10.912852 23 6 0 2.016336 5.273705 10.389927 24 6 0 2.265935 5.345720 9.012291 25 6 0 1.325508 5.920975 8.171949 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974627 28 6 0 1.303019 9.709451 0.659608 29 6 0 0.339169 10.493152 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891915 10.436118 2.099971 32 1 0 3.997292 11.884469 6.084744 33 1 0 0.801818 12.632152 3.523079 34 1 0 0.898477 7.980579 5.330079 35 1 0 -2.210878 8.979448 4.143992 36 1 0 -2.733847 7.070010 8.960869 37 1 0 -1.020696 6.776229 10.485662 38 1 0 0.630823 5.739721 11.979817 39 1 0 3.190905 4.948726 8.607850 40 1 0 1.514021 5.969854 7.105392 41 1 0 1.960984 8.672028 2.421733 42 1 0 0.462289 10.806133 -0.986516 43 1 0 -1.565892 11.471808 0.357051 44 1 0 -0.941699 11.087873 4.836170 45 1 0 -0.251743 10.115182 6.146549 46 1 0 -0.490051 6.497028 3.635559 47 1 0 -2.265131 6.519471 3.637554 48 1 0 -1.371484 7.427382 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447021 3.884228 5.610095 2.852443 0.000000 6 N 5.938705 5.186197 6.195540 3.086660 1.350503 7 N 7.633034 5.326155 5.677844 4.515756 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384985 9 N 9.349225 12.699489 13.141440 9.011226 10.179103 10 C 7.218950 5.844680 6.183137 4.074167 2.083204 11 C 6.596132 4.018630 5.280927 3.827109 1.345686 12 C 4.088707 3.015389 5.833711 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715535 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714636 6.346404 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188864 11.582968 12.242063 7.976604 9.179384 20 C 3.982864 7.642705 9.471929 4.748865 6.060380 21 C 4.699270 8.734478 10.829034 6.071521 7.054148 22 C 6.073826 9.959790 11.624427 6.958455 7.964918 23 C 6.764675 10.225736 11.204116 6.763244 8.012178 24 C 6.297187 9.316355 9.898616 5.606791 7.152336 25 C 4.981854 7.997020 8.962250 4.468919 6.128776 26 C 5.267969 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155931 30 C 6.931798 2.343703 3.610226 4.799942 4.715041 31 C 5.611428 1.354431 4.068847 3.688101 3.682631 32 H 8.006679 6.919656 6.823305 4.796607 3.125399 33 H 6.777025 3.412373 5.102593 4.320771 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249757 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851086 37 H 4.423456 8.746306 11.360563 6.574136 7.303960 38 H 6.770108 10.822138 12.673227 7.979490 8.812712 39 H 7.122451 9.755090 9.735477 5.794965 7.480445 40 H 4.926406 7.377006 7.952398 3.621958 5.632775 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125373 43 H 7.374191 2.555516 4.510069 5.769515 5.444171 44 H 4.150775 2.316428 6.159328 3.361936 2.072205 45 H 3.497304 3.846043 6.772765 2.721192 2.044554 46 H 4.208509 4.651706 5.471309 2.630699 5.189938 47 H 3.463527 4.388895 6.572884 3.945793 5.962632 48 H 4.611341 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452530 6.445847 0.000000 9 N 9.194506 11.289922 7.632507 0.000000 10 C 1.321801 1.358184 5.749617 9.975799 0.000000 11 C 2.203544 1.322387 5.676588 11.356832 2.087248 12 C 2.434925 3.603324 3.376463 10.049167 3.473872 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903664 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364940 6.792623 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038616 8.044455 2.306736 7.760533 7.354310 18 C 5.252824 7.378637 1.378670 6.862468 6.560364 19 C 8.261202 10.413659 6.486659 1.163213 9.127009 20 C 5.643472 7.883077 2.462904 5.393122 6.869670 21 C 6.555439 8.807158 3.732663 4.832392 7.736381 22 C 7.280704 9.532500 4.877860 3.510305 8.355130 23 C 7.207133 9.422944 5.089863 2.592214 8.191075 24 C 6.385452 8.562419 4.252119 3.510837 7.373153 25 C 5.552351 7.754950 2.871217 4.833496 6.672448 26 C 4.023527 4.382583 4.427011 11.345337 4.659438 27 C 4.397586 4.502672 5.181882 11.508990 4.787746 28 C 5.483284 5.080317 6.531367 12.821912 5.635128 29 C 6.175895 5.530416 7.208053 13.915185 6.306064 30 C 5.916260 5.428606 6.690524 13.790189 6.208623 31 C 4.909044 4.873733 5.365996 12.571946 5.434545 32 H 2.101061 2.151172 6.370647 9.683545 1.081944 33 H 3.232408 2.149318 6.169876 12.299688 3.147119 34 H 3.262188 5.057374 1.907183 8.163211 4.410031 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932606 3.350793 7.717428 8.207885 37 H 6.922238 9.125067 4.073560 5.635898 8.125639 38 H 8.110510 10.341337 5.835953 3.493214 9.152418 39 H 6.645853 8.713604 4.891957 3.494514 7.515464 40 H 5.142828 7.242430 2.525489 5.647371 6.241275 41 H 4.189020 4.576914 4.923686 10.699238 4.595905 42 H 7.123781 6.257283 8.281066 14.916149 7.131744 43 H 6.713194 6.094341 7.452678 14.704719 6.975839 44 H 3.262784 3.955137 4.085947 10.978859 4.118085 45 H 2.525232 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985370 2.990126 9.638221 6.683621 47 H 6.642789 7.932569 3.470418 10.546433 7.752840 48 H 6.086695 6.954836 4.179221 11.326929 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214556 4.789578 4.817718 3.915581 4.672529 18 C 6.681096 4.387806 4.270114 3.670763 4.346681 19 C 10.394357 8.972013 8.927985 8.919927 9.263369 20 C 7.400311 5.369021 5.282777 4.933533 5.478280 21 C 8.386943 6.411923 6.528324 6.146300 6.769049 22 C 9.269087 7.492030 7.594904 7.344597 7.885183 23 C 9.275467 7.683387 7.628970 7.543356 7.934266 24 C 8.393167 6.839662 6.597857 6.599028 6.872944 25 C 7.414672 5.641171 5.342647 5.237056 5.562512 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752294 3.588021 2.534615 3.622773 3.664301 28 C 4.416432 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090118 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601513 4.874299 5.925431 34 H 4.414286 2.665911 1.923666 2.470373 3.065772 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131698 5.747496 5.877010 4.951737 5.671651 37 H 8.625814 6.564994 6.820696 6.312897 7.046760 38 H 10.104194 8.352797 8.556462 8.275309 8.863553 39 H 8.646046 7.296808 6.938975 7.074718 7.214828 40 H 6.869261 5.155106 4.627004 4.613638 4.791265 41 H 4.047367 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056706 43 H 5.013397 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179014 46 H 6.091391 4.227343 2.788595 2.170439 1.092467 47 H 6.849722 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097430 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777547 7.956502 7.074024 8.928393 7.173682 33 H 5.731544 7.623359 7.225607 11.307112 8.092885 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629630 13.924169 10.616586 43 H 6.521826 8.787500 8.671945 13.627232 9.876280 44 H 3.379889 5.139703 5.008910 9.885333 6.130773 45 H 2.556637 3.927254 3.540252 8.132812 4.485817 46 H 2.766988 4.796135 4.187585 8.573786 5.083942 47 H 2.690420 4.482088 4.395356 9.435871 5.582051 48 H 3.436362 5.706844 5.403191 10.241518 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031112 7.922383 6.712232 27 C 8.698126 9.605311 9.359043 8.136721 7.052724 28 C 10.081375 10.988529 10.717451 9.472944 8.413579 29 C 10.846745 11.853578 11.708558 10.518355 9.377556 30 C 10.332335 11.439325 11.457319 10.361670 9.131634 31 C 8.978987 10.109981 10.189790 9.146822 7.884948 32 H 7.949501 8.401464 8.133940 7.370439 6.859892 33 H 9.105803 10.072981 10.137821 9.239437 8.180840 34 H 5.103137 5.998768 5.846267 4.729811 3.535611 35 H 6.804425 8.074368 8.403189 7.546269 6.171283 36 H 2.932180 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662781 7.388693 6.406021 42 H 11.923809 12.919537 12.745441 11.534530 10.415728 43 H 11.065147 12.224334 12.325074 11.274974 10.012222 44 H 7.095287 8.254016 8.567307 7.791099 6.554730 45 H 5.426191 6.526815 6.825711 6.107286 4.917452 46 H 6.440690 7.428283 7.307529 6.150627 4.920053 47 H 6.779486 7.936283 8.091813 7.127135 5.814777 48 H 7.831951 8.934990 8.935009 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627577 5.616182 6.435986 7.197656 7.207274 33 H 3.174596 3.708354 4.122238 4.110015 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302185 8.312431 9.600722 10.033393 9.220722 37 H 8.340736 9.143879 10.514503 11.166452 10.527552 38 H 10.055682 10.629310 12.014896 12.850680 12.390318 39 H 8.144518 8.173823 9.455325 10.592912 10.578230 40 H 5.893329 6.117161 7.455014 8.467671 8.313675 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653409 4.731918 5.436427 5.219754 47 H 4.007320 4.726405 5.637005 5.956926 5.402373 48 H 2.666398 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471514 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041085 4.991165 0.000000 35 H 2.835414 7.123696 4.775366 3.474569 0.000000 36 H 7.861000 8.761241 8.544467 5.215894 5.207856 37 H 9.150475 8.404903 9.278522 5.631493 6.818174 38 H 11.044738 9.156578 10.911062 7.022257 8.942665 39 H 9.441048 7.424342 9.518281 5.019078 8.084060 40 H 7.126731 6.495462 7.597791 2.752026 5.630491 41 H 3.369655 5.280529 4.270739 3.172618 4.523839 42 H 3.390749 7.978833 4.877096 6.933498 6.066688 43 H 2.136509 7.995360 4.120217 6.556890 4.579169 44 H 2.813192 5.156272 2.673735 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022968 46 H 4.246877 7.426930 6.270673 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062200 7.887415 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312182 0.000000 38 H 4.712188 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804057 10.085868 7.324188 5.425697 42 H 11.096142 12.249500 13.922023 11.567473 9.485500 43 H 9.734764 11.177409 13.144241 11.543544 9.235664 44 H 6.030602 7.107270 9.061305 8.306210 6.113433 45 H 4.832629 5.528815 7.345106 6.678480 4.606631 46 H 5.807052 6.876296 8.453195 6.377331 4.041529 47 H 5.372195 6.964993 8.864982 7.545821 5.158486 48 H 6.702989 8.111926 9.924021 8.087222 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538671 0.000000 45 H 4.566521 7.201936 6.089805 1.771797 0.000000 46 H 3.494506 6.390534 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904942 4.824721 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662076011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000023 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2941 2805. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000029 0.000000743 0.000000260 2 9 0.000000279 0.000001116 0.000000690 3 9 -0.000000477 0.000000347 -0.000000112 4 8 -0.000000152 -0.000000043 -0.000000118 5 7 0.000000590 -0.000000010 0.000000236 6 7 0.000000981 -0.000000754 0.000000266 7 7 0.000000844 -0.000000584 0.000000464 8 7 -0.000000268 0.000000081 -0.000000103 9 7 -0.000000414 -0.000002052 -0.000001156 10 6 0.000000965 -0.000000701 0.000000182 11 6 0.000001164 0.000000001 0.000000392 12 6 0.000000345 0.000000061 0.000000417 13 6 0.000000055 0.000000328 0.000000108 14 6 -0.000000222 0.000000712 0.000000215 15 6 -0.000000595 0.000000784 -0.000000022 16 6 -0.000000032 0.000000474 0.000000030 17 6 -0.000000024 0.000000267 0.000000140 18 6 -0.000000159 -0.000000063 -0.000000035 19 6 -0.000000341 -0.000001761 -0.000000951 20 6 -0.000000192 -0.000000501 -0.000000216 21 6 -0.000000018 -0.000000620 -0.000000347 22 6 -0.000000057 -0.000001051 -0.000000529 23 6 -0.000000392 -0.000001247 -0.000000779 24 6 -0.000000450 -0.000001162 -0.000000793 25 6 -0.000000393 -0.000000774 -0.000000532 26 6 -0.000000041 0.000000549 0.000000267 27 6 -0.000000215 0.000000362 -0.000000015 28 6 -0.000000229 0.000000489 0.000000126 29 6 -0.000000149 0.000000921 0.000000330 30 6 0.000000100 0.000001106 0.000000454 31 6 0.000000168 0.000000890 0.000000523 32 1 0.000000996 -0.000001149 0.000000089 33 1 0.000000919 0.000000143 0.000000665 34 1 -0.000000161 -0.000000151 -0.000000157 35 1 -0.000000054 0.000000920 0.000000396 36 1 0.000000071 0.000000283 0.000000150 37 1 0.000000143 -0.000000417 -0.000000129 38 1 0.000000050 -0.000001158 -0.000000502 39 1 -0.000000631 -0.000001362 -0.000000945 40 1 -0.000000541 -0.000000615 -0.000000605 41 1 -0.000000322 0.000000044 -0.000000196 42 1 -0.000000160 0.000001037 0.000000370 43 1 0.000000194 0.000001389 0.000000738 44 1 0.000000646 0.000000483 0.000000539 45 1 0.000000538 0.000000047 0.000000395 46 1 -0.000000826 0.000000536 -0.000000246 47 1 -0.000000810 0.000001052 0.000000001 48 1 -0.000000696 0.000001009 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 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 0.000000216 RMS 0.000000046 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.73D-12 DEPred=-1.75D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.56300520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92803 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11673 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00001 -0.00001 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00002 0.00002 2.58235 D16 0.54387 0.00000 0.00000 0.00002 0.00002 0.54389 D17 1.55452 0.00000 0.00000 0.00002 0.00002 1.55454 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59163 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 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0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.022049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039734 11.827514 5.584264 11 6 0 1.459746 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362918 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265904 5.345652 9.012282 25 6 0 1.325482 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884502 6.084723 33 1 0 0.801770 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020646 6.776328 10.485672 38 1 0 0.630866 5.739808 11.979829 39 1 0 3.190853 4.948613 8.607837 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087861 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371463 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884220 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195515 3.086656 1.350503 7 N 7.633019 5.326140 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179126 10 C 7.218945 5.844668 6.183121 4.074175 2.083204 11 C 6.596113 4.018617 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959776 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898636 5.606812 7.152391 25 C 4.981851 7.997036 8.962270 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823279 4.796611 3.125399 33 H 6.776998 3.412359 5.102632 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040881 6.851075 37 H 4.423459 8.746272 11.360536 6.574105 7.303895 38 H 6.770110 10.822115 12.673207 7.979468 8.812670 39 H 7.122447 9.755117 9.735511 5.795001 7.480530 40 H 4.926399 7.377036 7.952434 3.622009 5.632869 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444161 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807131 3.732659 4.832393 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592215 8.191114 24 C 6.385522 8.562502 4.252122 3.510837 7.373239 25 C 5.552421 7.755028 2.871222 4.833496 6.672530 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397566 4.502679 5.181884 11.508994 4.787734 28 C 5.483261 5.080320 6.531368 12.821916 5.635111 29 C 6.175874 5.530410 7.208054 13.915189 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163214 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922179 9.124997 4.073551 5.635899 8.125575 38 H 8.110473 10.341295 5.835948 3.493214 9.152380 39 H 6.645955 8.713729 4.891963 3.494513 7.515591 40 H 5.142940 7.242552 2.525498 5.647372 6.241401 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123759 6.257276 8.281066 14.916154 7.131723 43 H 6.713178 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954841 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478278 21 C 8.386911 6.411891 6.528306 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885184 23 C 9.275492 7.683390 7.628972 7.543355 7.934258 24 C 8.393233 6.839694 6.597876 6.599031 6.872930 25 C 7.414736 5.641205 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625744 6.564935 6.820662 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646147 7.296860 6.939007 7.074724 7.214808 40 H 6.869365 5.155169 4.627045 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547988 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074042 8.928448 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187467 5.883545 4.634031 2.675958 3.408618 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643360 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712252 27 C 8.698111 9.605299 9.359046 8.136741 7.052744 28 C 10.081360 10.988517 10.717454 9.472963 8.413599 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332318 11.439311 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133989 7.370538 6.859983 33 H 9.105768 10.072957 10.137840 9.239496 8.180896 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388714 6.406043 42 H 11.923794 12.919525 12.745444 11.534548 10.415746 43 H 11.065130 12.224320 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791125 6.554757 45 H 5.426155 6.526787 6.825712 6.107315 4.917485 46 H 6.440693 7.428283 7.307519 6.150607 4.920033 47 H 6.779500 7.936292 8.091805 7.127112 5.814753 48 H 7.831953 8.934989 8.935001 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174615 3.708387 4.122271 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143850 10.514474 11.166421 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144550 8.173857 9.455358 10.592943 10.578260 40 H 5.893367 6.117201 7.455051 8.467705 8.313708 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544441 5.215892 5.207856 37 H 9.150442 8.404844 9.278448 5.631466 6.818162 38 H 11.044715 9.156544 10.911014 7.022238 8.942658 39 H 9.441078 7.424485 9.518374 5.019109 8.084068 40 H 7.126764 6.495598 7.597885 2.752076 5.630500 41 H 3.369655 5.280515 4.270776 3.172618 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645809 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960195 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425740 42 H 11.096140 12.249470 13.922001 11.567504 9.485533 43 H 9.734759 11.177377 13.144219 11.543573 9.235693 44 H 6.030580 7.107206 9.061262 8.306255 6.113485 45 H 4.832614 5.528750 7.345063 6.678528 4.606693 46 H 5.807059 6.876305 8.453199 6.377304 4.041496 47 H 5.372208 6.965019 8.865000 7.545787 5.158444 48 H 6.702996 8.111931 9.924023 8.087203 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658493157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000026 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 0.000000705 0.000000402 2 9 0.000000347 0.000001099 0.000000666 3 9 -0.000000442 0.000000325 -0.000000123 4 8 -0.000000123 -0.000000064 -0.000000108 5 7 0.000000733 -0.000000366 0.000000445 6 7 0.000000593 -0.000000461 0.000000182 7 7 0.000001271 -0.000000577 0.000000453 8 7 -0.000000092 0.000000053 -0.000000136 9 7 -0.000000416 -0.000002066 -0.000001156 10 6 0.000000962 -0.000000723 0.000000096 11 6 0.000000771 -0.000000123 0.000000534 12 6 0.000000607 0.000000277 0.000000327 13 6 -0.000000016 0.000000285 0.000000218 14 6 -0.000000147 0.000000617 0.000000167 15 6 -0.000000710 0.000000857 -0.000000015 16 6 -0.000000261 0.000000449 0.000000184 17 6 -0.000000081 0.000000308 0.000000071 18 6 -0.000000151 -0.000000033 -0.000000100 19 6 -0.000000385 -0.000001684 -0.000000993 20 6 -0.000000164 -0.000000469 -0.000000405 21 6 -0.000000064 -0.000000660 -0.000000267 22 6 -0.000000133 -0.000001045 -0.000000502 23 6 -0.000000219 -0.000001357 -0.000000730 24 6 -0.000000449 -0.000001132 -0.000000748 25 6 -0.000000411 -0.000000689 -0.000000593 26 6 -0.000000012 0.000000522 0.000000179 27 6 -0.000000203 0.000000313 0.000000035 28 6 -0.000000305 0.000000571 0.000000021 29 6 -0.000000089 0.000000883 0.000000337 30 6 0.000000069 0.000001084 0.000000595 31 6 0.000000063 0.000000941 0.000000412 32 1 0.000001027 -0.000001160 0.000000107 33 1 0.000000901 0.000000234 0.000000581 34 1 -0.000000187 -0.000000125 -0.000000161 35 1 -0.000000013 0.000000966 0.000000395 36 1 -0.000000006 0.000000295 0.000000123 37 1 0.000000136 -0.000000484 -0.000000114 38 1 0.000000013 -0.000001179 -0.000000499 39 1 -0.000000615 -0.000001325 -0.000000964 40 1 -0.000000500 -0.000000615 -0.000000552 41 1 -0.000000353 0.000000046 -0.000000159 42 1 -0.000000160 0.000001043 0.000000365 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000652 0.000000460 0.000000630 45 1 0.000000543 0.000000053 0.000000303 46 1 -0.000000777 0.000000538 -0.000000224 47 1 -0.000000782 0.000001038 -0.000000019 48 1 -0.000000691 0.000000982 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 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= -3.59D-11 DEPred=-2.02D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.30644251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 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=-9.791156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391330 9.345238 -0.041478 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125526 10.941215 5.939061 7 7 0 2.681286 12.651145 4.565565 8 7 0 -0.489328 7.380104 6.492308 9 7 0 3.766286 4.199797 11.972322 10 6 0 3.039745 11.827494 5.584275 11 6 0 1.459771 12.231650 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182569 14 6 0 -1.352529 8.344516 4.379678 15 6 0 -1.369748 7.119392 3.455922 16 6 0 -1.475309 7.895680 5.810243 17 6 0 -2.183649 7.277658 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681847 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110581 6.362884 10.063663 22 6 0 0.820025 5.787034 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265925 5.345699 9.012288 25 6 0 1.325500 5.920956 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709455 0.659610 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997288 11.884477 6.084741 33 1 0 0.801806 12.632159 3.523085 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210878 8.979444 4.143989 36 1 0 -2.733845 7.070014 8.960870 37 1 0 -1.020679 6.776261 10.485665 38 1 0 0.630838 5.739750 11.979821 39 1 0 3.190889 4.948691 8.607845 40 1 0 1.514006 5.969822 7.105387 41 1 0 1.960987 8.672032 2.421735 42 1 0 0.462293 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941702 11.087870 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490047 6.497025 3.635559 47 1 0 -2.265127 6.519467 3.637551 48 1 0 -1.371478 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610093 2.852444 0.000000 6 N 5.938703 5.186196 6.195533 3.086659 1.350503 7 N 7.633029 5.326152 5.677846 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179107 10 C 7.218947 5.844677 6.183133 4.074169 2.083204 11 C 6.596126 4.018628 5.280931 3.827114 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179387 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734472 10.829029 6.071515 7.054137 22 C 6.073826 9.959786 11.624423 6.958450 7.964909 23 C 6.764675 10.225736 11.204116 6.763244 8.012181 24 C 6.297186 9.316360 9.898621 5.606797 7.152351 25 C 4.981853 7.997025 8.962256 4.468926 6.128792 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650338 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919653 6.823297 4.796608 3.125399 33 H 6.777017 3.412371 5.102602 4.320777 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851082 37 H 4.423457 8.746295 11.360554 6.574126 7.303937 38 H 6.770109 10.822131 12.673219 7.979482 8.812696 39 H 7.122450 9.755098 9.735487 5.794976 7.480470 40 H 4.926404 7.377015 7.952409 3.621974 5.632804 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150768 2.316429 6.159328 3.361936 2.072205 45 H 3.497300 3.846044 6.772765 2.721192 2.044554 46 H 4.208512 4.651707 5.471312 2.630699 5.189938 47 H 3.463532 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194512 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975809 0.000000 11 C 2.203544 1.322387 5.676591 11.356838 2.087248 12 C 2.434925 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717827 6.437465 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252826 7.378638 1.378670 6.862468 6.560366 19 C 8.261208 10.413667 6.486659 1.163213 9.127018 20 C 5.643475 7.883080 2.462904 5.393122 6.869674 21 C 6.555428 8.807146 3.732662 4.832392 7.736370 22 C 7.280696 9.532491 4.877859 3.510305 8.355122 23 C 7.207138 9.422951 5.089863 2.592214 8.191083 24 C 6.385471 8.562441 4.252120 3.510837 7.373176 25 C 5.552371 7.754971 2.871219 4.833496 6.672470 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397581 4.502673 5.181883 11.508990 4.787743 28 C 5.483278 5.080318 6.531367 12.821912 5.635123 29 C 6.175890 5.530414 7.208054 13.915185 6.306059 30 C 5.916256 5.428603 6.690524 13.790189 6.208619 31 C 4.909041 4.873732 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683557 1.081944 33 H 3.232408 2.149318 6.169878 12.299694 3.147119 34 H 3.262190 5.057379 1.907183 8.163211 4.410034 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922216 9.125042 4.073557 5.635898 8.125615 38 H 8.110494 10.341320 5.835951 3.493214 9.152401 39 H 6.645883 8.713639 4.891959 3.494514 7.515500 40 H 5.142862 7.242466 2.525492 5.647372 6.241312 41 H 4.189015 4.576918 4.923686 10.699238 4.595903 42 H 7.123775 6.257281 8.281066 14.916149 7.131739 43 H 6.713191 6.094337 7.452677 14.704719 6.975835 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985374 2.990124 9.638217 6.683623 47 H 6.642788 7.932571 3.470417 10.546431 7.752841 48 H 6.086693 6.954837 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394363 8.972014 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386931 6.411912 6.528317 6.146298 6.769051 22 C 9.269078 7.492021 7.594899 7.344596 7.885183 23 C 9.275472 7.683387 7.628970 7.543356 7.934264 24 C 8.393185 6.839671 6.597863 6.599029 6.872940 25 C 7.414690 5.641182 5.342653 5.237057 5.562507 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414291 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877009 4.951738 5.671654 37 H 8.625790 6.564975 6.820685 6.312893 7.046764 38 H 10.104177 8.352783 8.556455 8.275307 8.863555 39 H 8.646074 7.296824 6.938985 7.074720 7.214822 40 H 6.869292 5.155125 4.627017 4.613641 4.791257 41 H 4.047372 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270266 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161934 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956501 7.074027 8.928404 7.173688 33 H 5.731543 7.623353 7.225605 11.307116 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139697 5.008906 9.885333 6.130771 45 H 2.556637 3.927249 3.540249 8.132812 4.485816 46 H 2.766988 4.796137 4.187585 8.573783 5.083941 47 H 2.690421 4.482091 4.395358 9.435869 5.582051 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031112 7.922388 6.712238 27 C 8.698121 9.605306 9.359043 8.136727 7.052730 28 C 10.081370 10.988525 10.717451 9.472949 8.413585 29 C 10.846739 11.853573 11.708558 10.518360 9.377561 30 C 10.332329 11.439320 11.457319 10.361674 9.131639 31 C 8.978982 10.109977 10.189789 9.146826 7.884953 32 H 7.949490 8.401457 8.133950 7.370465 6.859917 33 H 9.105791 10.072971 10.137824 9.239453 8.180856 34 H 5.103131 5.998764 5.846267 4.729816 3.535618 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388698 6.406027 42 H 11.923804 12.919533 12.745441 11.534535 10.415733 43 H 11.065141 12.224329 12.325074 11.274979 10.012226 44 H 7.095275 8.254007 8.567306 7.791107 6.554739 45 H 5.426179 6.526805 6.825711 6.107295 4.917462 46 H 6.440691 7.428283 7.307526 6.150621 4.920047 47 H 6.779491 7.936287 8.091811 7.127128 5.814770 48 H 7.831952 8.934990 8.935007 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435979 7.197649 7.207269 33 H 3.174601 3.708362 4.122246 4.110020 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340726 9.143869 10.514493 11.166442 10.527542 38 H 10.055674 10.629302 12.014888 12.850673 12.390310 39 H 8.144527 8.173833 9.455334 10.592921 10.578238 40 H 5.893341 6.117174 7.455025 8.467681 8.313685 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761240 8.544459 5.215893 5.207856 37 H 9.150465 8.404880 9.278498 5.631484 6.818170 38 H 11.044730 9.156561 10.911045 7.022250 8.942663 39 H 9.441057 7.424382 9.518308 5.019087 8.084062 40 H 7.126741 6.495502 7.597819 2.752042 5.630494 41 H 3.369655 5.280525 4.270748 3.172618 4.523839 42 H 3.390749 7.978826 4.877101 6.933497 6.066688 43 H 2.136509 7.995355 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270678 2.645813 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887414 5.749555 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804048 10.085860 7.324199 5.425710 42 H 11.096142 12.249490 13.922015 11.567482 9.485510 43 H 9.734763 11.177399 13.144234 11.543553 9.235673 44 H 6.030596 7.107250 9.061291 8.306224 6.113449 45 H 4.832624 5.528794 7.345092 6.678495 4.606651 46 H 5.807054 6.876299 8.453197 6.377323 4.041519 47 H 5.372199 6.965002 8.864989 7.545811 5.158473 48 H 6.702992 8.111928 9.924022 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661588064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000016 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1332 709. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000751 0.000000263 2 9 0.000000299 0.000001110 0.000000679 3 9 -0.000000465 0.000000340 -0.000000119 4 8 -0.000000173 -0.000000033 -0.000000114 5 7 0.000000736 0.000000051 0.000000251 6 7 0.000000874 -0.000000725 0.000000227 7 7 0.000000838 -0.000000490 0.000000332 8 7 -0.000000241 0.000000050 -0.000000024 9 7 -0.000000387 -0.000002076 -0.000001130 10 6 0.000000947 -0.000000837 0.000000292 11 6 0.000000999 -0.000000094 0.000000407 12 6 0.000000420 0.000000110 0.000000401 13 6 0.000000070 0.000000339 0.000000122 14 6 -0.000000206 0.000000675 0.000000188 15 6 -0.000000615 0.000000796 -0.000000027 16 6 -0.000000104 0.000000485 0.000000070 17 6 0.000000036 0.000000272 0.000000107 18 6 -0.000000118 -0.000000071 -0.000000065 19 6 -0.000000396 -0.000001714 -0.000001004 20 6 -0.000000213 -0.000000474 -0.000000289 21 6 -0.000000003 -0.000000632 -0.000000330 22 6 -0.000000049 -0.000001052 -0.000000532 23 6 -0.000000359 -0.000001267 -0.000000766 24 6 -0.000000468 -0.000001153 -0.000000772 25 6 -0.000000390 -0.000000772 -0.000000524 26 6 -0.000000023 0.000000536 0.000000244 27 6 -0.000000233 0.000000358 0.000000013 28 6 -0.000000241 0.000000500 0.000000114 29 6 -0.000000136 0.000000914 0.000000322 30 6 0.000000081 0.000001107 0.000000490 31 6 0.000000157 0.000000892 0.000000514 32 1 0.000001052 -0.000001139 0.000000113 33 1 0.000000960 0.000000149 0.000000689 34 1 -0.000000163 -0.000000146 -0.000000163 35 1 -0.000000049 0.000000929 0.000000397 36 1 0.000000041 0.000000279 0.000000161 37 1 0.000000129 -0.000000430 -0.000000125 38 1 0.000000036 -0.000001163 -0.000000512 39 1 -0.000000635 -0.000001348 -0.000000951 40 1 -0.000000532 -0.000000613 -0.000000592 41 1 -0.000000334 0.000000047 -0.000000192 42 1 -0.000000160 0.000001040 0.000000364 43 1 0.000000195 0.000001392 0.000000732 44 1 0.000000651 0.000000469 0.000000565 45 1 0.000000535 0.000000053 0.000000370 46 1 -0.000000821 0.000000540 -0.000000242 47 1 -0.000000806 0.000001046 -0.000000003 48 1 -0.000000695 0.000001002 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000032 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.36D-11 DEPred=-9.79D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.05924202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.985804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584264 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362916 10.063668 22 6 0 0.820039 5.787062 10.912858 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265905 5.345654 9.012282 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084723 33 1 0 0.801771 12.632180 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960874 37 1 0 -1.020647 6.776325 10.485672 38 1 0 0.630865 5.739805 11.979829 39 1 0 3.190854 4.948615 8.607837 40 1 0 1.513976 5.969756 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141445 9.011229 10.179126 10 C 7.218944 5.844668 6.183121 4.074175 2.083204 11 C 6.596113 4.018617 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152390 25 C 4.981851 7.997036 8.962269 4.468942 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823279 4.796611 3.125399 33 H 6.776998 3.412359 5.102631 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746273 11.360537 6.574106 7.303897 38 H 6.770110 10.822116 12.673207 7.979468 8.812672 39 H 7.122447 9.755117 9.735510 5.795000 7.480528 40 H 4.926400 7.377035 7.952433 3.622007 5.632867 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150750 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471317 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194539 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172180 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643490 7.883095 2.462904 5.393121 6.869692 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280692 9.532486 4.877856 3.510305 8.355120 23 C 7.207161 9.422979 5.089862 2.592214 8.191114 24 C 6.385521 8.562501 4.252122 3.510837 7.373238 25 C 5.552420 7.755026 2.871221 4.833496 6.672528 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922181 9.124999 4.073551 5.635899 8.125577 38 H 8.110475 10.341296 5.835948 3.493214 9.152382 39 H 6.645953 8.713726 4.891962 3.494513 7.515589 40 H 5.142937 7.242550 2.525498 5.647372 6.241399 41 H 4.189002 4.576930 4.923688 10.699243 4.595898 42 H 7.123759 6.257275 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546422 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400321 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269068 7.492007 7.594890 7.344593 7.885183 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393232 6.839693 6.597876 6.599031 6.872929 25 C 7.414735 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625746 6.564937 6.820663 6.312886 7.046769 38 H 10.104151 8.352759 8.556440 8.275302 8.863557 39 H 8.646145 7.296859 6.939007 7.074724 7.214808 40 H 6.869363 5.155167 4.627044 4.613646 4.791240 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928447 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922401 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988518 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133988 7.370536 6.859981 33 H 9.105769 10.072958 10.137840 9.239494 8.180895 34 H 5.103122 5.998757 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567306 7.791125 6.554756 45 H 5.426156 6.526788 6.825712 6.107315 4.917484 46 H 6.440692 7.428282 7.307518 6.150607 4.920033 47 H 6.779499 7.936291 8.091805 7.127112 5.814753 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708386 4.122270 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173856 9.455357 10.592943 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544441 5.215892 5.207856 37 H 9.150443 8.404846 9.278450 5.631467 6.818163 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441077 7.424483 9.518372 5.019108 8.084068 40 H 7.126763 6.495595 7.597883 2.752075 5.630500 41 H 3.369655 5.280515 4.270775 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324223 5.425739 42 H 11.096140 12.249471 13.922002 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030579 7.107208 9.061263 8.306254 6.113484 45 H 4.832614 5.528752 7.345065 6.678527 4.606691 46 H 5.807059 6.876305 8.453199 6.377304 4.041496 47 H 5.372208 6.965018 8.864999 7.545787 5.158444 48 H 6.702996 8.111931 9.924023 8.087203 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658715545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000015 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2457 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2799 368. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000073 0.000000705 0.000000382 2 9 0.000000336 0.000001104 0.000000667 3 9 -0.000000447 0.000000328 -0.000000123 4 8 -0.000000127 -0.000000063 -0.000000107 5 7 0.000000666 -0.000000343 0.000000428 6 7 0.000000650 -0.000000475 0.000000166 7 7 0.000001253 -0.000000558 0.000000458 8 7 -0.000000125 0.000000063 -0.000000150 9 7 -0.000000424 -0.000002058 -0.000001163 10 6 0.000000962 -0.000000720 0.000000113 11 6 0.000000853 -0.000000135 0.000000544 12 6 0.000000575 0.000000238 0.000000342 13 6 -0.000000006 0.000000309 0.000000199 14 6 -0.000000165 0.000000632 0.000000178 15 6 -0.000000689 0.000000847 -0.000000013 16 6 -0.000000232 0.000000451 0.000000150 17 6 -0.000000084 0.000000298 0.000000096 18 6 -0.000000158 -0.000000035 -0.000000085 19 6 -0.000000359 -0.000001707 -0.000000969 20 6 -0.000000168 -0.000000476 -0.000000373 21 6 -0.000000062 -0.000000653 -0.000000279 22 6 -0.000000132 -0.000001043 -0.000000505 23 6 -0.000000240 -0.000001343 -0.000000732 24 6 -0.000000449 -0.000001135 -0.000000765 25 6 -0.000000412 -0.000000698 -0.000000588 26 6 -0.000000013 0.000000522 0.000000191 27 6 -0.000000208 0.000000321 0.000000028 28 6 -0.000000295 0.000000557 0.000000036 29 6 -0.000000096 0.000000887 0.000000334 30 6 0.000000070 0.000001088 0.000000576 31 6 0.000000078 0.000000935 0.000000430 32 1 0.000001009 -0.000001155 0.000000092 33 1 0.000000895 0.000000228 0.000000580 34 1 -0.000000177 -0.000000133 -0.000000157 35 1 -0.000000018 0.000000956 0.000000396 36 1 0.000000008 0.000000295 0.000000123 37 1 0.000000139 -0.000000476 -0.000000118 38 1 0.000000017 -0.000001179 -0.000000495 39 1 -0.000000611 -0.000001328 -0.000000962 40 1 -0.000000505 -0.000000611 -0.000000560 41 1 -0.000000346 0.000000045 -0.000000164 42 1 -0.000000160 0.000001042 0.000000366 43 1 0.000000200 0.000001393 0.000000727 44 1 0.000000652 0.000000466 0.000000617 45 1 0.000000539 0.000000050 0.000000316 46 1 -0.000000787 0.000000538 -0.000000228 47 1 -0.000000787 0.000001039 -0.000000016 48 1 -0.000000693 0.000000986 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000028 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= 4.55D-12 DEPred=-8.99D-12 R=-5.06D-01 Trust test=-5.06D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.44978256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 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2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54388 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00001 -0.00001 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00001 -0.00001 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00000 -0.00000 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00000 -0.00000 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00000 -0.00000 -1.13853 D37 0.97598 -0.00000 0.00000 -0.00000 -0.00000 0.97598 D38 3.09014 -0.00000 0.00000 -0.00000 -0.00000 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 -0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07153 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05346 0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 -0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76927 0.00000 0.00000 0.00001 0.00001 -1.76927 D66 1.34383 0.00000 0.00000 0.00001 0.00001 1.34384 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86928 0.00000 0.00000 0.00002 0.00002 2.86930 D74 -0.27340 0.00000 0.00000 0.00002 0.00002 -0.27338 D75 -0.28806 0.00000 0.00000 0.00002 0.00002 -0.28804 D76 2.85244 0.00000 0.00000 0.00002 0.00002 2.85247 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.130644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979470 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083780 8.428250 4.480558 5 7 0 1.110903 11.214541 5.090712 6 7 0 2.125526 10.941217 5.939059 7 7 0 2.681281 12.651149 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199794 11.972321 10 6 0 3.039743 11.827497 5.584274 11 6 0 1.459767 12.231653 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277660 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681844 11.262193 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362890 10.063664 22 6 0 0.820028 5.787039 10.912855 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265922 5.345691 9.012286 25 6 0 1.325496 5.920949 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785696 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997287 11.884481 6.084739 33 1 0 0.801801 12.632162 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070017 8.960871 37 1 0 -1.020673 6.776273 10.485666 38 1 0 0.630843 5.739761 11.979822 39 1 0 3.190882 4.948678 8.607843 40 1 0 1.514001 5.969810 7.105385 41 1 0 1.960989 8.672033 2.421735 42 1 0 0.462294 10.806137 -0.986513 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087868 4.836171 45 1 0 -0.251744 10.115178 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265125 6.519465 3.637550 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884226 5.610093 2.852445 0.000000 6 N 5.938702 5.186195 6.195531 3.086659 1.350503 7 N 7.633027 5.326151 5.677847 4.515763 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699489 13.141440 9.011226 10.179110 10 C 7.218946 5.844676 6.183131 4.074170 2.083204 11 C 6.596124 4.018626 5.280932 3.827117 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179390 20 C 3.982864 7.642704 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054133 22 C 6.073827 9.959784 11.624421 6.958448 7.964906 23 C 6.764675 10.225736 11.204116 6.763244 8.012183 24 C 6.297186 9.316361 9.898624 5.606799 7.152358 25 C 4.981853 7.997027 8.962258 4.468929 6.128798 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683678 29 C 7.844068 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919652 6.823295 4.796608 3.125399 33 H 6.777014 3.412369 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040882 6.851080 37 H 4.423457 8.746291 11.360551 6.574122 7.303929 38 H 6.770109 10.822128 12.673217 7.979479 8.812691 39 H 7.122449 9.755101 9.735491 5.794980 7.480480 40 H 4.926403 7.377019 7.952413 3.621980 5.632815 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497298 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463534 4.388896 6.572886 3.945793 5.962632 48 H 4.611345 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445853 0.000000 9 N 9.194516 11.289936 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975814 0.000000 11 C 2.203544 1.322387 5.676592 11.356842 2.087248 12 C 2.434926 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364937 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044450 2.306737 7.760532 7.354308 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261212 10.413672 6.486659 1.163213 9.127023 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555425 8.807143 3.732661 4.832392 7.736367 22 C 7.280694 9.532489 4.877858 3.510305 8.355120 23 C 7.207141 9.422955 5.089863 2.592214 8.191087 24 C 6.385479 8.562451 4.252120 3.510837 7.373186 25 C 5.552379 7.754980 2.871219 4.833496 6.672480 26 C 4.023522 4.382583 4.427012 11.345337 4.659435 27 C 4.397579 4.502674 5.181883 11.508990 4.787742 28 C 5.483276 5.080318 6.531367 12.821913 5.635122 29 C 6.175888 5.530413 7.208054 13.915185 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571947 5.434540 32 H 2.101061 2.151171 6.370654 9.683563 1.081944 33 H 3.232408 2.149318 6.169878 12.299697 3.147119 34 H 3.262191 5.057382 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932599 3.350793 7.717427 8.207882 37 H 6.922208 9.125033 4.073556 5.635898 8.125607 38 H 8.110489 10.341314 5.835951 3.493214 9.152396 39 H 6.645895 8.713654 4.891959 3.494514 7.515515 40 H 5.142875 7.242480 2.525493 5.647372 6.241327 41 H 4.189014 4.576920 4.923686 10.699238 4.595902 42 H 7.123773 6.257280 8.281066 14.916150 7.131736 43 H 6.713189 6.094335 7.452677 14.704719 6.975833 44 H 3.262785 3.955135 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767062 9.223661 3.752609 46 H 5.647846 6.985375 2.990123 9.638216 6.683623 47 H 6.642789 7.932571 3.470416 10.546429 7.752841 48 H 6.086692 6.954838 4.179220 11.326925 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789572 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394366 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369019 5.282776 4.933532 5.478279 21 C 8.386927 6.411908 6.528315 6.146297 6.769051 22 C 9.269075 7.492018 7.594897 7.344595 7.885184 23 C 9.275475 7.683387 7.628970 7.543356 7.934263 24 C 8.393193 6.839675 6.597865 6.599029 6.872938 25 C 7.414698 5.641185 5.342656 5.237058 5.562505 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065771 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747489 5.877008 4.951738 5.671655 37 H 8.625782 6.564967 6.820681 6.312892 7.046765 38 H 10.104172 8.352778 8.556452 8.275306 8.863555 39 H 8.646086 7.296830 6.938989 7.074721 7.214820 40 H 6.869304 5.155133 4.627022 4.613642 4.791254 41 H 4.047375 3.828738 2.726233 3.862668 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777550 7.956502 7.074028 8.928410 7.173691 33 H 5.731542 7.623350 7.225605 11.307119 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008904 9.885333 6.130770 45 H 2.556636 3.927247 3.540248 8.132812 4.485815 46 H 2.766988 4.796137 4.187585 8.573781 5.083940 47 H 2.690421 4.482093 4.395358 9.435868 5.582051 48 H 3.436362 5.706847 5.403191 10.241514 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922390 6.712240 27 C 8.698119 9.605305 9.359044 8.136729 7.052732 28 C 10.081368 10.988523 10.717452 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377563 30 C 10.332327 11.439318 11.457319 10.361676 9.131641 31 C 8.978979 10.109975 10.189789 9.146828 7.884955 32 H 7.949488 8.401456 8.133955 7.370477 6.859927 33 H 9.105786 10.072968 10.137826 9.239460 8.180863 34 H 5.103129 5.998762 5.846267 4.729818 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388701 6.406030 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065139 12.224328 12.325074 11.274981 10.012228 44 H 7.095271 8.254003 8.567306 7.791110 6.554742 45 H 5.426175 6.526802 6.825711 6.107298 4.917466 46 H 6.440692 7.428283 7.307525 6.150619 4.920045 47 H 6.779493 7.936288 8.091810 7.127125 5.814767 48 H 7.831952 8.934990 8.935005 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207267 33 H 3.174603 3.708366 4.122249 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340722 9.143866 10.514490 11.166438 10.527538 38 H 10.055671 10.629300 12.014886 12.850670 12.390307 39 H 8.144531 8.173837 9.455338 10.592925 10.578242 40 H 5.893345 6.117178 7.455030 8.467685 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544456 5.215892 5.207856 37 H 9.150461 8.404872 9.278489 5.631481 6.818169 38 H 11.044728 9.156556 10.911039 7.022248 8.942662 39 H 9.441060 7.424400 9.518319 5.019091 8.084063 40 H 7.126745 6.495519 7.597830 2.752048 5.630495 41 H 3.369655 5.280523 4.270752 3.172618 4.523839 42 H 3.390749 7.978823 4.877103 6.933497 6.066688 43 H 2.136509 7.995352 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673731 3.644924 2.556438 45 H 4.109456 4.603098 3.785197 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085858 7.324203 5.425715 42 H 11.096141 12.249486 13.922012 11.567485 9.485514 43 H 9.734762 11.177395 13.144231 11.543556 9.235676 44 H 6.030593 7.107242 9.061286 8.306229 6.113456 45 H 4.832621 5.528786 7.345086 6.678501 4.606658 46 H 5.807056 6.876300 8.453198 6.377320 4.041515 47 H 5.372201 6.965005 8.864991 7.545807 5.158467 48 H 6.702993 8.111929 9.924022 8.087214 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661310208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1398 613. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000048 0.000000751 0.000000277 2 9 0.000000304 0.000001108 0.000000679 3 9 -0.000000464 0.000000338 -0.000000119 4 8 -0.000000170 -0.000000036 -0.000000111 5 7 0.000000762 0.000000017 0.000000276 6 7 0.000000840 -0.000000698 0.000000212 7 7 0.000000874 -0.000000488 0.000000332 8 7 -0.000000229 0.000000052 -0.000000029 9 7 -0.000000394 -0.000002072 -0.000001136 10 6 0.000000946 -0.000000851 0.000000296 11 6 0.000000952 -0.000000106 0.000000412 12 6 0.000000444 0.000000134 0.000000397 13 6 0.000000070 0.000000335 0.000000137 14 6 -0.000000204 0.000000669 0.000000184 15 6 -0.000000622 0.000000799 -0.000000028 16 6 -0.000000095 0.000000475 0.000000099 17 6 0.000000021 0.000000276 0.000000107 18 6 -0.000000118 -0.000000061 -0.000000099 19 6 -0.000000394 -0.000001713 -0.000001002 20 6 -0.000000208 -0.000000474 -0.000000296 21 6 -0.000000013 -0.000000635 -0.000000318 22 6 -0.000000050 -0.000001057 -0.000000531 23 6 -0.000000348 -0.000001274 -0.000000764 24 6 -0.000000467 -0.000001150 -0.000000763 25 6 -0.000000384 -0.000000767 -0.000000534 26 6 -0.000000026 0.000000535 0.000000239 27 6 -0.000000230 0.000000353 0.000000014 28 6 -0.000000245 0.000000506 0.000000105 29 6 -0.000000136 0.000000913 0.000000325 30 6 0.000000082 0.000001104 0.000000498 31 6 0.000000150 0.000000896 0.000000503 32 1 0.000001057 -0.000001139 0.000000115 33 1 0.000000953 0.000000159 0.000000674 34 1 -0.000000168 -0.000000141 -0.000000166 35 1 -0.000000047 0.000000933 0.000000396 36 1 0.000000037 0.000000280 0.000000158 37 1 0.000000128 -0.000000435 -0.000000125 38 1 0.000000033 -0.000001165 -0.000000511 39 1 -0.000000633 -0.000001344 -0.000000951 40 1 -0.000000531 -0.000000611 -0.000000586 41 1 -0.000000335 0.000000046 -0.000000189 42 1 -0.000000160 0.000001039 0.000000365 43 1 0.000000196 0.000001391 0.000000733 44 1 0.000000650 0.000000467 0.000000570 45 1 0.000000537 0.000000055 0.000000360 46 1 -0.000000817 0.000000540 -0.000000240 47 1 -0.000000805 0.000001045 -0.000000004 48 1 -0.000000696 0.000001000 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000026 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 4.55D-12 DEPred=-6.13D-12 R=-7.42D-01 Trust test=-7.42D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.18067335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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-0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.022374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979475 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110898 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939049 7 7 0 2.681261 12.651170 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199777 11.972321 10 6 0 3.039735 11.827513 5.584265 11 6 0 1.459749 12.231667 4.281612 12 6 0 -0.109700 10.439040 5.114164 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379677 15 6 0 -1.369737 7.119386 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110566 6.362914 10.063667 22 6 0 0.820038 5.787059 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265906 5.345657 9.012283 25 6 0 1.325483 5.920919 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884500 6.084725 33 1 0 0.801774 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733839 7.070024 8.960874 37 1 0 -1.020650 6.776320 10.485672 38 1 0 0.630863 5.739801 11.979828 39 1 0 3.190856 4.948621 8.607837 40 1 0 1.513978 5.969761 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357050 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115176 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637549 48 1 0 -1.371465 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852448 0.000000 6 N 5.938702 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326142 5.677851 4.515773 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218944 5.844669 6.183122 4.074174 2.083204 11 C 6.596113 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268614 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734462 10.829022 6.071506 7.054121 22 C 6.073827 9.959778 11.624417 6.958442 7.964900 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316369 9.898634 5.606810 7.152388 25 C 4.981851 7.997035 8.962268 4.468941 6.128828 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006677 6.919644 6.823280 4.796611 3.125399 33 H 6.776999 3.412360 5.102628 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423458 8.746274 11.360539 6.574107 7.303900 38 H 6.770110 10.822117 12.673208 7.979469 8.812674 39 H 7.122447 9.755115 9.735508 5.794998 7.480524 40 H 4.926400 7.377034 7.952431 3.622005 5.632863 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467520 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194537 11.289966 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975844 0.000000 11 C 2.203544 1.322386 5.676599 11.356863 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044447 2.306737 7.760531 7.354310 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261232 10.413699 6.486658 1.163213 9.127051 20 C 5.643489 7.883094 2.462904 5.393121 6.869691 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207159 9.422978 5.089862 2.592214 8.191112 24 C 6.385517 8.562496 4.252122 3.510837 7.373234 25 C 5.552417 7.755022 2.871221 4.833496 6.672524 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502678 5.181884 11.508994 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915189 6.306046 30 C 5.916244 5.428595 6.690524 13.790192 6.208606 31 C 4.909032 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683600 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262194 5.057394 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908766 8.932594 3.350793 7.717424 8.207883 37 H 6.922184 9.125002 4.073551 5.635899 8.125580 38 H 8.110476 10.341298 5.835948 3.493214 9.152384 39 H 6.645948 8.713720 4.891962 3.494513 7.515582 40 H 5.142932 7.242543 2.525497 5.647372 6.241392 41 H 4.189003 4.576929 4.923688 10.699242 4.595899 42 H 7.123761 6.257276 8.281066 14.916153 7.131724 43 H 6.713180 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985383 2.990119 9.638208 6.683626 47 H 6.642788 7.932574 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394385 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269069 7.492008 7.594891 7.344593 7.885183 23 C 9.275490 7.683390 7.628972 7.543355 7.934258 24 C 8.393228 6.839692 6.597875 6.599030 6.872930 25 C 7.414731 5.641203 5.342667 5.237060 5.562497 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874301 5.925441 34 H 4.414304 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877005 4.951738 5.671658 37 H 8.625749 6.564940 6.820665 6.312887 7.046768 38 H 10.104154 8.352761 8.556442 8.275303 8.863556 39 H 8.646140 7.296857 6.939005 7.074724 7.214809 40 H 6.869358 5.155164 4.627042 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179014 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756127 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956507 7.074040 8.928444 7.173709 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829008 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132815 4.485814 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395358 9.435861 5.582049 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036390 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052743 28 C 10.081361 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518371 9.377573 30 C 10.332320 11.439313 11.457321 10.361685 9.131649 31 C 8.978971 10.109969 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133986 7.370531 6.859977 33 H 9.105771 10.072959 10.137839 9.239492 8.180892 34 H 5.103123 5.998757 5.846269 4.729828 3.535633 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291965 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388712 6.406041 42 H 11.923795 12.919526 12.745443 11.534546 10.415744 43 H 11.065131 12.224322 12.325075 11.274989 10.012236 44 H 7.095254 8.253990 8.567306 7.791123 6.554755 45 H 5.426158 6.526789 6.825712 6.107313 4.917482 46 H 6.440692 7.428282 7.307518 6.150608 4.920034 47 H 6.779498 7.936291 8.091805 7.127113 5.814754 48 H 7.831952 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435964 7.197632 7.207254 33 H 3.174613 3.708384 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340707 9.143852 10.514476 11.166424 10.527523 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173854 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041098 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761244 8.544442 5.215892 5.207856 37 H 9.150445 8.404848 9.278454 5.631468 6.818163 38 H 11.044717 9.156547 10.911019 7.022240 8.942659 39 H 9.441075 7.424476 9.518367 5.019107 8.084067 40 H 7.126762 6.495589 7.597879 2.752072 5.630500 41 H 3.369655 5.280516 4.270773 3.172618 4.523839 42 H 3.390749 7.978806 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246881 7.426933 6.270691 2.645808 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804032 10.085849 7.324221 5.425737 42 H 11.096140 12.249472 13.922003 11.567501 9.485530 43 H 9.734759 11.177380 13.144220 11.543570 9.235691 44 H 6.030580 7.107211 9.061266 8.306252 6.113481 45 H 4.832614 5.528755 7.345067 6.678525 4.606688 46 H 5.807058 6.876304 8.453198 6.377305 4.041497 47 H 5.372207 6.965017 8.864998 7.545789 5.158446 48 H 6.702996 8.111930 9.924022 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658997650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2379 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3528 3450. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000049 0.000000713 0.000000355 2 9 0.000000332 0.000001106 0.000000669 3 9 -0.000000450 0.000000330 -0.000000123 4 8 -0.000000143 -0.000000057 -0.000000108 5 7 0.000000714 -0.000000262 0.000000396 6 7 0.000000661 -0.000000489 0.000000158 7 7 0.000001175 -0.000000504 0.000000371 8 7 -0.000000158 0.000000065 -0.000000124 9 7 -0.000000381 -0.000002084 -0.000001124 10 6 0.000000950 -0.000000804 0.000000201 11 6 0.000000854 -0.000000160 0.000000544 12 6 0.000000559 0.000000220 0.000000355 13 6 0.000000010 0.000000323 0.000000186 14 6 -0.000000168 0.000000642 0.000000176 15 6 -0.000000675 0.000000836 -0.000000014 16 6 -0.000000202 0.000000448 0.000000142 17 6 -0.000000062 0.000000289 0.000000102 18 6 -0.000000146 -0.000000032 -0.000000104 19 6 -0.000000545 -0.000001597 -0.000001138 20 6 -0.000000184 -0.000000471 -0.000000371 21 6 -0.000000036 -0.000000670 -0.000000237 22 6 -0.000000010 -0.000001097 -0.000000549 23 6 -0.000000205 -0.000001360 -0.000000690 24 6 -0.000000468 -0.000001142 -0.000000641 25 6 -0.000000362 -0.000000731 -0.000000567 26 6 -0.000000015 0.000000521 0.000000204 27 6 -0.000000218 0.000000326 0.000000031 28 6 -0.000000283 0.000000544 0.000000048 29 6 -0.000000103 0.000000893 0.000000329 30 6 0.000000069 0.000001093 0.000000564 31 6 0.000000094 0.000000923 0.000000444 32 1 0.000001032 -0.000001142 0.000000097 33 1 0.000000919 0.000000212 0.000000602 34 1 -0.000000169 -0.000000136 -0.000000158 35 1 -0.000000025 0.000000953 0.000000396 36 1 0.000000007 0.000000290 0.000000137 37 1 0.000000119 -0.000000473 -0.000000122 38 1 0.000000003 -0.000001178 -0.000000524 39 1 -0.000000633 -0.000001306 -0.000000966 40 1 -0.000000509 -0.000000597 -0.000000574 41 1 -0.000000345 0.000000045 -0.000000170 42 1 -0.000000160 0.000001041 0.000000365 43 1 0.000000200 0.000001393 0.000000728 44 1 0.000000650 0.000000467 0.000000609 45 1 0.000000538 0.000000052 0.000000317 46 1 -0.000000795 0.000000540 -0.000000230 47 1 -0.000000792 0.000001040 -0.000000013 48 1 -0.000000693 0.000000989 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000033 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= -1.36D-12 DEPred=-5.02D-12 R= 2.72D-01 Trust test= 2.72D-01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.33809515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-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 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 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 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.033270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817170 2.790037 3 9 0 2.391329 9.345236 -0.041479 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110906 11.214541 5.090711 6 7 0 2.125527 10.941217 5.939060 7 7 0 2.681287 12.651144 4.565562 8 7 0 -0.489328 7.380106 6.492309 9 7 0 3.766285 4.199797 11.972322 10 6 0 3.039746 11.827494 5.584273 11 6 0 1.459773 12.231649 4.281604 12 6 0 -0.109697 10.439043 5.114163 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352529 8.344517 4.379679 15 6 0 -1.369749 7.119392 3.455923 16 6 0 -1.475309 7.895681 5.810244 17 6 0 -2.183649 7.277659 8.054298 18 6 0 -0.864030 7.030403 7.772167 19 6 0 2.981167 4.681846 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110584 6.362877 10.063663 22 6 0 0.820022 5.787027 10.912853 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265928 5.345705 9.012289 25 6 0 1.325502 5.920962 8.171947 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188354 9.284799 1.974628 28 6 0 1.303022 9.709453 0.659610 29 6 0 0.339171 10.493153 0.044164 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436118 2.099971 32 1 0 3.997290 11.884477 6.084739 33 1 0 0.801808 12.632158 3.523082 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979446 4.143990 36 1 0 -2.733845 7.070014 8.960871 37 1 0 -1.020685 6.776249 10.485665 38 1 0 0.630832 5.739739 11.979819 39 1 0 3.190894 4.948702 8.607847 40 1 0 1.514011 5.969833 7.105389 41 1 0 1.960986 8.672030 2.421734 42 1 0 0.462292 10.806135 -0.986515 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941702 11.087870 4.836171 45 1 0 -0.251743 10.115180 6.146550 46 1 0 -0.490048 6.497026 3.635560 47 1 0 -2.265127 6.519468 3.637553 48 1 0 -1.371479 7.427380 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447018 3.884226 5.610094 2.852444 0.000000 6 N 5.938704 5.186196 6.195534 3.086660 1.350503 7 N 7.633030 5.326151 5.677845 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179108 10 C 7.218949 5.844677 6.183133 4.074169 2.083204 11 C 6.596127 4.018627 5.280930 3.827114 1.345686 12 C 4.088703 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977105 5.927562 18 C 2.543225 6.358971 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242063 7.976604 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734475 10.829031 6.071518 7.054143 22 C 6.073826 9.959788 11.624424 6.958452 7.964914 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316358 9.898620 5.606795 7.152348 25 C 4.981853 7.997023 8.962254 4.468924 6.128788 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006679 6.919653 6.823298 4.796608 3.125399 33 H 6.777018 3.412369 5.102600 4.320776 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605957 6.040883 6.851084 37 H 4.423457 8.746299 11.360558 6.574130 7.303947 38 H 6.770108 10.822134 12.673222 7.979485 8.812704 39 H 7.122450 9.755095 9.735484 5.794972 7.480463 40 H 4.926405 7.377012 7.952405 3.621968 5.632796 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374190 2.555516 4.510069 5.769515 5.444168 44 H 4.150769 2.316429 6.159329 3.361936 2.072205 45 H 3.497301 3.846045 6.772765 2.721191 2.044554 46 H 4.208511 4.651707 5.471311 2.630699 5.189938 47 H 3.463531 4.388896 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445851 0.000000 9 N 9.194513 11.289933 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975810 0.000000 11 C 2.203544 1.322387 5.676591 11.356840 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473873 13 C 3.297991 4.422653 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038617 8.044454 2.306736 7.760532 7.354311 18 C 5.252828 7.378639 1.378670 6.862467 6.560368 19 C 8.261210 10.413669 6.486658 1.163213 9.127020 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555435 8.807154 3.732663 4.832392 7.736378 22 C 7.280703 9.532498 4.877859 3.510305 8.355129 23 C 7.207140 9.422953 5.089863 2.592214 8.191085 24 C 6.385468 8.562438 4.252119 3.510836 7.373173 25 C 5.552367 7.754967 2.871218 4.833495 6.672466 26 C 4.023524 4.382582 4.427012 11.345337 4.659436 27 C 4.397582 4.502673 5.181883 11.508990 4.787743 28 C 5.483279 5.080317 6.531367 12.821912 5.635124 29 C 6.175891 5.530413 7.208054 13.915185 6.306059 30 C 5.916256 5.428602 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370653 9.683559 1.081944 33 H 3.232408 2.149318 6.169877 12.299695 3.147119 34 H 3.262191 5.057379 1.907183 8.163211 4.410035 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908766 8.932604 3.350793 7.717427 8.207885 37 H 6.922227 9.125054 4.073558 5.635898 8.125627 38 H 8.110503 10.341330 5.835952 3.493214 9.152412 39 H 6.645875 8.713631 4.891958 3.494514 7.515492 40 H 5.142853 7.242456 2.525491 5.647371 6.241303 41 H 4.189017 4.576917 4.923686 10.699238 4.595903 42 H 7.123776 6.257280 8.281066 14.916149 7.131739 43 H 6.713191 6.094336 7.452678 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647847 6.985373 2.990124 9.638217 6.683623 47 H 6.642789 7.932570 3.470417 10.546430 7.752841 48 H 6.086694 6.954836 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392946 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969531 2.522579 1.504342 2.481249 17 C 7.214553 4.789575 4.817717 3.915581 4.672530 18 C 6.681097 4.387804 4.270114 3.670763 4.346681 19 C 10.394364 8.972014 8.927985 8.919926 9.263366 20 C 7.400313 5.369021 5.282777 4.933532 5.478280 21 C 8.386937 6.411917 6.528320 6.146299 6.769050 22 C 9.269083 7.492025 7.594901 7.344596 7.885183 23 C 9.275473 7.683387 7.628970 7.543356 7.934264 24 C 8.393182 6.839669 6.597861 6.599028 6.872941 25 C 7.414686 5.641178 5.342651 5.237057 5.562508 26 C 3.319246 2.518466 1.525002 2.538022 2.997928 27 C 3.752296 3.588020 2.534615 3.622773 3.664302 28 C 4.416433 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093404 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601516 4.874299 5.925432 34 H 4.414290 2.665912 1.923667 2.470373 3.065771 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131694 5.747492 5.877009 4.951738 5.671653 37 H 8.625801 6.564982 6.820689 6.312895 7.046762 38 H 10.104186 8.352789 8.556458 8.275308 8.863553 39 H 8.646067 7.296819 6.938982 7.074719 7.214823 40 H 6.869283 5.155119 4.627013 4.613640 4.791259 41 H 4.047372 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091393 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270265 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745243 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616153 11.491680 7.770011 32 H 6.777550 7.956504 7.074029 8.928406 7.173690 33 H 5.731543 7.623354 7.225606 11.307117 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829013 2.741430 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675481 3.408060 39 H 6.187464 5.883551 4.634032 2.675958 3.408617 40 H 3.784485 4.035286 2.687840 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787499 8.671945 13.627232 9.876279 44 H 3.379886 5.139698 5.008907 9.885333 6.130771 45 H 2.556637 3.927250 3.540251 8.132812 4.485817 46 H 2.766988 4.796136 4.187585 8.573782 5.083941 47 H 2.690421 4.482090 4.395357 9.435868 5.582051 48 H 3.436362 5.706845 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036402 9.077348 9.031112 7.922387 6.712236 27 C 8.698123 9.605308 9.359044 8.136725 7.052728 28 C 10.081372 10.988527 10.717452 9.472947 8.413583 29 C 10.846741 11.853575 11.708558 10.518358 9.377560 30 C 10.332332 11.439322 11.457319 10.361673 9.131637 31 C 8.978984 10.109979 10.189790 9.146825 7.884952 32 H 7.949499 8.401465 8.133952 7.370462 6.859913 33 H 9.105796 10.072977 10.137825 9.239450 8.180852 34 H 5.103134 5.998765 5.846267 4.729814 3.535616 35 H 6.804424 8.074367 8.403189 7.546270 6.171284 36 H 2.932182 4.252795 5.275713 5.289009 4.291972 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247585 9.040141 8.662782 7.388697 6.406025 42 H 11.923806 12.919534 12.745441 11.534534 10.415732 43 H 11.065144 12.224331 12.325074 11.274977 10.012225 44 H 7.095279 8.254010 8.567306 7.791105 6.554736 45 H 5.426184 6.526809 6.825711 6.107292 4.917459 46 H 6.440690 7.428282 7.307526 6.150622 4.920049 47 H 6.779489 7.936285 8.091811 7.127129 5.814771 48 H 7.831951 8.934990 8.935006 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616178 6.435980 7.197650 7.207269 33 H 3.174599 3.708360 4.122244 4.110018 3.623806 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340730 9.143873 10.514497 11.166446 10.527545 38 H 10.055677 10.629305 12.014891 12.850676 12.390313 39 H 8.144524 8.173830 9.455331 10.592918 10.578235 40 H 5.893336 6.117169 7.455022 8.467678 8.313682 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731920 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434950 5.041089 4.991170 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860999 8.761242 8.544461 5.215893 5.207856 37 H 9.150469 8.404892 9.278507 5.631488 6.818172 38 H 11.044733 9.156573 10.911053 7.022253 8.942664 39 H 9.441054 7.424374 9.518301 5.019084 8.084061 40 H 7.126738 6.495492 7.597811 2.752036 5.630493 41 H 3.369655 5.280526 4.270746 3.172618 4.523839 42 H 3.390749 7.978826 4.877099 6.933497 6.066688 43 H 2.136509 7.995354 4.120215 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270676 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874001 2.512153 48 H 3.062201 7.887414 5.749553 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312188 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764189 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804051 10.085863 7.324195 5.425705 42 H 11.096142 12.249494 13.922018 11.567478 9.485507 43 H 9.734763 11.177403 13.144237 11.543550 9.235670 44 H 6.030597 7.107257 9.061296 8.306219 6.113443 45 H 4.832625 5.528802 7.345097 6.678490 4.606644 46 H 5.807054 6.876298 8.453196 6.377325 4.041522 47 H 5.372198 6.964999 8.864986 7.545813 5.158476 48 H 6.702991 8.111927 9.924021 8.087217 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494508 6.390535 6.054297 4.766687 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661535883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2396 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000050 0.000000746 0.000000279 2 9 0.000000293 0.000001112 0.000000684 3 9 -0.000000468 0.000000343 -0.000000117 4 8 -0.000000154 -0.000000041 -0.000000114 5 7 0.000000652 -0.000000059 0.000000291 6 7 0.000000888 -0.000000687 0.000000194 7 7 0.000000940 -0.000000533 0.000000437 8 7 -0.000000252 0.000000075 -0.000000086 9 7 -0.000000432 -0.000002044 -0.000001172 10 6 0.000000956 -0.000000765 0.000000227 11 6 0.000001030 -0.000000081 0.000000425 12 6 0.000000413 0.000000117 0.000000409 13 6 0.000000056 0.000000345 0.000000125 14 6 -0.000000214 0.000000696 0.000000203 15 6 -0.000000609 0.000000791 -0.000000026 16 6 -0.000000030 0.000000450 0.000000099 17 6 -0.000000017 0.000000271 0.000000126 18 6 -0.000000140 -0.000000053 -0.000000092 19 6 -0.000000250 -0.000001809 -0.000000870 20 6 -0.000000196 -0.000000491 -0.000000249 21 6 -0.000000048 -0.000000612 -0.000000346 22 6 -0.000000124 -0.000001024 -0.000000509 23 6 -0.000000372 -0.000001260 -0.000000772 24 6 -0.000000454 -0.000001146 -0.000000861 25 6 -0.000000402 -0.000000757 -0.000000565 26 6 -0.000000041 0.000000543 0.000000248 27 6 -0.000000223 0.000000358 0.000000001 28 6 -0.000000237 0.000000498 0.000000117 29 6 -0.000000146 0.000000919 0.000000327 30 6 0.000000093 0.000001103 0.000000476 31 6 0.000000163 0.000000890 0.000000515 32 1 0.000001019 -0.000001144 0.000000096 33 1 0.000000913 0.000000167 0.000000641 34 1 -0.000000168 -0.000000148 -0.000000159 35 1 -0.000000051 0.000000926 0.000000393 36 1 0.000000059 0.000000284 0.000000150 37 1 0.000000145 -0.000000429 -0.000000131 38 1 0.000000041 -0.000001164 -0.000000487 39 1 -0.000000616 -0.000001359 -0.000000952 40 1 -0.000000539 -0.000000612 -0.000000583 41 1 -0.000000327 0.000000045 -0.000000193 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000195 0.000001390 0.000000736 44 1 0.000000649 0.000000474 0.000000554 45 1 0.000000541 0.000000052 0.000000367 46 1 -0.000000822 0.000000538 -0.000000243 47 1 -0.000000808 0.000001047 -0.000000002 48 1 -0.000000696 0.000001004 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000032 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.18D-12 DEPred=-1.03D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.27288394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 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0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.023282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110898 11.214546 5.090710 6 7 0 2.125528 10.941222 5.939049 7 7 0 2.681261 12.651170 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766276 4.199778 11.972321 10 6 0 3.039735 11.827512 5.584265 11 6 0 1.459749 12.231667 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053192 9.196321 4.182570 14 6 0 -1.352524 8.344511 4.379677 15 6 0 -1.369737 7.119386 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981161 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110566 6.362914 10.063667 22 6 0 0.820038 5.787059 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265907 5.345657 9.012283 25 6 0 1.325484 5.920919 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974631 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891912 10.436115 2.099971 32 1 0 3.997282 11.884499 6.084725 33 1 0 0.801774 12.632178 3.523100 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143985 36 1 0 -2.733840 7.070024 8.960873 37 1 0 -1.020650 6.776320 10.485672 38 1 0 0.630863 5.739801 11.979828 39 1 0 3.190857 4.948622 8.607837 40 1 0 1.513978 5.969762 7.105379 41 1 0 1.960995 8.672037 2.421738 42 1 0 0.462298 10.806139 -0.986512 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115176 6.146552 46 1 0 -0.490036 6.497021 3.635562 47 1 0 -2.265116 6.519460 3.637548 48 1 0 -1.371465 7.427373 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610091 2.852448 0.000000 6 N 5.938703 5.186190 6.195517 3.086656 1.350503 7 N 7.633019 5.326142 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179125 10 C 7.218945 5.844669 6.183122 4.074174 2.083204 11 C 6.596114 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582969 12.242066 7.976606 9.179403 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734462 10.829022 6.071506 7.054121 22 C 6.073827 9.959778 11.624417 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316369 9.898634 5.606810 7.152387 25 C 4.981851 7.997035 8.962268 4.468941 6.128827 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715034 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823281 4.796611 3.125399 33 H 6.776999 3.412360 5.102628 4.320794 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851076 37 H 4.423459 8.746275 11.360539 6.574107 7.303900 38 H 6.770110 10.822117 12.673208 7.979469 8.812674 39 H 7.122447 9.755115 9.735508 5.794998 7.480523 40 H 4.926400 7.377033 7.952431 3.622005 5.632862 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962632 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194536 11.289965 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975843 0.000000 11 C 2.203544 1.322386 5.676599 11.356862 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743626 6.945685 3.172181 10.364931 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991326 17 C 6.038618 8.044448 2.306737 7.760531 7.354311 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261231 10.413698 6.486658 1.163213 9.127050 20 C 5.643488 7.883093 2.462904 5.393121 6.869691 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280692 9.532486 4.877857 3.510305 8.355120 23 C 7.207159 9.422977 5.089862 2.592214 8.191111 24 C 6.385516 8.562496 4.252122 3.510836 7.373233 25 C 5.552416 7.755021 2.871221 4.833495 6.672524 26 C 4.023514 4.382584 4.427012 11.345340 4.659429 27 C 4.397568 4.502679 5.181884 11.508993 4.787735 28 C 5.483263 5.080320 6.531368 12.821916 5.635112 29 C 6.175876 5.530410 7.208054 13.915188 6.306046 30 C 5.916244 5.428595 6.690524 13.790192 6.208606 31 C 4.909032 4.873725 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370667 9.683599 1.081944 33 H 3.232408 2.149318 6.169883 12.299714 3.147119 34 H 3.262194 5.057394 1.907185 8.163213 4.410045 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922184 9.125002 4.073551 5.635899 8.125580 38 H 8.110476 10.341298 5.835948 3.493214 9.152383 39 H 6.645947 8.713719 4.891962 3.494513 7.515581 40 H 5.142931 7.242543 2.525497 5.647372 6.241391 41 H 4.189003 4.576929 4.923688 10.699242 4.595899 42 H 7.123761 6.257276 8.281066 14.916153 7.131725 43 H 6.713180 6.094325 7.452677 14.704722 6.975821 44 H 3.262787 3.955133 4.085943 10.978862 4.118085 45 H 2.525237 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985383 2.990120 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086688 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681097 4.387800 4.270112 3.670762 4.346680 19 C 10.394384 8.972018 8.927987 8.919925 9.263361 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386914 6.411894 6.528307 6.146295 6.769052 22 C 9.269068 7.492008 7.594891 7.344593 7.885183 23 C 9.275490 7.683390 7.628971 7.543355 7.934258 24 C 8.393228 6.839691 6.597875 6.599030 6.872930 25 C 7.414731 5.641202 5.342666 5.237060 5.562498 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752307 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874301 5.925441 34 H 4.414304 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877006 4.951738 5.671658 37 H 8.625749 6.564940 6.820665 6.312887 7.046768 38 H 10.104153 8.352761 8.556441 8.275303 8.863557 39 H 8.646139 7.296856 6.939005 7.074724 7.214809 40 H 6.869357 5.155164 4.627042 4.613645 4.791241 41 H 4.047387 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247906 5.756127 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616151 11.491682 7.770010 32 H 6.777556 7.956508 7.074040 8.928444 7.173709 33 H 5.731540 7.623340 7.225603 11.307134 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829008 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897546 42 H 7.643361 10.059196 9.629629 13.924172 10.616586 43 H 6.521824 8.787495 8.671942 13.627234 9.876278 44 H 3.379879 5.139683 5.008898 9.885335 6.130766 45 H 2.556636 3.927241 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036390 9.077338 9.031114 7.922400 6.712250 27 C 8.698112 9.605299 9.359046 8.136739 7.052742 28 C 10.081362 10.988518 10.717454 9.472961 8.413597 29 C 10.846730 11.853566 11.708560 10.518371 9.377573 30 C 10.332320 11.439312 11.457321 10.361685 9.131649 31 C 8.978971 10.109969 10.189791 9.146837 7.884964 32 H 7.949485 8.401460 8.133985 7.370530 6.859976 33 H 9.105771 10.072959 10.137838 9.239491 8.180892 34 H 5.103123 5.998757 5.846268 4.729828 3.535632 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291965 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247576 9.040133 8.662785 7.388712 6.406041 42 H 11.923795 12.919526 12.745443 11.534546 10.415744 43 H 11.065131 12.224322 12.325075 11.274989 10.012236 44 H 7.095254 8.253990 8.567306 7.791123 6.554755 45 H 5.426158 6.526789 6.825712 6.107313 4.917482 46 H 6.440692 7.428282 7.307519 6.150608 4.920035 47 H 6.779498 7.936291 8.091805 7.127113 5.814755 48 H 7.831952 8.934989 8.935001 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627566 5.616166 6.435964 7.197632 7.207254 33 H 3.174613 3.708384 4.122268 4.110035 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340707 9.143852 10.514476 11.166424 10.527523 38 H 10.055661 10.629290 12.014876 12.850660 12.390297 39 H 8.144547 8.173854 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041098 4.991185 0.000000 35 H 2.835413 7.123698 4.775361 3.474570 0.000000 36 H 7.860995 8.761245 8.544443 5.215892 5.207856 37 H 9.150445 8.404848 9.278454 5.631468 6.818163 38 H 11.044717 9.156547 10.911018 7.022240 8.942659 39 H 9.441075 7.424474 9.518367 5.019106 8.084067 40 H 7.126761 6.495588 7.597878 2.752072 5.630500 41 H 3.369655 5.280516 4.270773 3.172618 4.523839 42 H 3.390749 7.978807 4.877116 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246881 7.426933 6.270691 2.645809 3.063032 47 H 4.426062 8.601741 6.839900 3.873999 2.512152 48 H 3.062204 7.887410 5.749563 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804032 10.085849 7.324221 5.425736 42 H 11.096140 12.249472 13.922003 11.567501 9.485530 43 H 9.734759 11.177380 13.144220 11.543570 9.235691 44 H 6.030581 7.107212 9.061266 8.306252 6.113481 45 H 4.832615 5.528755 7.345067 6.678524 4.606688 46 H 5.807058 6.876304 8.453199 6.377306 4.041498 47 H 5.372207 6.965017 8.864998 7.545789 5.158446 48 H 6.702996 8.111931 9.924023 8.087204 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658980969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2042 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3110 758. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000018 0.000000729 0.000000365 2 9 0.000000343 0.000001102 0.000000664 3 9 -0.000000439 0.000000325 -0.000000129 4 8 -0.000000157 -0.000000056 -0.000000099 5 7 0.000000887 -0.000000296 0.000000489 6 7 0.000000495 -0.000000424 0.000000034 7 7 0.000001282 -0.000000409 0.000000317 8 7 -0.000000195 0.000000054 -0.000000051 9 7 -0.000000444 -0.000002047 -0.000001181 10 6 0.000000946 -0.000000907 0.000000288 11 6 0.000000628 -0.000000279 0.000000565 12 6 0.000000639 0.000000311 0.000000356 13 6 0.000000007 0.000000324 0.000000192 14 6 -0.000000164 0.000000635 0.000000143 15 6 -0.000000686 0.000000841 -0.000000020 16 6 -0.000000125 0.000000415 0.000000201 17 6 -0.000000019 0.000000278 0.000000111 18 6 -0.000000086 -0.000000018 -0.000000206 19 6 -0.000000244 -0.000001777 -0.000000865 20 6 -0.000000191 -0.000000469 -0.000000382 21 6 -0.000000048 -0.000000656 -0.000000316 22 6 -0.000000192 -0.000001020 -0.000000485 23 6 -0.000000305 -0.000001300 -0.000000795 24 6 -0.000000453 -0.000001116 -0.000000838 25 6 -0.000000441 -0.000000687 -0.000000568 26 6 -0.000000014 0.000000516 0.000000190 27 6 -0.000000235 0.000000326 0.000000053 28 6 -0.000000286 0.000000548 0.000000046 29 6 -0.000000102 0.000000895 0.000000323 30 6 0.000000058 0.000001092 0.000000586 31 6 0.000000101 0.000000911 0.000000443 32 1 0.000001070 -0.000001130 0.000000107 33 1 0.000000934 0.000000234 0.000000589 34 1 -0.000000173 -0.000000128 -0.000000170 35 1 -0.000000027 0.000000959 0.000000394 36 1 -0.000000008 0.000000291 0.000000134 37 1 0.000000132 -0.000000490 -0.000000111 38 1 0.000000020 -0.000001197 -0.000000486 39 1 -0.000000594 -0.000001324 -0.000000951 40 1 -0.000000496 -0.000000605 -0.000000543 41 1 -0.000000349 0.000000046 -0.000000171 42 1 -0.000000159 0.000001042 0.000000361 43 1 0.000000200 0.000001394 0.000000725 44 1 0.000000651 0.000000449 0.000000622 45 1 0.000000534 0.000000054 0.000000288 46 1 -0.000000790 0.000000541 -0.000000227 47 1 -0.000000792 0.000001037 -0.000000014 48 1 -0.000000693 0.000000985 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 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 0.000000252 RMS 0.000000044 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= 7.73D-12 DEPred=-1.02D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.77543482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-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 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 -0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11437 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54388 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55452 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63012 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01391 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.612884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979467 6.699242 2 9 0 -1.993318 10.817172 2.790037 3 9 0 2.391326 9.345233 -0.041480 4 8 0 1.083778 8.428250 4.480557 5 7 0 1.110909 11.214539 5.090711 6 7 0 2.125527 10.941214 5.939063 7 7 0 2.681295 12.651136 4.565562 8 7 0 -0.489328 7.380107 6.492309 9 7 0 3.766288 4.199802 11.972323 10 6 0 3.039749 11.827488 5.584276 11 6 0 1.459779 12.231645 4.281603 12 6 0 -0.109696 10.439044 5.114162 13 6 0 -0.053195 9.196323 4.182569 14 6 0 -1.352530 8.344518 4.379680 15 6 0 -1.369752 7.119394 3.455923 16 6 0 -1.475309 7.895682 5.810245 17 6 0 -2.183650 7.277656 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981170 4.681851 11.262194 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110589 6.362869 10.063661 22 6 0 0.820018 5.787020 10.912852 23 6 0 2.016336 5.273705 10.389927 24 6 0 2.265934 5.345718 9.012291 25 6 0 1.325507 5.920973 8.171949 26 6 0 0.071824 9.645959 2.730733 27 6 0 1.188352 9.284798 1.974627 28 6 0 1.303019 9.709452 0.659609 29 6 0 0.339169 10.493152 0.044164 30 6 0 -0.779368 10.860558 0.785695 31 6 0 -0.891915 10.436118 2.099971 32 1 0 3.997292 11.884470 6.084744 33 1 0 0.801817 12.632153 3.523079 34 1 0 0.898477 7.980579 5.330079 35 1 0 -2.210878 8.979448 4.143991 36 1 0 -2.733847 7.070011 8.960869 37 1 0 -1.020694 6.776231 10.485662 38 1 0 0.630824 5.739724 11.979817 39 1 0 3.190904 4.948723 8.607850 40 1 0 1.514020 5.969851 7.105391 41 1 0 1.960984 8.672028 2.421733 42 1 0 0.462289 10.806134 -0.986516 43 1 0 -1.565892 11.471808 0.357051 44 1 0 -0.941699 11.087873 4.836170 45 1 0 -0.251743 10.115182 6.146550 46 1 0 -0.490051 6.497027 3.635559 47 1 0 -2.265131 6.519470 3.637554 48 1 0 -1.371483 7.427382 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447021 3.884228 5.610095 2.852443 0.000000 6 N 5.938705 5.186197 6.195539 3.086660 1.350503 7 N 7.633033 5.326155 5.677845 4.515756 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384986 9 N 9.349225 12.699489 13.141440 9.011226 10.179104 10 C 7.218950 5.844680 6.183137 4.074167 2.083204 11 C 6.596131 4.018630 5.280928 3.827110 1.345686 12 C 4.088706 3.015389 5.833711 2.422628 1.446312 13 C 4.036807 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715536 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162035 2.932682 4.268614 17 C 1.714636 6.346403 9.526117 4.977105 5.927563 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188864 11.582968 12.242063 7.976604 9.179384 20 C 3.982864 7.642705 9.471929 4.748865 6.060380 21 C 4.699270 8.734478 10.829033 6.071521 7.054147 22 C 6.073826 9.959790 11.624427 6.958455 7.964917 23 C 6.764675 10.225736 11.204116 6.763244 8.012178 24 C 6.297187 9.316355 9.898617 5.606791 7.152337 25 C 4.981854 7.997020 8.962251 4.468919 6.128777 26 C 5.267969 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155931 30 C 6.931798 2.343703 3.610226 4.799942 4.715041 31 C 5.611428 1.354431 4.068847 3.688101 3.682631 32 H 8.006679 6.919655 6.823304 4.796607 3.125399 33 H 6.777024 3.412373 5.102594 4.320772 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249757 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257325 10.605957 6.040883 6.851086 37 H 4.423456 8.746305 11.360563 6.574135 7.303958 38 H 6.770108 10.822138 12.673226 7.979489 8.812710 39 H 7.122451 9.755091 9.735478 5.794966 7.480447 40 H 4.926406 7.377007 7.952399 3.621960 5.632778 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125372 43 H 7.374191 2.555516 4.510069 5.769515 5.444170 44 H 4.150775 2.316428 6.159328 3.361936 2.072205 45 H 3.497304 3.846043 6.772765 2.721192 2.044554 46 H 4.208509 4.651706 5.471309 2.630699 5.189938 47 H 3.463528 4.388895 6.572885 3.945793 5.962632 48 H 4.611341 3.467516 4.882060 3.365635 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452531 6.445847 0.000000 9 N 9.194507 11.289923 7.632507 0.000000 10 C 1.321801 1.358184 5.749618 9.975800 0.000000 11 C 2.203544 1.322387 5.676588 11.356833 2.087248 12 C 2.434925 3.603324 3.376463 10.049167 3.473872 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945678 3.172185 10.364940 6.792623 16 C 4.717826 6.437464 1.305063 8.894103 5.991320 17 C 6.038616 8.044455 2.306736 7.760533 7.354310 18 C 5.252825 7.378637 1.378670 6.862468 6.560365 19 C 8.261203 10.413660 6.486659 1.163213 9.127010 20 C 5.643473 7.883078 2.462904 5.393122 6.869671 21 C 6.555438 8.807157 3.732663 4.832392 7.736381 22 C 7.280704 9.532499 4.877860 3.510305 8.355129 23 C 7.207133 9.422945 5.089863 2.592214 8.191076 24 C 6.385454 8.562421 4.252119 3.510837 7.373155 25 C 5.552353 7.754952 2.871217 4.833496 6.672450 26 C 4.023527 4.382583 4.427012 11.345337 4.659438 27 C 4.397586 4.502672 5.181882 11.508990 4.787746 28 C 5.483283 5.080317 6.531367 12.821912 5.635127 29 C 6.175895 5.530416 7.208054 13.915185 6.306063 30 C 5.916259 5.428605 6.690524 13.790189 6.208622 31 C 4.909044 4.873733 5.365996 12.571946 5.434545 32 H 2.101061 2.151172 6.370648 9.683546 1.081944 33 H 3.232408 2.149318 6.169876 12.299689 3.147119 34 H 3.262189 5.057374 1.907183 8.163211 4.410031 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908766 8.932606 3.350793 7.717428 8.207885 37 H 6.922236 9.125065 4.073559 5.635898 8.125637 38 H 8.110509 10.341336 5.835953 3.493214 9.152417 39 H 6.645855 8.713608 4.891957 3.494514 7.515467 40 H 5.142831 7.242433 2.525489 5.647371 6.241278 41 H 4.189020 4.576915 4.923686 10.699238 4.595904 42 H 7.123780 6.257283 8.281066 14.916149 7.131744 43 H 6.713194 6.094340 7.452678 14.704719 6.975839 44 H 3.262784 3.955137 4.085947 10.978859 4.118085 45 H 2.525232 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985370 2.990125 9.638220 6.683621 47 H 6.642789 7.932569 3.470418 10.546433 7.752840 48 H 6.086695 6.954836 4.179221 11.326928 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214555 4.789578 4.817718 3.915581 4.672529 18 C 6.681096 4.387806 4.270114 3.670763 4.346681 19 C 10.394358 8.972013 8.927985 8.919927 9.263369 20 C 7.400311 5.369021 5.282777 4.933533 5.478280 21 C 8.386942 6.411922 6.528323 6.146300 6.769049 22 C 9.269086 7.492029 7.594904 7.344597 7.885183 23 C 9.275468 7.683387 7.628970 7.543356 7.934265 24 C 8.393169 6.839663 6.597858 6.599028 6.872944 25 C 7.414674 5.641172 5.342648 5.237056 5.562511 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752294 3.588021 2.534615 3.622773 3.664302 28 C 4.416432 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090117 4.354551 5.125931 5.093403 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676125 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601514 4.874299 5.925431 34 H 4.414286 2.665911 1.923666 2.470373 3.065772 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131697 5.747495 5.877010 4.951738 5.671651 37 H 8.625812 6.564992 6.820695 6.312897 7.046761 38 H 10.104193 8.352796 8.556462 8.275309 8.863553 39 H 8.646048 7.296810 6.938976 7.074718 7.214828 40 H 6.869264 5.155107 4.627005 4.613638 4.791264 41 H 4.047368 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056706 43 H 5.013397 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179014 46 H 6.091391 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944587 3.764671 2.452417 2.425327 25 C 4.161934 3.764123 2.486913 3.718368 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097429 31 C 4.534347 6.862833 6.616153 11.491680 7.770011 32 H 6.777547 7.956502 7.074024 8.928394 7.173683 33 H 5.731544 7.623358 7.225607 11.307112 8.092885 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741428 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629630 13.924169 10.616586 43 H 6.521826 8.787499 8.671945 13.627232 9.876280 44 H 3.379888 5.139702 5.008909 9.885333 6.130773 45 H 2.556637 3.927253 3.540252 8.132812 4.485817 46 H 2.766988 4.796135 4.187585 8.573785 5.083942 47 H 2.690420 4.482088 4.395357 9.435871 5.582051 48 H 3.436362 5.706844 5.403191 10.241518 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036405 9.077350 9.031112 7.922383 6.712233 27 C 8.698126 9.605310 9.359043 8.136722 7.052724 28 C 10.081375 10.988529 10.717451 9.472944 8.413580 29 C 10.846744 11.853577 11.708558 10.518356 9.377557 30 C 10.332335 11.439324 11.457319 10.361670 9.131634 31 C 8.978987 10.109981 10.189790 9.146822 7.884948 32 H 7.949500 8.401464 8.133942 7.370442 6.859894 33 H 9.105802 10.072980 10.137821 9.239438 8.180842 34 H 5.103136 5.998768 5.846267 4.729811 3.535612 35 H 6.804425 8.074367 8.403189 7.546269 6.171283 36 H 2.932180 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662782 7.388693 6.406022 42 H 11.923808 12.919537 12.745441 11.534531 10.415729 43 H 11.065146 12.224334 12.325074 11.274975 10.012222 44 H 7.095286 8.254015 8.567307 7.791100 6.554731 45 H 5.426190 6.526814 6.825711 6.107287 4.917453 46 H 6.440690 7.428283 7.307529 6.150626 4.920053 47 H 6.779486 7.936284 8.091813 7.127134 5.814776 48 H 7.831951 8.934990 8.935008 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627577 5.616182 6.435985 7.197655 7.207274 33 H 3.174596 3.708355 4.122239 4.110015 3.623806 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312431 9.600722 10.033392 9.220722 37 H 8.340735 9.143878 10.514502 11.166451 10.527551 38 H 10.055681 10.629309 12.014895 12.850680 12.390317 39 H 8.144519 8.173824 9.455326 10.592913 10.578230 40 H 5.893330 6.117162 7.455015 8.467672 8.313676 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653409 4.731918 5.436427 5.219754 47 H 4.007320 4.726405 5.637005 5.956926 5.402373 48 H 2.666399 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471513 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041085 4.991166 0.000000 35 H 2.835414 7.123696 4.775366 3.474569 0.000000 36 H 7.861000 8.761241 8.544466 5.215894 5.207856 37 H 9.150474 8.404902 9.278520 5.631493 6.818174 38 H 11.044737 9.156577 10.911061 7.022257 8.942665 39 H 9.441049 7.424346 9.518284 5.019079 8.084060 40 H 7.126732 6.495466 7.597794 2.752027 5.630491 41 H 3.369655 5.280528 4.270740 3.172618 4.523839 42 H 3.390749 7.978832 4.877097 6.933498 6.066688 43 H 2.136509 7.995360 4.120217 6.556890 4.579169 44 H 2.813192 5.156272 2.673735 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022969 46 H 4.246877 7.426930 6.270673 2.645814 3.063032 47 H 4.426061 8.601738 6.839895 3.874002 2.512153 48 H 3.062200 7.887415 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312183 0.000000 38 H 4.712188 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804056 10.085867 7.324189 5.425698 42 H 11.096142 12.249499 13.922022 11.567473 9.485501 43 H 9.734764 11.177408 13.144241 11.543545 9.235664 44 H 6.030602 7.107268 9.061304 8.306211 6.113434 45 H 4.832628 5.528813 7.345105 6.678481 4.606633 46 H 5.807052 6.876296 8.453195 6.377331 4.041528 47 H 5.372195 6.964994 8.864983 7.545820 5.158484 48 H 6.702989 8.111926 9.924021 8.087221 5.702672 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538671 0.000000 45 H 4.566521 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390534 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904942 4.824721 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662001252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2811 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2461 581. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000027 0.000000742 0.000000263 2 9 0.000000281 0.000001116 0.000000689 3 9 -0.000000476 0.000000347 -0.000000112 4 8 -0.000000152 -0.000000043 -0.000000117 5 7 0.000000595 -0.000000016 0.000000241 6 7 0.000000972 -0.000000747 0.000000262 7 7 0.000000852 -0.000000581 0.000000462 8 7 -0.000000265 0.000000081 -0.000000103 9 7 -0.000000414 -0.000002053 -0.000001156 10 6 0.000000964 -0.000000704 0.000000183 11 6 0.000001154 -0.000000004 0.000000395 12 6 0.000000352 0.000000066 0.000000415 13 6 0.000000054 0.000000328 0.000000111 14 6 -0.000000221 0.000000710 0.000000213 15 6 -0.000000597 0.000000786 -0.000000022 16 6 -0.000000036 0.000000473 0.000000033 17 6 -0.000000025 0.000000267 0.000000139 18 6 -0.000000158 -0.000000063 -0.000000038 19 6 -0.000000342 -0.000001759 -0.000000952 20 6 -0.000000192 -0.000000500 -0.000000221 21 6 -0.000000019 -0.000000621 -0.000000345 22 6 -0.000000058 -0.000001051 -0.000000529 23 6 -0.000000389 -0.000001249 -0.000000778 24 6 -0.000000451 -0.000001161 -0.000000792 25 6 -0.000000393 -0.000000773 -0.000000533 26 6 -0.000000041 0.000000549 0.000000265 27 6 -0.000000215 0.000000361 -0.000000014 28 6 -0.000000230 0.000000491 0.000000124 29 6 -0.000000148 0.000000920 0.000000330 30 6 0.000000099 0.000001106 0.000000457 31 6 0.000000167 0.000000891 0.000000521 32 1 0.000000997 -0.000001149 0.000000089 33 1 0.000000919 0.000000145 0.000000663 34 1 -0.000000161 -0.000000150 -0.000000157 35 1 -0.000000053 0.000000921 0.000000396 36 1 0.000000069 0.000000283 0.000000149 37 1 0.000000143 -0.000000418 -0.000000128 38 1 0.000000049 -0.000001158 -0.000000502 39 1 -0.000000630 -0.000001361 -0.000000945 40 1 -0.000000540 -0.000000615 -0.000000604 41 1 -0.000000322 0.000000044 -0.000000195 42 1 -0.000000160 0.000001037 0.000000370 43 1 0.000000194 0.000001390 0.000000738 44 1 0.000000646 0.000000483 0.000000541 45 1 0.000000538 0.000000048 0.000000393 46 1 -0.000000825 0.000000537 -0.000000246 47 1 -0.000000809 0.000001051 0.000000001 48 1 -0.000000696 0.000001008 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000207 RMS 0.000000044 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.96D-11 DEPred=-1.61D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.20550402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.863464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584265 11 6 0 1.459747 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787063 10.912859 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084723 33 1 0 0.801771 12.632180 3.523102 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020647 6.776327 10.485672 38 1 0 0.630865 5.739807 11.979829 39 1 0 3.190853 4.948614 8.607837 40 1 0 1.513975 5.969755 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 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6.346396 9.526118 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959776 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152390 25 C 4.981851 7.997036 8.962270 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919643 6.823279 4.796611 3.125399 33 H 6.776998 3.412359 5.102631 4.320796 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040881 6.851075 37 H 4.423459 8.746272 11.360537 6.574105 7.303896 38 H 6.770110 10.822116 12.673207 7.979468 8.812671 39 H 7.122447 9.755117 9.735511 5.795001 7.480529 40 H 4.926400 7.377036 7.952434 3.622008 5.632868 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651710 5.471317 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676599 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883095 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832393 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207160 9.422979 5.089862 2.592215 8.191113 24 C 6.385521 8.562501 4.252122 3.510837 7.373238 25 C 5.552420 7.755027 2.871222 4.833496 6.672529 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262194 5.057396 1.907185 8.163214 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922180 9.124997 4.073551 5.635899 8.125576 38 H 8.110474 10.341295 5.835948 3.493214 9.152381 39 H 6.645954 8.713727 4.891963 3.494513 7.515590 40 H 5.142938 7.242551 2.525498 5.647372 6.241400 41 H 4.189001 4.576931 4.923688 10.699243 4.595898 42 H 7.123759 6.257276 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263361 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386912 6.411892 6.528306 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885184 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393232 6.839693 6.597876 6.599031 6.872930 25 C 7.414735 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625744 6.564936 6.820662 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646145 7.296860 6.939007 7.074724 7.214808 40 H 6.869364 5.155168 4.627045 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701135 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718368 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519520 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579275 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777557 7.956509 7.074041 8.928447 7.173711 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675482 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408618 40 H 3.784487 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924173 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605299 9.359046 8.136740 7.052744 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708560 10.518373 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401459 8.133988 7.370536 6.859982 33 H 9.105768 10.072957 10.137839 9.239495 8.180895 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534548 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791125 6.554756 45 H 5.426156 6.526787 6.825712 6.107315 4.917484 46 H 6.440693 7.428283 7.307519 6.150607 4.920034 47 H 6.779499 7.936292 8.091805 7.127112 5.814754 48 H 7.831953 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708387 4.122270 4.110037 3.623814 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143850 10.514474 11.166422 10.527520 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173857 9.455357 10.592943 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544442 5.215892 5.207856 37 H 9.150443 8.404844 9.278449 5.631466 6.818162 38 H 11.044716 9.156544 10.911015 7.022239 8.942658 39 H 9.441077 7.424484 9.518373 5.019108 8.084068 40 H 7.126764 6.495596 7.597884 2.752075 5.630500 41 H 3.369655 5.280515 4.270776 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270693 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960195 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085848 7.324224 5.425739 42 H 11.096140 12.249470 13.922002 11.567503 9.485532 43 H 9.734759 11.177377 13.144219 11.543572 9.235693 44 H 6.030580 7.107207 9.061263 8.306255 6.113484 45 H 4.832614 5.528751 7.345064 6.678528 4.606692 46 H 5.807058 6.876305 8.453199 6.377305 4.041496 47 H 5.372208 6.965019 8.864999 7.545788 5.158444 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658560570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3174 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1352 736. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000000707 0.000000399 2 9 0.000000346 0.000001099 0.000000667 3 9 -0.000000443 0.000000325 -0.000000123 4 8 -0.000000124 -0.000000063 -0.000000108 5 7 0.000000733 -0.000000358 0.000000442 6 7 0.000000599 -0.000000466 0.000000182 7 7 0.000001262 -0.000000574 0.000000450 8 7 -0.000000097 0.000000053 -0.000000134 9 7 -0.000000416 -0.000002066 -0.000001156 10 6 0.000000962 -0.000000726 0.000000101 11 6 0.000000776 -0.000000123 0.000000532 12 6 0.000000603 0.000000274 0.000000329 13 6 -0.000000014 0.000000287 0.000000216 14 6 -0.000000149 0.000000619 0.000000167 15 6 -0.000000708 0.000000855 -0.000000015 16 6 -0.000000256 0.000000449 0.000000181 17 6 -0.000000078 0.000000307 0.000000072 18 6 -0.000000150 -0.000000033 -0.000000100 19 6 -0.000000384 -0.000001685 -0.000000992 20 6 -0.000000165 -0.000000469 -0.000000401 21 6 -0.000000063 -0.000000659 -0.000000268 22 6 -0.000000132 -0.000001045 -0.000000503 23 6 -0.000000222 -0.000001355 -0.000000731 24 6 -0.000000449 -0.000001132 -0.000000749 25 6 -0.000000410 -0.000000691 -0.000000592 26 6 -0.000000013 0.000000523 0.000000181 27 6 -0.000000204 0.000000314 0.000000034 28 6 -0.000000304 0.000000569 0.000000023 29 6 -0.000000090 0.000000883 0.000000337 30 6 0.000000070 0.000001085 0.000000592 31 6 0.000000065 0.000000940 0.000000414 32 1 0.000001028 -0.000001160 0.000000107 33 1 0.000000902 0.000000232 0.000000583 34 1 -0.000000186 -0.000000126 -0.000000161 35 1 -0.000000014 0.000000965 0.000000395 36 1 -0.000000005 0.000000295 0.000000124 37 1 0.000000136 -0.000000482 -0.000000114 38 1 0.000000014 -0.000001179 -0.000000499 39 1 -0.000000615 -0.000001326 -0.000000964 40 1 -0.000000501 -0.000000615 -0.000000553 41 1 -0.000000352 0.000000046 -0.000000159 42 1 -0.000000160 0.000001043 0.000000365 43 1 0.000000201 0.000001393 0.000000726 44 1 0.000000652 0.000000460 0.000000628 45 1 0.000000542 0.000000053 0.000000305 46 1 -0.000000779 0.000000538 -0.000000224 47 1 -0.000000782 0.000001038 -0.000000018 48 1 -0.000000691 0.000000982 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 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= -2.05D-11 DEPred=-1.86D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.12572639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-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 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.023489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979469 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391331 9.345238 -0.041478 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125526 10.941216 5.939060 7 7 0 2.681285 12.651145 4.565565 8 7 0 -0.489328 7.380104 6.492308 9 7 0 3.766285 4.199797 11.972322 10 6 0 3.039744 11.827494 5.584275 11 6 0 1.459771 12.231651 4.281606 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182569 14 6 0 -1.352529 8.344515 4.379678 15 6 0 -1.369748 7.119391 3.455922 16 6 0 -1.475309 7.895679 5.810243 17 6 0 -2.183649 7.277659 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681846 11.262193 20 6 0 0.123640 6.433673 8.681927 21 6 0 -0.110581 6.362885 10.063663 22 6 0 0.820026 5.787035 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265925 5.345698 9.012287 25 6 0 1.325499 5.920955 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709455 0.659610 29 6 0 0.339172 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997288 11.884477 6.084741 33 1 0 0.801805 12.632160 3.523086 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733845 7.070015 8.960870 37 1 0 -1.020679 6.776262 10.485665 38 1 0 0.630838 5.739752 11.979821 39 1 0 3.190888 4.948689 8.607845 40 1 0 1.514006 5.969820 7.105387 41 1 0 1.960987 8.672032 2.421735 42 1 0 0.462293 10.806136 -0.986514 43 1 0 -1.565891 11.471807 0.357051 44 1 0 -0.941703 11.087870 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490047 6.497025 3.635560 47 1 0 -2.265126 6.519467 3.637551 48 1 0 -1.371478 7.427379 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610093 2.852444 0.000000 6 N 5.938703 5.186196 6.195533 3.086659 1.350503 7 N 7.633028 5.326152 5.677846 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384988 9 N 9.349224 12.699489 13.141440 9.011226 10.179108 10 C 7.218947 5.844677 6.183132 4.074169 2.083204 11 C 6.596126 4.018627 5.280931 3.827115 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346401 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188864 11.582968 12.242063 7.976604 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734472 10.829029 6.071515 7.054136 22 C 6.073826 9.959786 11.624422 6.958450 7.964909 23 C 6.764675 10.225736 11.204116 6.763244 8.012181 24 C 6.297186 9.316360 9.898622 5.606797 7.152352 25 C 4.981853 7.997025 8.962256 4.468926 6.128793 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931797 2.343703 3.610226 4.799942 4.715039 31 C 5.611426 1.354431 4.068847 3.688101 3.682629 32 H 8.006677 6.919653 6.823297 4.796608 3.125399 33 H 6.777017 3.412371 5.102603 4.320778 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851082 37 H 4.423457 8.746294 11.360554 6.574125 7.303936 38 H 6.770109 10.822130 12.673219 7.979482 8.812695 39 H 7.122449 9.755099 9.735488 5.794976 7.480471 40 H 4.926404 7.377016 7.952410 3.621975 5.632805 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374190 2.555516 4.510069 5.769515 5.444168 44 H 4.150768 2.316429 6.159328 3.361936 2.072205 45 H 3.497299 3.846044 6.772765 2.721191 2.044554 46 H 4.208512 4.651707 5.471312 2.630699 5.189938 47 H 3.463532 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445851 0.000000 9 N 9.194513 11.289932 7.632506 0.000000 10 C 1.321801 1.358184 5.749622 9.975809 0.000000 11 C 2.203544 1.322387 5.676591 11.356839 2.087248 12 C 2.434925 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760532 7.354309 18 C 5.252826 7.378638 1.378670 6.862467 6.560366 19 C 8.261209 10.413668 6.486659 1.163213 9.127019 20 C 5.643475 7.883080 2.462904 5.393122 6.869674 21 C 6.555428 8.807146 3.732662 4.832392 7.736370 22 C 7.280696 9.532491 4.877859 3.510305 8.355122 23 C 7.207138 9.422952 5.089863 2.592214 8.191083 24 C 6.385472 8.562443 4.252120 3.510837 7.373178 25 C 5.552372 7.754972 2.871219 4.833496 6.672472 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397581 4.502674 5.181883 11.508990 4.787743 28 C 5.483278 5.080318 6.531367 12.821912 5.635123 29 C 6.175890 5.530414 7.208054 13.915185 6.306059 30 C 5.916256 5.428603 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370652 9.683558 1.081944 33 H 3.232408 2.149318 6.169878 12.299694 3.147119 34 H 3.262190 5.057379 1.907183 8.163211 4.410035 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908764 8.932601 3.350793 7.717427 8.207883 37 H 6.922215 9.125041 4.073557 5.635898 8.125614 38 H 8.110494 10.341319 5.835951 3.493214 9.152401 39 H 6.645884 8.713641 4.891959 3.494514 7.515502 40 H 5.142864 7.242468 2.525492 5.647372 6.241314 41 H 4.189015 4.576918 4.923686 10.699238 4.595902 42 H 7.123775 6.257281 8.281066 14.916150 7.131738 43 H 6.713190 6.094337 7.452677 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978859 4.118085 45 H 2.525233 4.187278 2.767061 9.223661 3.752609 46 H 5.647846 6.985374 2.990124 9.638217 6.683623 47 H 6.642788 7.932571 3.470417 10.546431 7.752841 48 H 6.086693 6.954837 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789573 4.817716 3.915581 4.672531 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394363 8.972014 8.927985 8.919926 9.263367 20 C 7.400312 5.369020 5.282776 4.933532 5.478280 21 C 8.386930 6.411912 6.528317 6.146298 6.769051 22 C 9.269077 7.492021 7.594899 7.344596 7.885183 23 C 9.275473 7.683387 7.628970 7.543356 7.934264 24 C 8.393186 6.839672 6.597863 6.599029 6.872940 25 C 7.414691 5.641182 5.342654 5.237057 5.562507 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752298 3.588020 2.534615 3.622773 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414291 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877008 4.951738 5.671654 37 H 8.625789 6.564974 6.820684 6.312893 7.046764 38 H 10.104177 8.352783 8.556454 8.275307 8.863555 39 H 8.646076 7.296825 6.938986 7.074720 7.214822 40 H 6.869294 5.155126 4.627018 4.613641 4.791257 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545477 4.944585 3.764671 2.452417 2.425327 25 C 4.161935 3.764121 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956502 7.074027 8.928405 7.173688 33 H 5.731543 7.623353 7.225605 11.307117 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729872 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379886 5.139697 5.008906 9.885333 6.130771 45 H 2.556637 3.927249 3.540249 8.132812 4.485816 46 H 2.766988 4.796137 4.187585 8.573782 5.083941 47 H 2.690421 4.482092 4.395358 9.435869 5.582051 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077345 9.031112 7.922388 6.712238 27 C 8.698121 9.605306 9.359043 8.136727 7.052730 28 C 10.081370 10.988525 10.717451 9.472949 8.413585 29 C 10.846739 11.853573 11.708558 10.518360 9.377562 30 C 10.332329 11.439320 11.457319 10.361675 9.131639 31 C 8.978981 10.109976 10.189789 9.146827 7.884953 32 H 7.949490 8.401457 8.133951 7.370467 6.859918 33 H 9.105790 10.072971 10.137825 9.239454 8.180857 34 H 5.103131 5.998763 5.846267 4.729816 3.535618 35 H 6.804423 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388699 6.406028 42 H 11.923803 12.919532 12.745441 11.534535 10.415733 43 H 11.065141 12.224329 12.325074 11.274979 10.012227 44 H 7.095275 8.254006 8.567306 7.791108 6.554739 45 H 5.426179 6.526805 6.825711 6.107296 4.917463 46 H 6.440691 7.428283 7.307526 6.150621 4.920047 47 H 6.779491 7.936287 8.091811 7.127128 5.814769 48 H 7.831952 8.934990 8.935006 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435979 7.197649 7.207269 33 H 3.174601 3.708363 4.122246 4.110020 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340725 9.143869 10.514493 11.166441 10.527541 38 H 10.055673 10.629302 12.014888 12.850673 12.390310 39 H 8.144528 8.173834 9.455335 10.592922 10.578239 40 H 5.893341 6.117174 7.455026 8.467682 8.313686 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219756 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860999 8.761240 8.544459 5.215893 5.207856 37 H 9.150464 8.404879 9.278497 5.631484 6.818170 38 H 11.044730 9.156561 10.911044 7.022250 8.942663 39 H 9.441057 7.424385 9.518309 5.019088 8.084062 40 H 7.126742 6.495504 7.597821 2.752042 5.630494 41 H 3.369655 5.280525 4.270749 3.172618 4.523839 42 H 3.390749 7.978825 4.877102 6.933497 6.066688 43 H 2.136509 7.995355 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426931 6.270678 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887414 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312191 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804047 10.085860 7.324199 5.425711 42 H 11.096142 12.249489 13.922015 11.567482 9.485511 43 H 9.734763 11.177398 13.144233 11.543553 9.235673 44 H 6.030595 7.107249 9.061291 8.306224 6.113450 45 H 4.832623 5.528793 7.345091 6.678496 4.606652 46 H 5.807055 6.876299 8.453197 6.377323 4.041518 47 H 5.372200 6.965003 8.864989 7.545810 5.158472 48 H 6.702992 8.111928 9.924022 8.087216 5.702666 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661533490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000015 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2923 877. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000750 0.000000266 2 9 0.000000300 0.000001110 0.000000679 3 9 -0.000000465 0.000000340 -0.000000119 4 8 -0.000000172 -0.000000034 -0.000000113 5 7 0.000000735 0.000000043 0.000000255 6 7 0.000000869 -0.000000720 0.000000225 7 7 0.000000847 -0.000000491 0.000000334 8 7 -0.000000239 0.000000051 -0.000000026 9 7 -0.000000388 -0.000002075 -0.000001131 10 6 0.000000947 -0.000000835 0.000000288 11 6 0.000000996 -0.000000095 0.000000409 12 6 0.000000423 0.000000113 0.000000400 13 6 0.000000069 0.000000338 0.000000124 14 6 -0.000000206 0.000000674 0.000000188 15 6 -0.000000616 0.000000797 -0.000000027 16 6 -0.000000105 0.000000484 0.000000072 17 6 0.000000034 0.000000272 0.000000107 18 6 -0.000000119 -0.000000070 -0.000000067 19 6 -0.000000395 -0.000001714 -0.000001003 20 6 -0.000000212 -0.000000474 -0.000000290 21 6 -0.000000005 -0.000000632 -0.000000329 22 6 -0.000000051 -0.000001052 -0.000000532 23 6 -0.000000357 -0.000001269 -0.000000765 24 6 -0.000000468 -0.000001152 -0.000000771 25 6 -0.000000390 -0.000000770 -0.000000525 26 6 -0.000000023 0.000000536 0.000000243 27 6 -0.000000233 0.000000357 0.000000014 28 6 -0.000000242 0.000000501 0.000000113 29 6 -0.000000136 0.000000914 0.000000322 30 6 0.000000080 0.000001107 0.000000492 31 6 0.000000156 0.000000892 0.000000512 32 1 0.000001051 -0.000001139 0.000000112 33 1 0.000000958 0.000000150 0.000000687 34 1 -0.000000163 -0.000000146 -0.000000163 35 1 -0.000000048 0.000000929 0.000000397 36 1 0.000000041 0.000000279 0.000000160 37 1 0.000000129 -0.000000431 -0.000000125 38 1 0.000000036 -0.000001163 -0.000000512 39 1 -0.000000634 -0.000001347 -0.000000951 40 1 -0.000000532 -0.000000613 -0.000000591 41 1 -0.000000334 0.000000047 -0.000000191 42 1 -0.000000160 0.000001040 0.000000364 43 1 0.000000195 0.000001392 0.000000732 44 1 0.000000651 0.000000469 0.000000566 45 1 0.000000535 0.000000053 0.000000369 46 1 -0.000000820 0.000000540 -0.000000242 47 1 -0.000000806 0.000001045 -0.000000003 48 1 -0.000000695 0.000001001 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 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= -1.64D-11 DEPred=-9.02D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.89759878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13853 0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09013 0.00000 0.00000 0.00001 0.00001 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 -0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07153 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10325 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76926 -0.00000 0.00000 -0.00001 -0.00001 -1.76927 D66 1.34384 -0.00000 0.00000 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0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 -0.00000 0.00000 0.00000 0.00000 -3.11697 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.280201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681260 12.651172 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199776 11.972321 10 6 0 3.039735 11.827514 5.584265 11 6 0 1.459747 12.231668 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362916 10.063668 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273690 10.389926 24 6 0 2.265905 5.345654 9.012283 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084723 33 1 0 0.801772 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020648 6.776324 10.485672 38 1 0 0.630864 5.739804 11.979828 39 1 0 3.190854 4.948617 8.607837 40 1 0 1.513976 5.969757 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447008 3.884221 5.610090 2.852449 0.000000 6 N 5.938702 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179126 10 C 7.218944 5.844668 6.183121 4.074174 2.083204 11 C 6.596113 4.018618 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188863 11.582970 12.242067 7.976607 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054120 22 C 6.073827 9.959777 11.624416 6.958442 7.964899 23 C 6.764674 10.225737 11.204119 6.763247 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152390 25 C 4.981851 7.997035 8.962269 4.468942 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823279 4.796611 3.125399 33 H 6.776998 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746273 11.360537 6.574106 7.303898 38 H 6.770110 10.822116 12.673207 7.979469 8.812672 39 H 7.122447 9.755116 9.735510 5.795000 7.480527 40 H 4.926400 7.377035 7.952433 3.622007 5.632866 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497291 3.846047 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975846 0.000000 11 C 2.203544 1.322386 5.676599 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280692 9.532486 4.877856 3.510305 8.355120 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385520 8.562500 4.252122 3.510837 7.373237 25 C 5.552419 7.755025 2.871221 4.833496 6.672527 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434532 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163214 4.410046 35 H 5.086771 6.131260 3.322082 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717424 8.207883 37 H 6.922181 9.124999 4.073551 5.635899 8.125578 38 H 8.110475 10.341297 5.835948 3.493214 9.152382 39 H 6.645952 8.713725 4.891962 3.494513 7.515587 40 H 5.142936 7.242548 2.525498 5.647372 6.241397 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257275 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386913 6.411893 6.528306 6.146294 6.769052 22 C 9.269068 7.492007 7.594891 7.344593 7.885183 23 C 9.275491 7.683390 7.628972 7.543355 7.934258 24 C 8.393231 6.839693 6.597876 6.599031 6.872930 25 C 7.414734 5.641204 5.342667 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671658 37 H 8.625747 6.564937 6.820663 6.312886 7.046769 38 H 10.104152 8.352759 8.556441 8.275303 8.863557 39 H 8.646143 7.296859 6.939006 7.074724 7.214808 40 H 6.869362 5.155167 4.627044 4.613646 4.791240 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290411 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956508 7.074041 8.928447 7.173710 33 H 5.731540 7.623339 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077338 9.031114 7.922401 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052743 28 C 10.081361 10.988518 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978971 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133987 7.370535 6.859980 33 H 9.105769 10.072958 10.137839 9.239494 8.180894 34 H 5.103122 5.998757 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040133 8.662785 7.388713 6.406042 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065131 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567306 7.791124 6.554756 45 H 5.426157 6.526788 6.825712 6.107314 4.917483 46 H 6.440692 7.428282 7.307518 6.150607 4.920034 47 H 6.779499 7.936291 8.091805 7.127112 5.814754 48 H 7.831952 8.934989 8.935000 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708386 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143851 10.514475 11.166423 10.527521 38 H 10.055660 10.629290 12.014876 12.850660 12.390296 39 H 8.144548 8.173856 9.455356 10.592942 10.578258 40 H 5.893365 6.117200 7.455049 8.467703 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150444 8.404846 9.278451 5.631467 6.818163 38 H 11.044716 9.156546 10.911017 7.022239 8.942659 39 H 9.441077 7.424481 9.518371 5.019108 8.084068 40 H 7.126763 6.495594 7.597882 2.752074 5.630500 41 H 3.369655 5.280516 4.270775 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324223 5.425738 42 H 11.096140 12.249471 13.922002 11.567502 9.485531 43 H 9.734759 11.177378 13.144219 11.543572 9.235692 44 H 6.030580 7.107209 9.061264 8.306254 6.113483 45 H 4.832614 5.528753 7.345065 6.678527 4.606691 46 H 5.807059 6.876304 8.453199 6.377305 4.041496 47 H 5.372208 6.965018 8.864998 7.545788 5.158444 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658774723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2425 591. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000057 0.000000710 0.000000365 2 9 0.000000337 0.000001105 0.000000668 3 9 -0.000000448 0.000000328 -0.000000123 4 8 -0.000000141 -0.000000058 -0.000000108 5 7 0.000000730 -0.000000270 0.000000397 6 7 0.000000646 -0.000000476 0.000000169 7 7 0.000001180 -0.000000506 0.000000356 8 7 -0.000000137 0.000000062 -0.000000126 9 7 -0.000000371 -0.000002092 -0.000001115 10 6 0.000000947 -0.000000817 0.000000206 11 6 0.000000830 -0.000000160 0.000000547 12 6 0.000000574 0.000000228 0.000000346 13 6 0.000000010 0.000000319 0.000000199 14 6 -0.000000162 0.000000631 0.000000172 15 6 -0.000000683 0.000000841 -0.000000015 16 6 -0.000000229 0.000000452 0.000000156 17 6 -0.000000067 0.000000295 0.000000094 18 6 -0.000000147 -0.000000031 -0.000000111 19 6 -0.000000601 -0.000001559 -0.000001188 20 6 -0.000000183 -0.000000466 -0.000000393 21 6 -0.000000034 -0.000000678 -0.000000216 22 6 0.000000017 -0.000001112 -0.000000558 23 6 -0.000000177 -0.000001377 -0.000000675 24 6 -0.000000471 -0.000001143 -0.000000599 25 6 -0.000000348 -0.000000731 -0.000000567 26 6 -0.000000012 0.000000518 0.000000198 27 6 -0.000000214 0.000000322 0.000000032 28 6 -0.000000289 0.000000552 0.000000039 29 6 -0.000000098 0.000000889 0.000000331 30 6 0.000000067 0.000001091 0.000000574 31 6 0.000000083 0.000000930 0.000000434 32 1 0.000001036 -0.000001143 0.000000100 33 1 0.000000921 0.000000216 0.000000599 34 1 -0.000000173 -0.000000131 -0.000000159 35 1 -0.000000022 0.000000957 0.000000396 36 1 -0.000000001 0.000000290 0.000000136 37 1 0.000000112 -0.000000478 -0.000000121 38 1 -0.000000003 -0.000001179 -0.000000532 39 1 -0.000000638 -0.000001298 -0.000000968 40 1 -0.000000506 -0.000000595 -0.000000574 41 1 -0.000000348 0.000000045 -0.000000167 42 1 -0.000000160 0.000001042 0.000000365 43 1 0.000000201 0.000001393 0.000000728 44 1 0.000000650 0.000000467 0.000000617 45 1 0.000000539 0.000000052 0.000000311 46 1 -0.000000791 0.000000541 -0.000000229 47 1 -0.000000790 0.000001039 -0.000000015 48 1 -0.000000693 0.000000987 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000042 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.05D-11 DEPred=-8.28D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.73372116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.644574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965483 7.979469 6.699243 2 9 0 -1.993318 10.817171 2.790037 3 9 0 2.391327 9.345233 -0.041480 4 8 0 1.083778 8.428250 4.480558 5 7 0 1.110908 11.214540 5.090710 6 7 0 2.125528 10.941216 5.939061 7 7 0 2.681292 12.651139 4.565560 8 7 0 -0.489328 7.380107 6.492310 9 7 0 3.766286 4.199799 11.972322 10 6 0 3.039748 11.827491 5.584273 11 6 0 1.459777 12.231646 4.281602 12 6 0 -0.109696 10.439044 5.114163 13 6 0 -0.053195 9.196323 4.182570 14 6 0 -1.352530 8.344518 4.379680 15 6 0 -1.369751 7.119394 3.455924 16 6 0 -1.475309 7.895682 5.810245 17 6 0 -2.183650 7.277657 8.054298 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981168 4.681848 11.262193 20 6 0 0.123639 6.433673 8.681928 21 6 0 -0.110588 6.362869 10.063662 22 6 0 0.820018 5.787020 10.912853 23 6 0 2.016335 5.273703 10.389927 24 6 0 2.265932 5.345715 9.012290 25 6 0 1.325506 5.920971 8.171949 26 6 0 0.071825 9.645958 2.730733 27 6 0 1.188353 9.284798 1.974628 28 6 0 1.303020 9.709452 0.659609 29 6 0 0.339170 10.493152 0.044164 30 6 0 -0.779368 10.860558 0.785695 31 6 0 -0.891915 10.436118 2.099971 32 1 0 3.997292 11.884474 6.084740 33 1 0 0.801813 12.632154 3.523079 34 1 0 0.898477 7.980579 5.330080 35 1 0 -2.210878 8.979448 4.143991 36 1 0 -2.733846 7.070013 8.960870 37 1 0 -1.020693 6.776234 10.485663 38 1 0 0.630825 5.739725 11.979818 39 1 0 3.190901 4.948719 8.607849 40 1 0 1.514019 5.969848 7.105391 41 1 0 1.960985 8.672029 2.421734 42 1 0 0.462290 10.806133 -0.986515 43 1 0 -1.565892 11.471808 0.357051 44 1 0 -0.941700 11.087872 4.836171 45 1 0 -0.251742 10.115181 6.146550 46 1 0 -0.490050 6.497027 3.635560 47 1 0 -2.265130 6.519470 3.637554 48 1 0 -1.371482 7.427381 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447020 3.884227 5.610094 2.852444 0.000000 6 N 5.938705 5.186196 6.195537 3.086661 1.350503 7 N 7.633032 5.326152 5.677844 4.515758 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011225 10.179106 10 C 7.218950 5.844678 6.183135 4.074168 2.083204 11 C 6.596130 4.018628 5.280928 3.827112 1.345686 12 C 4.088705 3.015389 5.833711 2.422628 1.446312 13 C 4.036806 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715536 3.808648 5.597490 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346403 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775470 4.072177 5.347672 19 C 8.188864 11.582968 12.242063 7.976603 9.179387 20 C 3.982864 7.642706 9.471929 4.748865 6.060382 21 C 4.699270 8.734478 10.829033 6.071521 7.054148 22 C 6.073826 9.959790 11.624426 6.958454 7.964919 23 C 6.764675 10.225736 11.204116 6.763244 8.012181 24 C 6.297187 9.316356 9.898617 5.606792 7.152341 25 C 4.981854 7.997021 8.962251 4.468920 6.128781 26 C 5.267969 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683680 29 C 7.844069 3.617362 2.352956 4.949732 5.155930 30 C 6.931798 2.343703 3.610226 4.799942 4.715040 31 C 5.611427 1.354431 4.068847 3.688101 3.682630 32 H 8.006680 6.919654 6.823301 4.796608 3.125399 33 H 6.777022 3.412371 5.102596 4.320773 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249758 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257325 10.605957 6.040883 6.851086 37 H 4.423456 8.746304 11.360562 6.574135 7.303958 38 H 6.770108 10.822137 12.673226 7.979489 8.812711 39 H 7.122450 9.755091 9.735479 5.794967 7.480452 40 H 4.926405 7.377007 7.952400 3.621961 5.632782 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374191 2.555516 4.510069 5.769515 5.444169 44 H 4.150772 2.316429 6.159329 3.361936 2.072205 45 H 3.497303 3.846044 6.772765 2.721191 2.044554 46 H 4.208510 4.651706 5.471310 2.630699 5.189938 47 H 3.463528 4.388896 6.572885 3.945793 5.962632 48 H 4.611342 3.467517 4.882060 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194511 11.289929 7.632506 0.000000 10 C 1.321801 1.358184 5.749620 9.975806 0.000000 11 C 2.203544 1.322387 5.676590 11.356837 2.087248 12 C 2.434925 3.603324 3.376463 10.049167 3.473873 13 C 3.297991 4.422652 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945679 3.172185 10.364939 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991321 17 C 6.038618 8.044456 2.306736 7.760533 7.354312 18 C 5.252827 7.378639 1.378670 6.862467 6.560367 19 C 8.261207 10.413665 6.486658 1.163213 9.127016 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555441 8.807160 3.732663 4.832392 7.736384 22 C 7.280707 9.532502 4.877860 3.510305 8.355133 23 C 7.207137 9.422950 5.089863 2.592214 8.191082 24 C 6.385459 8.562427 4.252119 3.510836 7.373162 25 C 5.552358 7.754957 2.871217 4.833495 6.672456 26 C 4.023526 4.382582 4.427012 11.345337 4.659437 27 C 4.397584 4.502672 5.181883 11.508990 4.787744 28 C 5.483282 5.080316 6.531367 12.821912 5.635125 29 C 6.175893 5.530413 7.208054 13.915185 6.306061 30 C 5.916258 5.428603 6.690524 13.790188 6.208620 31 C 4.909042 4.873731 5.365996 12.571946 5.434543 32 H 2.101061 2.151171 6.370651 9.683554 1.081944 33 H 3.232408 2.149318 6.169877 12.299692 3.147119 34 H 3.262190 5.057376 1.907183 8.163211 4.410033 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908767 8.932606 3.350793 7.717428 8.207887 37 H 6.922238 9.125066 4.073559 5.635897 8.125639 38 H 8.110511 10.341339 5.835953 3.493214 9.152420 39 H 6.645861 8.713615 4.891957 3.494514 7.515475 40 H 5.142837 7.242439 2.525490 5.647371 6.241285 41 H 4.189019 4.576916 4.923686 10.699238 4.595904 42 H 7.123778 6.257280 8.281066 14.916149 7.131741 43 H 6.713192 6.094337 7.452678 14.704719 6.975836 44 H 3.262785 3.955137 4.085946 10.978859 4.118085 45 H 2.525232 4.187278 2.767061 9.223661 3.752608 46 H 5.647847 6.985371 2.990125 9.638218 6.683622 47 H 6.642789 7.932569 3.470418 10.546431 7.752841 48 H 6.086695 6.954836 4.179221 11.326927 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969532 2.522579 1.504342 2.481248 17 C 7.214555 4.789577 4.817717 3.915581 4.672529 18 C 6.681097 4.387806 4.270114 3.670763 4.346680 19 C 10.394361 8.972013 8.927985 8.919926 9.263367 20 C 7.400313 5.369021 5.282777 4.933533 5.478280 21 C 8.386943 6.411922 6.528323 6.146300 6.769049 22 C 9.269088 7.492029 7.594903 7.344597 7.885182 23 C 9.275471 7.683387 7.628970 7.543356 7.934264 24 C 8.393173 6.839664 6.597859 6.599028 6.872943 25 C 7.414678 5.641174 5.342648 5.237056 5.562510 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752294 3.588021 2.534615 3.622773 3.664302 28 C 4.416432 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093403 30 C 4.372072 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601514 4.874298 5.925431 34 H 4.414288 2.665911 1.923666 2.470373 3.065772 35 H 4.906061 2.736168 2.168898 1.093365 2.154236 36 H 8.131697 5.747495 5.877010 4.951738 5.671652 37 H 8.625812 6.564991 6.820694 6.312897 7.046761 38 H 10.104194 8.352795 8.556461 8.275309 8.863552 39 H 8.646054 7.296811 6.938977 7.074718 7.214826 40 H 6.869269 5.155109 4.627006 4.613638 4.791262 41 H 4.047369 3.828738 2.726233 3.862667 3.817594 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013394 5.081065 4.701136 5.099707 5.346493 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091392 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944587 3.764671 2.452416 2.425327 25 C 4.161934 3.764123 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365488 28 C 6.126820 8.529474 7.903284 11.853597 8.745243 29 C 6.579276 8.992568 8.553383 12.907191 9.546559 30 C 5.875451 8.224462 7.967938 12.730872 9.097430 31 C 4.534347 6.862832 6.616153 11.491680 7.770011 32 H 6.777549 7.956504 7.074028 8.928401 7.173688 33 H 5.731543 7.623357 7.225607 11.307115 8.092887 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829014 2.741429 2.729873 4.583049 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408617 40 H 3.784484 4.035287 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752745 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521826 8.787499 8.671945 13.627232 9.876280 44 H 3.379887 5.139701 5.008908 9.885333 6.130772 45 H 2.556638 3.927253 3.540252 8.132812 4.485817 46 H 2.766988 4.796135 4.187585 8.573784 5.083941 47 H 2.690420 4.482089 4.395356 9.435869 5.582051 48 H 3.436362 5.706844 5.403191 10.241516 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790669 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036404 9.077350 9.031112 7.922384 6.712233 27 C 8.698126 9.605310 9.359044 8.136722 7.052725 28 C 10.081375 10.988529 10.717452 9.472945 8.413580 29 C 10.846744 11.853577 11.708558 10.518356 9.377557 30 C 10.332334 11.439324 11.457319 10.361671 9.131635 31 C 8.978987 10.109981 10.189790 9.146823 7.884949 32 H 7.949504 8.401469 8.133948 7.370450 6.859901 33 H 9.105802 10.072981 10.137824 9.239442 8.180845 34 H 5.103136 5.998767 5.846267 4.729812 3.535613 35 H 6.804425 8.074368 8.403189 7.546269 6.171283 36 H 2.932181 4.252794 5.275714 5.289011 4.291974 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247588 9.040143 8.662782 7.388694 6.406022 42 H 11.923808 12.919537 12.745441 11.534531 10.415729 43 H 11.065146 12.224334 12.325074 11.274975 10.012222 44 H 7.095285 8.254014 8.567307 7.791101 6.554732 45 H 5.426190 6.526814 6.825711 6.107288 4.917454 46 H 6.440690 7.428282 7.307527 6.150625 4.920051 47 H 6.779487 7.936283 8.091812 7.127132 5.814775 48 H 7.831951 8.934990 8.935007 7.822214 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616180 6.435982 7.197652 7.207271 33 H 3.174596 3.708357 4.122240 4.110015 3.623804 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312431 9.600722 10.033392 9.220722 37 H 8.340735 9.143878 10.514502 11.166450 10.527550 38 H 10.055681 10.629309 12.014895 12.850679 12.390317 39 H 8.144520 8.173825 9.455326 10.592914 10.578231 40 H 5.893331 6.117163 7.455016 8.467673 8.313677 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653409 4.731919 5.436428 5.219754 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232110 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117134 4.163198 0.000000 34 H 4.434950 5.041087 4.991167 0.000000 35 H 2.835414 7.123697 4.775364 3.474569 0.000000 36 H 7.861000 8.761243 8.544465 5.215894 5.207856 37 H 9.150474 8.404904 9.278519 5.631492 6.818174 38 H 11.044737 9.156581 10.911061 7.022256 8.942665 39 H 9.441050 7.424355 9.518288 5.019080 8.084060 40 H 7.126733 6.495474 7.597798 2.752029 5.630492 41 H 3.369655 5.280527 4.270742 3.172618 4.523839 42 H 3.390749 7.978828 4.877096 6.933497 6.066688 43 H 2.136509 7.995357 4.120214 6.556890 4.579169 44 H 2.813192 5.156272 2.673734 3.644924 2.556438 45 H 4.109455 4.603097 3.785199 2.558546 3.022970 46 H 4.246877 7.426931 6.270674 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874002 2.512153 48 H 3.062201 7.887415 5.749551 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456493 0.000000 39 H 6.302948 4.960194 4.306954 0.000000 40 H 4.764192 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804056 10.085867 7.324190 5.425699 42 H 11.096142 12.249498 13.922022 11.567474 9.485502 43 H 9.734764 11.177408 13.144240 11.543546 9.235665 44 H 6.030600 7.107266 9.061303 8.306212 6.113435 45 H 4.832628 5.528812 7.345104 6.678482 4.606634 46 H 5.807053 6.876296 8.453195 6.377329 4.041526 47 H 5.372196 6.964995 8.864983 7.545818 5.158482 48 H 6.702990 8.111926 9.924021 8.087220 5.702671 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494507 6.390534 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557342 5.128177 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661727540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000024 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2461 1408. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000053 0.000000747 0.000000268 2 9 0.000000288 0.000001113 0.000000686 3 9 -0.000000470 0.000000345 -0.000000117 4 8 -0.000000153 -0.000000041 -0.000000115 5 7 0.000000615 -0.000000045 0.000000279 6 7 0.000000921 -0.000000707 0.000000193 7 7 0.000000924 -0.000000537 0.000000456 8 7 -0.000000267 0.000000079 -0.000000094 9 7 -0.000000438 -0.000002039 -0.000001177 10 6 0.000000957 -0.000000745 0.000000218 11 6 0.000001077 -0.000000074 0.000000422 12 6 0.000000391 0.000000098 0.000000417 13 6 0.000000057 0.000000355 0.000000112 14 6 -0.000000221 0.000000708 0.000000211 15 6 -0.000000599 0.000000784 -0.000000025 16 6 -0.000000011 0.000000447 0.000000085 17 6 -0.000000017 0.000000266 0.000000132 18 6 -0.000000146 -0.000000055 -0.000000079 19 6 -0.000000216 -0.000001835 -0.000000839 20 6 -0.000000196 -0.000000496 -0.000000228 21 6 -0.000000051 -0.000000604 -0.000000358 22 6 -0.000000138 -0.000001014 -0.000000506 23 6 -0.000000389 -0.000001250 -0.000000776 24 6 -0.000000452 -0.000001147 -0.000000889 25 6 -0.000000406 -0.000000761 -0.000000568 26 6 -0.000000045 0.000000546 0.000000255 27 6 -0.000000226 0.000000362 -0.000000002 28 6 -0.000000230 0.000000490 0.000000128 29 6 -0.000000152 0.000000923 0.000000326 30 6 0.000000096 0.000001104 0.000000464 31 6 0.000000174 0.000000884 0.000000527 32 1 0.000001012 -0.000001144 0.000000093 33 1 0.000000907 0.000000161 0.000000642 34 1 -0.000000164 -0.000000153 -0.000000155 35 1 -0.000000054 0.000000921 0.000000392 36 1 0.000000069 0.000000284 0.000000151 37 1 0.000000149 -0.000000423 -0.000000133 38 1 0.000000045 -0.000001161 -0.000000482 39 1 -0.000000613 -0.000001366 -0.000000951 40 1 -0.000000544 -0.000000613 -0.000000586 41 1 -0.000000324 0.000000045 -0.000000196 42 1 -0.000000160 0.000001038 0.000000367 43 1 0.000000194 0.000001390 0.000000736 44 1 0.000000650 0.000000476 0.000000545 45 1 0.000000541 0.000000051 0.000000374 46 1 -0.000000826 0.000000538 -0.000000245 47 1 -0.000000811 0.000001048 -0.000000001 48 1 -0.000000696 0.000001007 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 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 0.000000187 RMS 0.000000040 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 2.00D-11 DEPred=-1.64D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.71730095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 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 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.667429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125528 10.941222 5.939048 7 7 0 2.681260 12.651172 4.565566 8 7 0 -0.489325 7.380099 6.492306 9 7 0 3.766275 4.199777 11.972321 10 6 0 3.039735 11.827514 5.584265 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362916 10.063668 22 6 0 0.820039 5.787062 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345654 9.012283 25 6 0 1.325482 5.920916 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493156 0.044167 30 6 0 -0.779364 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084723 33 1 0 0.801772 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960873 37 1 0 -1.020647 6.776325 10.485672 38 1 0 0.630865 5.739805 11.979829 39 1 0 3.190854 4.948616 8.607837 40 1 0 1.513976 5.969757 7.105379 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941709 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195516 3.086656 1.350503 7 N 7.633019 5.326141 5.677852 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384994 9 N 9.349223 12.699491 13.141444 9.011229 10.179126 10 C 7.218945 5.844668 6.183121 4.074175 2.083204 11 C 6.596113 4.018618 5.280943 3.827129 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072177 5.347672 19 C 8.188862 11.582969 12.242067 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152389 25 C 4.981851 7.997035 8.962269 4.468942 6.128830 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006678 6.919644 6.823279 4.796611 3.125399 33 H 6.776998 3.412359 5.102631 4.320795 2.136033 34 H 4.099365 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040881 6.851075 37 H 4.423459 8.746273 11.360537 6.574106 7.303897 38 H 6.770110 10.822116 12.673207 7.979468 8.812672 39 H 7.122447 9.755116 9.735510 5.795000 7.480527 40 H 4.926400 7.377035 7.952433 3.622007 5.632866 41 H 6.561008 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846047 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194538 11.289967 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975845 0.000000 11 C 2.203544 1.322386 5.676599 11.356864 2.087248 12 C 2.434926 3.603325 3.376464 10.049173 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413700 6.486658 1.163213 9.127052 20 C 5.643489 7.883094 2.462904 5.393121 6.869692 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385520 8.562500 4.252122 3.510836 7.373237 25 C 5.552419 7.755025 2.871221 4.833495 6.672528 26 C 4.023513 4.382584 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508994 4.787735 28 C 5.483262 5.080320 6.531368 12.821916 5.635111 29 C 6.175875 5.530410 7.208054 13.915189 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683602 1.081944 33 H 3.232408 2.149318 6.169883 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163213 4.410046 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922181 9.124999 4.073551 5.635899 8.125578 38 H 8.110474 10.341296 5.835948 3.493214 9.152382 39 H 6.645952 8.713725 4.891962 3.494513 7.515587 40 H 5.142936 7.242549 2.525497 5.647372 6.241398 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123759 6.257276 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767063 9.223664 3.752611 46 H 5.647844 6.985384 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972018 8.927988 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478278 21 C 8.386912 6.411892 6.528306 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885183 23 C 9.275491 7.683390 7.628971 7.543355 7.934258 24 C 8.393231 6.839693 6.597876 6.599031 6.872930 25 C 7.414734 5.641204 5.342667 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877005 4.951738 5.671658 37 H 8.625746 6.564937 6.820663 6.312886 7.046769 38 H 10.104151 8.352759 8.556440 8.275302 8.863557 39 H 8.646144 7.296859 6.939006 7.074724 7.214808 40 H 6.869362 5.155167 4.627044 4.613646 4.791240 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853601 8.745243 29 C 6.579276 8.992566 8.553381 12.907195 9.546559 30 C 5.875450 8.224458 7.967936 12.730875 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777557 7.956508 7.074041 8.928446 7.173710 33 H 5.731540 7.623339 7.225603 11.307135 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752750 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379879 5.139682 5.008897 9.885335 6.130766 45 H 2.556636 3.927240 3.540245 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482098 4.395359 9.435862 5.582050 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031114 7.922401 6.712251 27 C 8.698112 9.605299 9.359046 8.136740 7.052743 28 C 10.081361 10.988517 10.717454 9.472962 8.413598 29 C 10.846730 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978971 10.109968 10.189791 9.146838 7.884965 32 H 7.949484 8.401460 8.133987 7.370535 6.859980 33 H 9.105769 10.072958 10.137839 9.239494 8.180895 34 H 5.103122 5.998757 5.846269 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662785 7.388713 6.406043 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567306 7.791124 6.554756 45 H 5.426156 6.526788 6.825712 6.107314 4.917483 46 H 6.440693 7.428282 7.307519 6.150608 4.920034 47 H 6.779499 7.936292 8.091805 7.127113 5.814754 48 H 7.831953 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708386 4.122270 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143850 10.514475 11.166422 10.527521 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144548 8.173856 9.455356 10.592942 10.578258 40 H 5.893365 6.117200 7.455050 8.467704 8.313706 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761245 8.544442 5.215892 5.207856 37 H 9.150443 8.404846 9.278450 5.631467 6.818163 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441077 7.424481 9.518371 5.019108 8.084068 40 H 7.126763 6.495594 7.597883 2.752074 5.630500 41 H 3.369655 5.280516 4.270775 3.172618 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120215 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022975 46 H 4.246882 7.426934 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887410 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324223 5.425738 42 H 11.096140 12.249471 13.922002 11.567502 9.485531 43 H 9.734759 11.177378 13.144219 11.543572 9.235692 44 H 6.030580 7.107208 9.061264 8.306254 6.113483 45 H 4.832614 5.528752 7.345064 6.678527 4.606691 46 H 5.807059 6.876305 8.453199 6.377305 4.041497 47 H 5.372208 6.965019 8.864999 7.545788 5.158445 48 H 6.702996 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824722 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658724943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2424 616. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000030 0.000000731 0.000000376 2 9 0.000000350 0.000001101 0.000000661 3 9 -0.000000435 0.000000322 -0.000000131 4 8 -0.000000159 -0.000000057 -0.000000095 5 7 0.000000948 -0.000000321 0.000000523 6 7 0.000000428 -0.000000385 -0.000000001 7 7 0.000001330 -0.000000377 0.000000288 8 7 -0.000000193 0.000000049 -0.000000032 9 7 -0.000000451 -0.000002044 -0.000001188 10 6 0.000000942 -0.000000950 0.000000319 11 6 0.000000540 -0.000000321 0.000000580 12 6 0.000000678 0.000000347 0.000000350 13 6 0.000000006 0.000000320 0.000000206 14 6 -0.000000159 0.000000624 0.000000131 15 6 -0.000000697 0.000000848 -0.000000022 16 6 -0.000000119 0.000000406 0.000000231 17 6 -0.000000015 0.000000279 0.000000110 18 6 -0.000000069 -0.000000010 -0.000000247 19 6 -0.000000220 -0.000001787 -0.000000843 20 6 -0.000000192 -0.000000466 -0.000000403 21 6 -0.000000051 -0.000000660 -0.000000316 22 6 -0.000000211 -0.000001015 -0.000000476 23 6 -0.000000301 -0.000001302 -0.000000805 24 6 -0.000000453 -0.000001109 -0.000000848 25 6 -0.000000449 -0.000000676 -0.000000571 26 6 -0.000000012 0.000000512 0.000000182 27 6 -0.000000236 0.000000322 0.000000060 28 6 -0.000000294 0.000000557 0.000000035 29 6 -0.000000097 0.000000892 0.000000323 30 6 0.000000054 0.000001091 0.000000601 31 6 0.000000092 0.000000915 0.000000432 32 1 0.000001083 -0.000001126 0.000000110 33 1 0.000000939 0.000000245 0.000000582 34 1 -0.000000177 -0.000000122 -0.000000176 35 1 -0.000000025 0.000000965 0.000000394 36 1 -0.000000020 0.000000291 0.000000133 37 1 0.000000130 -0.000000500 -0.000000108 38 1 0.000000018 -0.000001203 -0.000000483 39 1 -0.000000589 -0.000001320 -0.000000950 40 1 -0.000000490 -0.000000604 -0.000000533 41 1 -0.000000352 0.000000047 -0.000000168 42 1 -0.000000159 0.000001043 0.000000360 43 1 0.000000201 0.000001395 0.000000724 44 1 0.000000651 0.000000443 0.000000632 45 1 0.000000533 0.000000055 0.000000273 46 1 -0.000000786 0.000000542 -0.000000225 47 1 -0.000000790 0.000001035 -0.000000016 48 1 -0.000000693 0.000000982 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000056 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= 3.14D-11 DEPred=-1.67D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.04685909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11084 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13854 D37 0.97598 -0.00000 0.00000 -0.00001 -0.00001 0.97597 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05805 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11578 0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03770 D44 1.02637 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 -0.00000 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0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.570723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965485 7.979466 6.699242 2 9 0 -1.993318 10.817173 2.790037 3 9 0 2.391323 9.345230 -0.041482 4 8 0 1.083777 8.428250 4.480557 5 7 0 1.110911 11.214538 5.090711 6 7 0 2.125528 10.941212 5.939065 7 7 0 2.681301 12.651130 4.565561 8 7 0 -0.489328 7.380109 6.492310 9 7 0 3.766290 4.199806 11.972324 10 6 0 3.039752 11.827483 5.584277 11 6 0 1.459785 12.231641 4.281601 12 6 0 -0.109695 10.439045 5.114162 13 6 0 -0.053196 9.196324 4.182569 14 6 0 -1.352531 8.344520 4.379680 15 6 0 -1.369755 7.119396 3.455924 16 6 0 -1.475310 7.895683 5.810245 17 6 0 -2.183651 7.277654 8.054297 18 6 0 -0.864031 7.030403 7.772167 19 6 0 2.981171 4.681854 11.262195 20 6 0 0.123639 6.433674 8.681928 21 6 0 -0.110594 6.362859 10.063660 22 6 0 0.820013 5.787011 10.912851 23 6 0 2.016337 5.273707 10.389927 24 6 0 2.265939 5.345730 9.012292 25 6 0 1.325512 5.920985 8.171950 26 6 0 0.071823 9.645959 2.730732 27 6 0 1.188350 9.284797 1.974626 28 6 0 1.303017 9.709450 0.659608 29 6 0 0.339167 10.493151 0.044163 30 6 0 -0.779369 10.860558 0.785695 31 6 0 -0.891916 10.436119 2.099971 32 1 0 3.997294 11.884464 6.084746 33 1 0 0.801825 12.632149 3.523075 34 1 0 0.898476 7.980580 5.330079 35 1 0 -2.210879 8.979451 4.143993 36 1 0 -2.733848 7.070008 8.960869 37 1 0 -1.020704 6.776213 10.485660 38 1 0 0.630816 5.739707 11.979815 39 1 0 3.190913 4.948744 8.607853 40 1 0 1.514029 5.969870 7.105394 41 1 0 1.960982 8.672027 2.421732 42 1 0 0.462287 10.806132 -0.986517 43 1 0 -1.565893 11.471809 0.357051 44 1 0 -0.941697 11.087875 4.836169 45 1 0 -0.251743 10.115183 6.146549 46 1 0 -0.490054 6.497029 3.635559 47 1 0 -2.265134 6.519473 3.637555 48 1 0 -1.371487 7.427384 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927431 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639019 4.246566 4.795765 0.000000 5 N 5.447024 3.884229 5.610096 2.852442 0.000000 6 N 5.938706 5.186198 6.195543 3.086660 1.350503 7 N 7.633036 5.326157 5.677844 4.515753 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384984 9 N 9.349225 12.699489 13.141440 9.011225 10.179100 10 C 7.218951 5.844681 6.183139 4.074166 2.083204 11 C 6.596135 4.018632 5.280925 3.827107 1.345686 12 C 4.088709 3.015389 5.833711 2.422628 1.446312 13 C 4.036808 2.886239 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715534 3.808647 5.597489 2.963577 5.059290 16 C 1.737227 4.233804 7.162035 2.932682 4.268614 17 C 1.714636 6.346405 9.526117 4.977106 5.927566 18 C 2.543225 6.358973 8.775469 4.072178 5.347671 19 C 8.188864 11.582967 12.242063 7.976603 9.179381 20 C 3.982864 7.642706 9.471928 4.748865 6.060380 21 C 4.699269 8.734481 10.829036 6.071524 7.054154 22 C 6.073826 9.959793 11.624429 6.958457 7.964922 23 C 6.764676 10.225736 11.204116 6.763244 8.012176 24 C 6.297187 9.316353 9.898614 5.606788 7.152328 25 C 4.981855 7.997017 8.962247 4.468915 6.128768 26 C 5.267970 2.374883 3.627077 2.359820 3.018219 27 C 6.424969 3.624374 2.348508 2.650338 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683682 29 C 7.844069 3.617362 2.352956 4.949732 5.155932 30 C 6.931799 2.343703 3.610226 4.799942 4.715042 31 C 5.611429 1.354431 4.068847 3.688101 3.682632 32 H 8.006680 6.919657 6.823308 4.796606 3.125399 33 H 6.777029 3.412375 5.102589 4.320768 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249755 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257327 10.605957 6.040884 6.851089 37 H 4.423455 8.746311 11.360568 6.574142 7.303971 38 H 6.770107 10.822142 12.673230 7.979494 8.812719 39 H 7.122451 9.755086 9.735472 5.794960 7.480432 40 H 4.926407 7.377001 7.952392 3.621950 5.632761 41 H 6.561007 4.513734 2.589560 2.251150 3.782913 42 H 8.877531 4.504718 2.597788 5.994119 6.125374 43 H 7.374192 2.555517 4.510069 5.769515 5.444172 44 H 4.150779 2.316428 6.159328 3.361936 2.072205 45 H 3.497306 3.846043 6.772766 2.721192 2.044554 46 H 4.208508 4.651705 5.471308 2.630699 5.189937 47 H 3.463525 4.388895 6.572884 3.945793 5.962632 48 H 4.611340 3.467516 4.882060 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452528 6.445845 0.000000 9 N 9.194502 11.289916 7.632507 0.000000 10 C 1.321801 1.358184 5.749615 9.975793 0.000000 11 C 2.203544 1.322387 5.676587 11.356828 2.087248 12 C 2.434925 3.603324 3.376463 10.049166 3.473872 13 C 3.297992 4.422651 2.970480 10.011690 4.295825 14 C 4.612091 5.903664 2.477582 10.051329 5.733606 15 C 5.743629 6.945677 3.172186 10.364942 6.792623 16 C 4.717825 6.437463 1.305063 8.894104 5.991319 17 C 6.038617 8.044457 2.306736 7.760533 7.354311 18 C 5.252824 7.378637 1.378670 6.862468 6.560363 19 C 8.261198 10.413654 6.486659 1.163213 9.127004 20 C 5.643470 7.883075 2.462904 5.393122 6.869668 21 C 6.555444 8.807164 3.732664 4.832392 7.736386 22 C 7.280708 9.532503 4.877861 3.510305 8.355133 23 C 7.207129 9.422940 5.089863 2.592214 8.191070 24 C 6.385442 8.562407 4.252118 3.510837 7.373140 25 C 5.552341 7.754938 2.871216 4.833496 6.672436 26 C 4.023529 4.382582 4.427011 11.345337 4.659439 27 C 4.397589 4.502671 5.181882 11.508990 4.787747 28 C 5.483287 5.080317 6.531366 12.821912 5.635130 29 C 6.175898 5.530417 7.208053 13.915185 6.306066 30 C 5.916262 5.428607 6.690524 13.790188 6.208625 31 C 4.909046 4.873734 5.365996 12.571946 5.434547 32 H 2.101061 2.151172 6.370644 9.683538 1.081944 33 H 3.232408 2.149318 6.169875 12.299685 3.147119 34 H 3.262188 5.057371 1.907183 8.163211 4.410028 35 H 5.086769 6.131262 3.322081 10.947799 6.144496 36 H 6.908766 8.932609 3.350793 7.717429 8.207886 37 H 6.922249 9.125080 4.073561 5.635898 8.125650 38 H 8.110517 10.341346 5.835954 3.493214 9.152426 39 H 6.645837 8.713586 4.891956 3.494514 7.515445 40 H 5.142811 7.242411 2.525488 5.647371 6.241255 41 H 4.189023 4.576912 4.923685 10.699238 4.595905 42 H 7.123784 6.257284 8.281066 14.916149 7.131747 43 H 6.713196 6.094343 7.452678 14.704719 6.975842 44 H 3.262784 3.955138 4.085948 10.978858 4.118085 45 H 2.525231 4.187279 2.767061 9.223661 3.752608 46 H 5.647847 6.985368 2.990127 9.638222 6.683620 47 H 6.642789 7.932568 3.470419 10.546435 7.752839 48 H 6.086696 6.954835 4.179222 11.326930 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392943 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901108 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969533 2.522579 1.504342 2.481248 17 C 7.214558 4.789580 4.817719 3.915581 4.672528 18 C 6.681096 4.387807 4.270114 3.670763 4.346680 19 C 10.394354 8.972012 8.927985 8.919927 9.263370 20 C 7.400310 5.369022 5.282777 4.933533 5.478281 21 C 8.386948 6.411928 6.528327 6.146301 6.769048 22 C 9.269091 7.492034 7.594906 7.344598 7.885182 23 C 9.275465 7.683386 7.628970 7.543357 7.934267 24 C 8.393158 6.839657 6.597855 6.599027 6.872947 25 C 7.414663 5.641166 5.342644 5.237056 5.562514 26 C 3.319244 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622773 3.664301 28 C 4.416430 4.729812 3.809707 4.770106 4.655263 29 C 4.715295 5.090118 4.354551 5.125931 5.093402 30 C 4.372074 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220234 6.637702 7.643415 33 H 1.081055 2.858694 3.601512 4.874298 5.925429 34 H 4.414283 2.665911 1.923666 2.470373 3.065773 35 H 4.906063 2.736168 2.168898 1.093365 2.154236 36 H 8.131701 5.747498 5.877011 4.951737 5.671650 37 H 8.625826 6.565004 6.820701 6.312899 7.046759 38 H 10.104202 8.352804 8.556466 8.275310 8.863552 39 H 8.646031 7.296800 6.938970 7.074717 7.214832 40 H 6.869245 5.155096 4.626998 4.613637 4.791268 41 H 4.047365 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138420 5.438442 6.176502 6.056705 43 H 5.013398 5.081065 4.701136 5.099707 5.346492 44 H 2.717142 1.091095 2.189656 2.811257 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091389 4.227343 2.788595 2.170439 1.092467 47 H 6.849721 4.710555 3.515003 2.171265 1.092978 48 H 5.882953 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740328 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722662 3.028524 2.502843 3.717697 1.403233 22 C 5.979264 4.406285 3.774378 2.452349 2.424898 23 C 6.327704 5.206810 4.270266 1.429002 2.800909 24 C 5.545477 4.944587 3.764672 2.452417 2.425327 25 C 4.161934 3.764124 2.486913 3.718368 1.402650 26 C 3.865292 6.247910 5.756129 10.290408 6.763001 27 C 4.872032 7.236119 6.550270 10.519516 7.365487 28 C 6.126820 8.529474 7.903284 11.853598 8.745242 29 C 6.579276 8.992568 8.553383 12.907191 9.546559 30 C 5.875451 8.224463 7.967939 12.730872 9.097430 31 C 4.534347 6.862834 6.616154 11.491680 7.770012 32 H 6.777546 7.956502 7.074022 8.928386 7.173679 33 H 5.731544 7.623362 7.225608 11.307109 8.092885 34 H 2.423350 4.173126 3.158015 7.099944 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607634 2.940742 37 H 4.829015 2.741426 2.729873 4.583050 2.163401 38 H 6.866410 5.069142 4.648093 2.675482 3.408061 39 H 6.187463 5.883553 4.634032 2.675958 3.408618 40 H 3.784484 4.035289 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629631 13.924169 10.616586 43 H 6.521826 8.787500 8.671946 13.627232 9.876280 44 H 3.379890 5.139706 5.008911 9.885333 6.130774 45 H 2.556638 3.927256 3.540254 8.132812 4.485818 46 H 2.766988 4.796134 4.187586 8.573787 5.083943 47 H 2.690420 4.482086 4.395356 9.435872 5.582051 48 H 3.436362 5.706843 5.403191 10.241519 6.526177 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790669 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036408 9.077353 9.031112 7.922380 6.712229 27 C 8.698129 9.605313 9.359043 8.136718 7.052721 28 C 10.081378 10.988532 10.717451 9.472941 8.413576 29 C 10.846747 11.853580 11.708558 10.518352 9.377553 30 C 10.332338 11.439327 11.457319 10.361667 9.131631 31 C 8.978990 10.109984 10.189790 9.146819 7.884945 32 H 7.949505 8.401467 8.133935 7.370425 6.859878 33 H 9.105809 10.072985 10.137819 9.239428 8.180832 34 H 5.103139 5.998770 5.846267 4.729808 3.535608 35 H 6.804426 8.074368 8.403189 7.546268 6.171282 36 H 2.932179 4.252793 5.275714 5.289013 4.291976 37 H 1.085009 2.132897 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247591 9.040146 8.662781 7.388690 6.406018 42 H 11.923811 12.919539 12.745441 11.534528 10.415725 43 H 11.065150 12.224336 12.325074 11.274972 10.012219 44 H 7.095293 8.254020 8.567307 7.791096 6.554726 45 H 5.426197 6.526819 6.825711 6.107282 4.917447 46 H 6.440689 7.428283 7.307530 6.150630 4.920056 47 H 6.779484 7.936282 8.091814 7.127138 5.814780 48 H 7.831951 8.934990 8.935010 7.822218 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616184 6.435989 7.197659 7.207277 33 H 3.174593 3.708350 4.122234 4.110012 3.623804 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106818 36 H 7.302185 8.312431 9.600722 10.033393 9.220723 37 H 8.340741 9.143884 10.514508 11.166457 10.527557 38 H 10.055685 10.629314 12.014900 12.850684 12.390322 39 H 8.144513 8.173818 9.455320 10.592907 10.578225 40 H 5.893323 6.117155 7.455009 8.467666 8.313670 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995762 4.060094 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324181 3.653408 4.731917 5.436426 5.219753 47 H 4.007319 4.726404 5.637005 5.956926 5.402372 48 H 2.666398 3.192201 3.926323 4.232109 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041083 4.991162 0.000000 35 H 2.835414 7.123696 4.775367 3.474569 0.000000 36 H 7.861001 8.761241 8.544471 5.215894 5.207856 37 H 9.150481 8.404914 9.278534 5.631498 6.818176 38 H 11.044742 9.156586 10.911070 7.022260 8.942666 39 H 9.441044 7.424320 9.518267 5.019073 8.084058 40 H 7.126726 6.495442 7.597777 2.752018 5.630490 41 H 3.369655 5.280530 4.270734 3.172618 4.523839 42 H 3.390749 7.978837 4.877093 6.933498 6.066689 43 H 2.136509 7.995363 4.120217 6.556890 4.579169 44 H 2.813191 5.156272 2.673736 3.644924 2.556440 45 H 4.109455 4.603096 3.785200 2.558546 3.022968 46 H 4.246876 7.426929 6.270670 2.645815 3.063032 47 H 4.426061 8.601737 6.839894 3.874003 2.512153 48 H 3.062200 7.887416 5.749549 3.741667 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312178 0.000000 38 H 4.712186 2.456493 0.000000 39 H 6.302950 4.960194 4.306954 0.000000 40 H 4.764195 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804062 10.085871 7.324183 5.425690 42 H 11.096142 12.249504 13.922027 11.567468 9.485495 43 H 9.734765 11.177414 13.144245 11.543540 9.235659 44 H 6.030606 7.107280 9.061312 8.306202 6.113424 45 H 4.832632 5.528825 7.345114 6.678472 4.606621 46 H 5.807051 6.876294 8.453194 6.377336 4.041534 47 H 5.372193 6.964989 8.864980 7.545826 5.158492 48 H 6.702988 8.111925 9.924021 8.087224 5.702676 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538670 0.000000 45 H 4.566521 7.201936 6.089804 1.771796 0.000000 46 H 3.494506 6.390533 6.054295 4.766688 4.410545 47 H 4.896097 6.869957 5.981328 4.904943 4.824720 48 H 3.557342 5.128176 4.538680 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293383 0.0722068 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1662352130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000029 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2369 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000028 0.000000743 0.000000246 2 9 0.000000272 0.000001118 0.000000692 3 9 -0.000000480 0.000000350 -0.000000111 4 8 -0.000000153 -0.000000042 -0.000000120 5 7 0.000000554 0.000000015 0.000000215 6 7 0.000001027 -0.000000784 0.000000279 7 7 0.000000807 -0.000000597 0.000000482 8 7 -0.000000284 0.000000086 -0.000000110 9 7 -0.000000414 -0.000002050 -0.000001156 10 6 0.000000968 -0.000000676 0.000000170 11 6 0.000001224 0.000000023 0.000000381 12 6 0.000000314 0.000000035 0.000000425 13 6 0.000000057 0.000000333 0.000000093 14 6 -0.000000229 0.000000724 0.000000222 15 6 -0.000000583 0.000000777 -0.000000021 16 6 -0.000000018 0.000000478 0.000000002 17 6 -0.000000023 0.000000262 0.000000148 18 6 -0.000000166 -0.000000068 -0.000000011 19 6 -0.000000331 -0.000001772 -0.000000942 20 6 -0.000000193 -0.000000506 -0.000000192 21 6 -0.000000013 -0.000000615 -0.000000359 22 6 -0.000000055 -0.000001048 -0.000000531 23 6 -0.000000412 -0.000001235 -0.000000784 24 6 -0.000000448 -0.000001166 -0.000000803 25 6 -0.000000395 -0.000000781 -0.000000526 26 6 -0.000000044 0.000000553 0.000000275 27 6 -0.000000217 0.000000367 -0.000000019 28 6 -0.000000220 0.000000480 0.000000138 29 6 -0.000000154 0.000000925 0.000000329 30 6 0.000000102 0.000001109 0.000000440 31 6 0.000000179 0.000000884 0.000000536 32 1 0.000000987 -0.000001150 0.000000085 33 1 0.000000917 0.000000134 0.000000672 34 1 -0.000000155 -0.000000156 -0.000000154 35 1 -0.000000057 0.000000915 0.000000396 36 1 0.000000082 0.000000282 0.000000150 37 1 0.000000147 -0.000000409 -0.000000130 38 1 0.000000055 -0.000001154 -0.000000502 39 1 -0.000000632 -0.000001368 -0.000000943 40 1 -0.000000545 -0.000000616 -0.000000612 41 1 -0.000000318 0.000000043 -0.000000200 42 1 -0.000000160 0.000001037 0.000000370 43 1 0.000000193 0.000001389 0.000000739 44 1 0.000000646 0.000000487 0.000000529 45 1 0.000000537 0.000000046 0.000000407 46 1 -0.000000831 0.000000536 -0.000000249 47 1 -0.000000812 0.000001053 0.000000003 48 1 -0.000000696 0.000001012 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000613 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 0.000000055 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.59D-11 DEPred=-2.57D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.73593605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063650D-03 Quartic linear search produced a step of -0.30369. Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 -0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 -0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 0.00000 2.49784 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 -0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 -0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 -0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 -0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 -0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 -0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 -0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 -0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 -0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 -0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 0.00000 2.05037 R37 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 -0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 -0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 -0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 -0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 0.00000 2.11220 A5 2.25726 -0.00000 -0.00000 0.00000 0.00000 2.25726 A6 1.78781 -0.00000 -0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 -0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 0.00000 2.01020 A10 2.12149 -0.00000 -0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 -0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 -0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 -0.00000 0.00000 1.96963 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 0.00000 1.85909 A18 1.92890 -0.00000 -0.00000 0.00000 -0.00000 1.92890 A19 1.91187 -0.00000 0.00000 -0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 -0.00000 0.00000 1.91732 A22 1.92579 0.00000 -0.00000 0.00000 0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 -0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 -0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 -0.00000 0.00000 0.00000 1.94744 A28 1.92803 -0.00000 -0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 -0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 -0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 -0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 -0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 -0.00000 0.00000 -0.00000 0.00000 2.14392 A41 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24933 -0.00000 -0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 0.00000 1.98955 A46 2.08872 0.00000 -0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 -0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 -0.00000 0.00000 0.00000 2.11523 A49 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 -0.00000 0.00000 2.07541 A54 2.09035 -0.00000 -0.00000 0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 -0.00000 0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 -0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 -0.00000 0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 -0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 -0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 -0.00000 0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 -0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 -0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 -0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 -0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11673 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 -0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 -0.00000 0.00000 -3.11248 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11646 D10 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 -0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 -0.00000 -0.00000 -0.00000 -3.11437 D13 0.03878 -0.00000 -0.00000 0.00000 -0.00000 0.03878 D14 -1.55468 0.00000 0.00000 -0.00000 0.00000 -1.55467 D15 2.58234 0.00000 0.00001 -0.00000 0.00000 2.58234 D16 0.54387 0.00000 0.00000 -0.00000 0.00000 0.54387 D17 1.55452 0.00000 0.00001 -0.00000 0.00000 1.55452 D18 -0.59165 0.00000 0.00001 -0.00000 0.00000 -0.59165 D19 -2.63012 0.00000 0.00001 -0.00000 0.00000 -2.63012 D20 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 -0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 -0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 -0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 -0.00000 0.00000 0.00000 -3.12900 D102 0.01326 0.00000 -0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 -0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 -0.00000 0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D122 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 -0.00000 0.00000 -0.00000 -0.00361 D124 3.14024 -0.00000 -0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.355356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979475 6.699244 2 9 0 -1.993320 10.817167 2.790035 3 9 0 2.391329 9.345238 -0.041479 4 8 0 1.083779 8.428251 4.480557 5 7 0 1.110905 11.214540 5.090711 6 7 0 2.125523 10.941218 5.939065 7 7 0 2.681289 12.651141 4.565565 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766284 4.199792 11.972321 10 6 0 3.039743 11.827494 5.584280 11 6 0 1.459775 12.231646 4.281603 12 6 0 -0.109699 10.439043 5.114161 13 6 0 -0.053195 9.196323 4.182569 14 6 0 -1.352529 8.344516 4.379679 15 6 0 -1.369748 7.119391 3.455923 16 6 0 -1.475308 7.895681 5.810244 17 6 0 -2.183647 7.277665 8.054300 18 6 0 -0.864029 7.030406 7.772167 19 6 0 2.981167 4.681843 11.262192 20 6 0 0.123641 6.433674 8.681928 21 6 0 -0.110584 6.362877 10.063663 22 6 0 0.820022 5.787025 10.912853 23 6 0 2.016335 5.273700 10.389926 24 6 0 2.265929 5.345705 9.012288 25 6 0 1.325504 5.920964 8.171947 26 6 0 0.071825 9.645958 2.730732 27 6 0 1.188354 9.284800 1.974628 28 6 0 1.303021 9.709454 0.659609 29 6 0 0.339170 10.493152 0.044163 30 6 0 -0.779369 10.860556 0.785694 31 6 0 -0.891915 10.436116 2.099969 32 1 0 3.997285 11.884478 6.084749 33 1 0 0.801813 12.632153 3.523078 34 1 0 0.898478 7.980579 5.330078 35 1 0 -2.210878 8.979444 4.143990 36 1 0 -2.733842 7.070025 8.960874 37 1 0 -1.020685 6.776247 10.485665 38 1 0 0.630832 5.739735 11.979819 39 1 0 3.190895 4.948703 8.607846 40 1 0 1.514013 5.969836 7.105389 41 1 0 1.960987 8.672032 2.421733 42 1 0 0.462291 10.806134 -0.986516 43 1 0 -1.565894 11.471805 0.357049 44 1 0 -0.941702 11.087871 4.836167 45 1 0 -0.251746 10.115181 6.146548 46 1 0 -0.490047 6.497026 3.635560 47 1 0 -2.265126 6.519466 3.637554 48 1 0 -1.371480 7.427378 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927424 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447012 3.884229 5.610094 2.852443 0.000000 6 N 5.938696 5.186198 6.195540 3.086661 1.350503 7 N 7.633024 5.326156 5.677845 4.515757 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384987 9 N 9.349224 12.699491 13.141442 9.011228 10.179110 10 C 7.218941 5.844681 6.183139 4.074169 2.083204 11 C 6.596123 4.018631 5.280926 3.827110 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879163 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963577 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268612 17 C 1.714637 6.346400 9.526117 4.977104 5.927556 18 C 2.543225 6.358971 8.775470 4.072177 5.347668 19 C 8.188864 11.582969 12.242065 7.976606 9.179390 20 C 3.982864 7.642705 9.471930 4.748866 6.060381 21 C 4.699270 8.734476 10.829032 6.071519 7.054142 22 C 6.073826 9.959789 11.624426 6.958454 7.964915 23 C 6.764675 10.225737 11.204118 6.763246 8.012182 24 C 6.297186 9.316358 9.898621 5.606796 7.152347 25 C 4.981854 7.997023 8.962255 4.468924 6.128786 26 C 5.267967 2.374883 3.627077 2.359820 3.018218 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683680 29 C 7.844067 3.617362 2.352956 4.949732 5.155931 30 C 6.931796 2.343703 3.610226 4.799942 4.715041 31 C 5.611425 1.354431 4.068847 3.688101 3.682631 32 H 8.006670 6.919657 6.823307 4.796609 3.125399 33 H 6.777016 3.412374 5.102591 4.320771 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249758 35 H 2.845820 2.292978 6.231554 3.357358 4.114144 36 H 2.448617 7.257321 10.605958 6.040882 6.851076 37 H 4.423456 8.746300 11.360560 6.574132 7.303947 38 H 6.770108 10.822136 12.673224 7.979487 8.812705 39 H 7.122450 9.755095 9.735485 5.794973 7.480462 40 H 4.926405 7.377011 7.952405 3.621968 5.632792 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125373 43 H 7.374188 2.555516 4.510069 5.769515 5.444171 44 H 4.150766 2.316428 6.159327 3.361936 2.072205 45 H 3.497294 3.846043 6.772765 2.721192 2.044554 46 H 4.208514 4.651706 5.471312 2.630700 5.189938 47 H 3.463534 4.388895 6.572887 3.945793 5.962632 48 H 4.611345 3.467516 4.882063 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445849 0.000000 9 N 9.194514 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749620 9.975809 0.000000 11 C 2.203544 1.322387 5.676590 11.356840 2.087248 12 C 2.434925 3.603325 3.376464 10.049171 3.473873 13 C 3.297992 4.422653 2.970481 10.011692 4.295826 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945680 3.172183 10.364937 6.792625 16 C 4.717825 6.437462 1.305062 8.894103 5.991318 17 C 6.038608 8.044446 2.306736 7.760533 7.354301 18 C 5.252822 7.378634 1.378670 6.862468 6.560362 19 C 8.261210 10.413667 6.486659 1.163213 9.127018 20 C 5.643473 7.883077 2.462904 5.393122 6.869671 21 C 6.555432 8.807151 3.732663 4.832392 7.736374 22 C 7.280700 9.532495 4.877860 3.510305 8.355125 23 C 7.207138 9.422950 5.089863 2.592214 8.191081 24 C 6.385466 8.562433 4.252119 3.510837 7.373168 25 C 5.552363 7.754962 2.871217 4.833496 6.672461 26 C 4.023528 4.382584 4.427012 11.345339 4.659439 27 C 4.397587 4.502673 5.181884 11.508992 4.787747 28 C 5.483285 5.080318 6.531368 12.821914 5.635129 29 C 6.175896 5.530417 7.208054 13.915187 6.306065 30 C 5.916261 5.428607 6.690524 13.790191 6.208624 31 C 4.909045 4.873734 5.365997 12.571948 5.434546 32 H 2.101061 2.151171 6.370650 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299695 3.147119 34 H 3.262190 5.057375 1.907184 8.163213 4.410033 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908755 8.932594 3.350793 7.717427 8.207873 37 H 6.922223 9.125052 4.073559 5.635898 8.125623 38 H 8.110501 10.341328 5.835953 3.493214 9.152409 39 H 6.645874 8.713627 4.891958 3.494514 7.515489 40 H 5.142849 7.242450 2.525489 5.647372 6.241297 41 H 4.189021 4.576916 4.923687 10.699240 4.595906 42 H 7.123782 6.257284 8.281067 14.916152 7.131746 43 H 6.713195 6.094342 7.452678 14.704721 6.975840 44 H 3.262784 3.955136 4.085949 10.978864 4.118085 45 H 2.525232 4.187278 2.767063 9.223666 3.752608 46 H 5.647848 6.985372 2.990124 9.638217 6.683623 47 H 6.642789 7.932570 3.470415 10.546428 7.752841 48 H 6.086696 6.954838 4.179220 11.326926 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554159 0.000000 14 C 4.798797 2.543843 1.566109 0.000000 15 C 5.901110 3.918873 2.564171 1.534455 0.000000 16 C 5.454544 2.969530 2.522578 1.504342 2.481249 17 C 7.214548 4.789571 4.817715 3.915581 4.672532 18 C 6.681094 4.387804 4.270113 3.670763 4.346681 19 C 10.394364 8.972017 8.927987 8.919926 9.263366 20 C 7.400311 5.369021 5.282777 4.933533 5.478280 21 C 8.386937 6.411919 6.528321 6.146300 6.769050 22 C 9.269083 7.492028 7.594903 7.344597 7.885182 23 C 9.275472 7.683390 7.628972 7.543356 7.934263 24 C 8.393179 6.839670 6.597862 6.599028 6.872940 25 C 7.414683 5.641179 5.342652 5.237056 5.562508 26 C 3.319245 2.518466 1.525002 2.538023 2.997928 27 C 3.752293 3.588020 2.534615 3.622774 3.664303 28 C 4.416431 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093405 30 C 4.372074 4.400200 3.851722 4.424443 4.634111 31 C 3.676126 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220236 6.637704 7.643417 33 H 1.081055 2.858694 3.601513 4.874298 5.925431 34 H 4.414287 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131687 5.747487 5.877007 4.951738 5.671655 37 H 8.625801 6.564984 6.820691 6.312896 7.046763 38 H 10.104187 8.352792 8.556460 8.275309 8.863553 39 H 8.646064 7.296820 6.938982 7.074719 7.214823 40 H 6.869278 5.155118 4.627012 4.613639 4.791258 41 H 4.047367 3.828738 2.726234 3.862668 3.817596 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013398 5.081065 4.701136 5.099707 5.346494 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732911 4.179013 46 H 6.091392 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710554 3.515003 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756128 10.290410 6.763002 27 C 4.872032 7.236118 6.550270 10.519518 7.365488 28 C 6.126820 8.529473 7.903284 11.853600 8.745243 29 C 6.579276 8.992567 8.553382 12.907194 9.546560 30 C 5.875451 8.224460 7.967938 12.730874 9.097430 31 C 4.534346 6.862830 6.616152 11.491682 7.770012 32 H 6.777546 7.956493 7.074021 8.928402 7.173683 33 H 5.731542 7.623351 7.225605 11.307117 8.092885 34 H 2.423350 4.173124 3.158015 7.099946 3.772027 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675482 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035286 2.687840 4.592438 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897545 42 H 7.643361 10.059197 9.629630 13.924171 10.616586 43 H 6.521825 8.787497 8.671944 13.627234 9.876280 44 H 3.379887 5.139696 5.008908 9.885338 6.130774 45 H 2.556635 3.927245 3.540249 8.132817 4.485818 46 H 2.766989 4.796139 4.187587 8.573782 5.083942 47 H 2.690421 4.482093 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403192 10.241515 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036403 9.077349 9.031114 7.922387 6.712236 27 C 8.698124 9.605310 9.359045 8.136726 7.052728 28 C 10.081373 10.988528 10.717453 9.472948 8.413583 29 C 10.846743 11.853576 11.708560 10.518359 9.377560 30 C 10.332333 11.439323 11.457321 10.361673 9.131637 31 C 8.978985 10.109980 10.189791 9.146825 7.884951 32 H 7.949492 8.401459 8.133947 7.370457 6.859906 33 H 9.105797 10.072978 10.137825 9.239447 8.180849 34 H 5.103135 5.998767 5.846268 4.729815 3.535616 35 H 6.804424 8.074367 8.403189 7.546270 6.171283 36 H 2.932181 4.252794 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040143 8.662783 7.388698 6.406026 42 H 11.923807 12.919536 12.745443 11.534534 10.415732 43 H 11.065145 12.224333 12.325075 11.274978 10.012225 44 H 7.095283 8.254014 8.567310 7.791107 6.554737 45 H 5.426186 6.526812 6.825715 6.107295 4.917460 46 H 6.440691 7.428282 7.307526 6.150622 4.920049 47 H 6.779488 7.936283 8.091809 7.127128 5.814770 48 H 7.831952 8.934990 8.935006 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616184 6.435988 7.197658 7.207276 33 H 3.174595 3.708353 4.122236 4.110014 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312430 9.600722 10.033391 9.220719 37 H 8.340731 9.143875 10.514499 11.166447 10.527547 38 H 10.055679 10.629307 12.014893 12.850678 12.390315 39 H 8.144525 8.173830 9.455332 10.592919 10.578236 40 H 5.893336 6.117169 7.455021 8.467677 8.313681 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995761 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731920 5.436429 5.219755 47 H 4.007320 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192204 3.926326 4.232112 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471515 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041087 4.991166 0.000000 35 H 2.835414 7.123697 4.775366 3.474569 0.000000 36 H 7.860997 8.761228 8.544457 5.215893 5.207855 37 H 9.150470 8.404886 9.278510 5.631489 6.818173 38 H 11.044735 9.156567 10.911055 7.022255 8.942665 39 H 9.441054 7.424370 9.518297 5.019084 8.084061 40 H 7.126737 6.495486 7.597805 2.752035 5.630492 41 H 3.369655 5.280531 4.270738 3.172618 4.523839 42 H 3.390749 7.978835 4.877095 6.933497 6.066689 43 H 2.136509 7.995362 4.120217 6.556890 4.579168 44 H 2.813191 5.156271 2.673735 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558547 3.022968 46 H 4.246878 7.426932 6.270673 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874001 2.512153 48 H 3.062201 7.887418 5.749551 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312184 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804053 10.085865 7.324196 5.425705 42 H 11.096141 12.249495 13.922020 11.567479 9.485506 43 H 9.734761 11.177404 13.144238 11.543550 9.235669 44 H 6.030594 7.107261 9.061301 8.306221 6.113443 45 H 4.832618 5.528804 7.345101 6.678492 4.606644 46 H 5.807058 6.876299 8.453196 6.377324 4.041522 47 H 5.372202 6.964998 8.864984 7.545811 5.158475 48 H 6.702993 8.111928 9.924021 8.087217 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482340 5.996183 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494509 6.390536 6.054296 4.766688 4.410544 47 H 4.896100 6.869960 5.981329 4.904941 4.824719 48 H 3.557345 5.128179 4.538682 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661862981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000005 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2369 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2455 96. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000004 0.000000743 0.000000357 2 9 0.000000313 0.000001112 0.000000674 3 9 -0.000000457 0.000000332 -0.000000119 4 8 -0.000000158 -0.000000036 -0.000000121 5 7 0.000000695 -0.000000290 0.000000394 6 7 0.000000722 -0.000000592 0.000000125 7 7 0.000001151 -0.000000546 0.000000466 8 7 -0.000000164 0.000000112 -0.000000121 9 7 -0.000000408 -0.000002062 -0.000001150 10 6 0.000000948 -0.000000717 0.000000137 11 6 0.000000892 -0.000000086 0.000000520 12 6 0.000000526 0.000000238 0.000000395 13 6 0.000000044 0.000000301 0.000000200 14 6 -0.000000209 0.000000647 0.000000180 15 6 -0.000000644 0.000000836 -0.000000014 16 6 -0.000000110 0.000000450 0.000000154 17 6 -0.000000102 0.000000254 0.000000079 18 6 -0.000000159 -0.000000015 -0.000000130 19 6 -0.000000443 -0.000001675 -0.000001047 20 6 -0.000000172 -0.000000504 -0.000000312 21 6 -0.000000030 -0.000000592 -0.000000257 22 6 -0.000000030 -0.000001096 -0.000000529 23 6 -0.000000275 -0.000001319 -0.000000718 24 6 -0.000000452 -0.000001141 -0.000000706 25 6 -0.000000386 -0.000000803 -0.000000592 26 6 -0.000000025 0.000000537 0.000000230 27 6 -0.000000199 0.000000334 0.000000010 28 6 -0.000000273 0.000000541 0.000000062 29 6 -0.000000122 0.000000901 0.000000339 30 6 0.000000087 0.000001094 0.000000534 31 6 0.000000113 0.000000921 0.000000440 32 1 0.000001020 -0.000001154 0.000000098 33 1 0.000000897 0.000000200 0.000000594 34 1 -0.000000181 -0.000000154 -0.000000153 35 1 -0.000000046 0.000000928 0.000000384 36 1 0.000000031 0.000000273 0.000000132 37 1 0.000000136 -0.000000448 -0.000000126 38 1 0.000000022 -0.000001169 -0.000000511 39 1 -0.000000631 -0.000001331 -0.000000955 40 1 -0.000000524 -0.000000598 -0.000000572 41 1 -0.000000339 0.000000040 -0.000000173 42 1 -0.000000159 0.000001038 0.000000368 43 1 0.000000199 0.000001391 0.000000735 44 1 0.000000634 0.000000445 0.000000580 45 1 0.000000547 0.000000087 0.000000337 46 1 -0.000000797 0.000000533 -0.000000227 47 1 -0.000000796 0.000001044 -0.000000016 48 1 -0.000000690 0.000000994 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000019 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= -2.77D-11 DEPred=-1.36D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.98242617D-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= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 -0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 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-0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78490 A8 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 -0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A19 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.591206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979467 6.699241 2 9 0 -1.993318 10.817168 2.790037 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083780 8.428249 4.480558 5 7 0 1.110904 11.214541 5.090711 6 7 0 2.125529 10.941215 5.939055 7 7 0 2.681280 12.651151 4.565564 8 7 0 -0.489327 7.380104 6.492308 9 7 0 3.766284 4.199795 11.972323 10 6 0 3.039744 11.827497 5.584270 11 6 0 1.459765 12.231655 4.281608 12 6 0 -0.109698 10.439041 5.114164 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369746 7.119391 3.455922 16 6 0 -1.475308 7.895678 5.810243 17 6 0 -2.183649 7.277657 8.054297 18 6 0 -0.864030 7.030402 7.772166 19 6 0 2.981166 4.681844 11.262194 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110578 6.362891 10.063664 22 6 0 0.820028 5.787040 10.912855 23 6 0 2.016334 5.273700 10.389927 24 6 0 2.265921 5.345690 9.012287 25 6 0 1.325496 5.920948 8.171945 26 6 0 0.071826 9.645959 2.730734 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493155 0.044166 30 6 0 -0.779366 10.860559 0.785696 31 6 0 -0.891913 10.436117 2.099971 32 1 0 3.997289 11.884480 6.084733 33 1 0 0.801797 12.632165 3.523091 34 1 0 0.898479 7.980577 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070013 8.960870 37 1 0 -1.020673 6.776274 10.485666 38 1 0 0.630843 5.739762 11.979823 39 1 0 3.190882 4.948677 8.607845 40 1 0 1.514000 5.969808 7.105386 41 1 0 1.960989 8.672032 2.421735 42 1 0 0.462294 10.806138 -0.986513 43 1 0 -1.565890 11.471808 0.357051 44 1 0 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6.346401 9.526117 4.977104 5.927561 18 C 2.543225 6.358970 8.775470 4.072177 5.347671 19 C 8.188863 11.582968 12.242064 7.976604 9.179390 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734470 10.829027 6.071514 7.054133 22 C 6.073827 9.959784 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204117 6.763245 8.012183 24 C 6.297186 9.316362 9.898625 5.606800 7.152359 25 C 4.981853 7.997027 8.962259 4.468929 6.128800 26 C 5.267968 2.374883 3.627077 2.359820 3.018216 27 C 6.424969 3.624374 2.348508 2.650338 3.666041 28 C 7.595402 4.078187 1.344839 4.035987 4.683678 29 C 7.844068 3.617362 2.352956 4.949732 5.155927 30 C 6.931797 2.343703 3.610226 4.799942 4.715037 31 C 5.611426 1.354431 4.068847 3.688101 3.682627 32 H 8.006680 6.919650 6.823290 4.796608 3.125399 33 H 6.777014 3.412367 5.102611 4.320783 2.136033 34 H 4.099366 4.781271 5.739732 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448618 7.257323 10.605958 6.040882 6.851083 37 H 4.423457 8.746290 11.360551 6.574122 7.303929 38 H 6.770109 10.822127 12.673217 7.979479 8.812691 39 H 7.122449 9.755102 9.735492 5.794981 7.480481 40 H 4.926403 7.377020 7.952414 3.621981 5.632817 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125369 43 H 7.374189 2.555516 4.510069 5.769515 5.444166 44 H 4.150766 2.316429 6.159329 3.361936 2.072205 45 H 3.497300 3.846046 6.772764 2.721191 2.044555 46 H 4.208512 4.651707 5.471312 2.630699 5.189939 47 H 3.463532 4.388896 6.572886 3.945792 5.962632 48 H 4.611344 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194517 11.289939 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975816 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434926 3.603324 3.376462 10.049168 3.473873 13 C 3.297988 4.422655 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051328 5.733608 15 C 5.743626 6.945681 3.172184 10.364937 6.792624 16 C 4.717829 6.437466 1.305063 8.894103 5.991323 17 C 6.038619 8.044453 2.306737 7.760532 7.354312 18 C 5.252829 7.378640 1.378670 6.862467 6.560370 19 C 8.261213 10.413675 6.486659 1.163213 9.127025 20 C 5.643479 7.883084 2.462904 5.393122 6.869679 21 C 6.555427 8.807144 3.732661 4.832392 7.736370 22 C 7.280696 9.532490 4.877858 3.510305 8.355122 23 C 7.207142 9.422957 5.089863 2.592214 8.191090 24 C 6.385481 8.562454 4.252120 3.510837 7.373189 25 C 5.552381 7.754983 2.871219 4.833496 6.672483 26 C 4.023520 4.382583 4.427012 11.345338 4.659433 27 C 4.397576 4.502674 5.181883 11.508991 4.787739 28 C 5.483272 5.080318 6.531367 12.821913 5.635118 29 C 6.175885 5.530412 7.208054 13.915186 6.306054 30 C 5.916251 5.428600 6.690524 13.790189 6.208614 31 C 4.909037 4.873729 5.365996 12.571947 5.434538 32 H 2.101061 2.151171 6.370655 9.683567 1.081944 33 H 3.232408 2.149318 6.169878 12.299698 3.147119 34 H 3.262190 5.057383 1.907183 8.163211 4.410037 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908768 8.932602 3.350793 7.717426 8.207886 37 H 6.922210 9.125034 4.073555 5.635898 8.125609 38 H 8.110491 10.341315 5.835951 3.493214 9.152399 39 H 6.645896 8.713658 4.891960 3.494513 7.515518 40 H 5.142877 7.242484 2.525493 5.647372 6.241330 41 H 4.189010 4.576921 4.923686 10.699239 4.595900 42 H 7.123770 6.257279 8.281066 14.916150 7.131733 43 H 6.713186 6.094332 7.452677 14.704720 6.975830 44 H 3.262786 3.955135 4.085944 10.978858 4.118085 45 H 2.525235 4.187278 2.767061 9.223660 3.752610 46 H 5.647845 6.985376 2.990124 9.638217 6.683623 47 H 6.642788 7.932572 3.470417 10.546430 7.752841 48 H 6.086691 6.954838 4.179220 11.326926 6.993684 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392949 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969530 2.522578 1.504342 2.481249 17 C 7.214551 4.789572 4.817716 3.915581 4.672531 18 C 6.681096 4.387802 4.270113 3.670762 4.346681 19 C 10.394367 8.972013 8.927985 8.919926 9.263366 20 C 7.400314 5.369019 5.282776 4.933532 5.478280 21 C 8.386927 6.411907 6.528315 6.146297 6.769052 22 C 9.269075 7.492017 7.594897 7.344595 7.885184 23 C 9.275476 7.683386 7.628970 7.543356 7.934263 24 C 8.393195 6.839675 6.597865 6.599029 6.872939 25 C 7.414700 5.641186 5.342656 5.237058 5.562506 26 C 3.319248 2.518466 1.525002 2.538023 2.997929 27 C 3.752300 3.588020 2.534615 3.622774 3.664303 28 C 4.416437 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372072 4.400201 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220233 6.637704 7.643415 33 H 1.081055 2.858693 3.601519 4.874300 5.925436 34 H 4.414295 2.665912 1.923667 2.470373 3.065771 35 H 4.906061 2.736169 2.168899 1.093365 2.154236 36 H 8.131691 5.747490 5.877008 4.951738 5.671654 37 H 8.625781 6.564966 6.820680 6.312892 7.046765 38 H 10.104172 8.352777 8.556451 8.275306 8.863556 39 H 8.646089 7.296830 6.938989 7.074721 7.214821 40 H 6.869307 5.155133 4.627023 4.613642 4.791254 41 H 4.047377 3.828738 2.726234 3.862668 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013392 5.081065 4.701136 5.099707 5.346494 44 H 2.717139 1.091095 2.189655 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732914 4.179014 46 H 6.091397 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429002 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853599 8.745243 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730873 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777551 7.956506 7.074032 8.928413 7.173694 33 H 5.731542 7.623350 7.225605 11.307120 8.092886 34 H 2.423351 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940740 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675481 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035283 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379884 5.139694 5.008904 9.885332 6.130769 45 H 2.556637 3.927248 3.540249 8.132811 4.485814 46 H 2.766988 4.796137 4.187585 8.573782 5.083941 47 H 2.690421 4.482092 4.395358 9.435868 5.582051 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922391 6.712241 27 C 8.698119 9.605305 9.359044 8.136730 7.052733 28 C 10.081368 10.988523 10.717452 9.472952 8.413588 29 C 10.846737 11.853571 11.708559 10.518363 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131641 31 C 8.978979 10.109975 10.189790 9.146829 7.884956 32 H 7.949491 8.401460 8.133959 7.370480 6.859931 33 H 9.105785 10.072968 10.137827 9.239462 8.180864 34 H 5.103130 5.998762 5.846267 4.729819 3.535621 35 H 6.804422 8.074365 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289006 4.291969 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662783 7.388702 6.406031 42 H 11.923802 12.919531 12.745442 11.534538 10.415736 43 H 11.065139 12.224327 12.325074 11.274981 10.012229 44 H 7.095269 8.254002 8.567305 7.791110 6.554741 45 H 5.426174 6.526800 6.825709 6.107298 4.917466 46 H 6.440692 7.428284 7.307526 6.150620 4.920046 47 H 6.779493 7.936288 8.091811 7.127126 5.814767 48 H 7.831953 8.934991 8.935006 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627571 5.616172 6.435973 7.197642 7.207263 33 H 3.174605 3.708370 4.122253 4.110025 3.623809 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340721 9.143865 10.514489 11.166437 10.527537 38 H 10.055671 10.629300 12.014886 12.850670 12.390307 39 H 8.144532 8.173838 9.455339 10.592926 10.578243 40 H 5.893346 6.117179 7.455031 8.467686 8.313690 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471505 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991175 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860999 8.761245 8.544456 5.215893 5.207856 37 H 9.150460 8.404875 9.278487 5.631481 6.818168 38 H 11.044727 9.156560 10.911038 7.022248 8.942662 39 H 9.441061 7.424403 9.518321 5.019092 8.084064 40 H 7.126746 6.495521 7.597833 2.752048 5.630496 41 H 3.369655 5.280520 4.270757 3.172617 4.523839 42 H 3.390749 7.978818 4.877106 6.933497 6.066688 43 H 2.136509 7.995349 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673730 3.644924 2.556438 45 H 4.109456 4.603099 3.785197 2.558546 3.022972 46 H 4.246879 7.426930 6.270682 2.645812 3.063032 47 H 4.426062 8.601739 6.839898 3.874001 2.512153 48 H 3.062202 7.887412 5.749557 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302942 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804044 10.085858 7.324204 5.425716 42 H 11.096142 12.249486 13.922012 11.567486 9.485515 43 H 9.734763 11.177394 13.144230 11.543557 9.235677 44 H 6.030593 7.107240 9.061284 8.306229 6.113456 45 H 4.832623 5.528784 7.345085 6.678500 4.606658 46 H 5.807055 6.876301 8.453199 6.377321 4.041515 47 H 5.372200 6.965006 8.864991 7.545807 5.158468 48 H 6.702992 8.111929 9.924023 8.087215 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089806 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904940 4.824722 48 H 3.557342 5.128179 4.538683 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660967582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2783 384. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000744 0.000000352 2 9 0.000000309 0.000001105 0.000000697 3 9 -0.000000474 0.000000341 -0.000000100 4 8 -0.000000133 -0.000000062 -0.000000090 5 7 0.000000787 -0.000000154 0.000000352 6 7 0.000000687 -0.000000558 0.000000174 7 7 0.000001060 -0.000000527 0.000000379 8 7 -0.000000222 0.000000038 -0.000000046 9 7 -0.000000448 -0.000002045 -0.000001185 10 6 0.000000949 -0.000000814 0.000000235 11 6 0.000000857 -0.000000130 0.000000469 12 6 0.000000567 0.000000205 0.000000393 13 6 -0.000000002 0.000000294 0.000000197 14 6 -0.000000164 0.000000689 0.000000151 15 6 -0.000000652 0.000000811 -0.000000017 16 6 -0.000000076 0.000000391 0.000000175 17 6 -0.000000006 0.000000265 0.000000112 18 6 -0.000000136 0.000000001 -0.000000191 19 6 -0.000000241 -0.000001791 -0.000000857 20 6 -0.000000190 -0.000000472 -0.000000348 21 6 -0.000000045 -0.000000643 -0.000000291 22 6 -0.000000141 -0.000001026 -0.000000502 23 6 -0.000000334 -0.000001282 -0.000000815 24 6 -0.000000469 -0.000001132 -0.000000818 25 6 -0.000000398 -0.000000729 -0.000000564 26 6 -0.000000060 0.000000535 0.000000252 27 6 -0.000000154 0.000000318 -0.000000024 28 6 -0.000000277 0.000000549 0.000000024 29 6 -0.000000130 0.000000897 0.000000362 30 6 0.000000116 0.000001079 0.000000511 31 6 0.000000087 0.000000947 0.000000413 32 1 0.000001047 -0.000001138 0.000000119 33 1 0.000000927 0.000000195 0.000000616 34 1 -0.000000181 -0.000000133 -0.000000168 35 1 -0.000000044 0.000000955 0.000000387 36 1 0.000000022 0.000000296 0.000000144 37 1 0.000000122 -0.000000461 -0.000000119 38 1 0.000000021 -0.000001186 -0.000000491 39 1 -0.000000610 -0.000001333 -0.000000955 40 1 -0.000000516 -0.000000603 -0.000000564 41 1 -0.000000337 0.000000044 -0.000000167 42 1 -0.000000162 0.000001037 0.000000378 43 1 0.000000203 0.000001385 0.000000739 44 1 0.000000640 0.000000479 0.000000569 45 1 0.000000523 0.000000032 0.000000335 46 1 -0.000000804 0.000000540 -0.000000233 47 1 -0.000000800 0.000001046 -0.000000007 48 1 -0.000000692 0.000000998 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000020 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= 2.73D-12 DEPred=-2.59D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.44605878D-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= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 -0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.281421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979476 6.699246 2 9 0 -1.993320 10.817166 2.790033 3 9 0 2.391331 9.345235 -0.041477 4 8 0 1.083779 8.428254 4.480560 5 7 0 1.110904 11.214543 5.090710 6 7 0 2.125522 10.941222 5.939065 7 7 0 2.681288 12.651144 4.565564 8 7 0 -0.489327 7.380107 6.492309 9 7 0 3.766284 4.199787 11.972318 10 6 0 3.039742 11.827498 5.584280 11 6 0 1.459775 12.231649 4.281601 12 6 0 -0.109700 10.439046 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344518 4.379680 15 6 0 -1.369748 7.119392 3.455925 16 6 0 -1.475307 7.895683 5.810246 17 6 0 -2.183647 7.277664 8.054301 18 6 0 -0.864029 7.030406 7.772168 19 6 0 2.981167 4.681838 11.262190 20 6 0 0.123641 6.433673 8.681928 21 6 0 -0.110583 6.362876 10.063663 22 6 0 0.820023 5.787024 10.912853 23 6 0 2.016335 5.273697 10.389925 24 6 0 2.265928 5.345702 9.012287 25 6 0 1.325503 5.920962 8.171946 26 6 0 0.071825 9.645958 2.730732 27 6 0 1.188355 9.284800 1.974629 28 6 0 1.303023 9.709452 0.659610 29 6 0 0.339171 10.493149 0.044162 30 6 0 -0.779368 10.860553 0.785692 31 6 0 -0.891915 10.436115 2.099968 32 1 0 3.997283 11.884483 6.084750 33 1 0 0.801813 12.632154 3.523075 34 1 0 0.898477 7.980582 5.330081 35 1 0 -2.210878 8.979446 4.143990 36 1 0 -2.733842 7.070022 8.960874 37 1 0 -1.020683 6.776248 10.485666 38 1 0 0.630833 5.739733 11.979819 39 1 0 3.190893 4.948699 8.607844 40 1 0 1.514011 5.969834 7.105388 41 1 0 1.960988 8.672033 2.421736 42 1 0 0.462292 10.806129 -0.986517 43 1 0 -1.565893 11.471800 0.357046 44 1 0 -0.941703 11.087874 4.836165 45 1 0 -0.251748 10.115186 6.146548 46 1 0 -0.490046 6.497027 3.635563 47 1 0 -2.265126 6.519468 3.637556 48 1 0 -1.371478 7.427379 2.407527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927426 0.000000 3 F 8.717688 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447014 3.884229 5.610094 2.852443 0.000000 6 N 5.938697 5.186199 6.195540 3.086661 1.350503 7 N 7.633026 5.326157 5.677846 4.515757 2.192192 8 N 2.556052 5.270885 7.406098 2.760509 4.384989 9 N 9.349224 12.699493 13.141439 9.011227 10.179115 10 C 7.218942 5.844682 6.183139 4.074168 2.083204 11 C 6.596125 4.018632 5.280926 3.827110 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879163 2.439833 3.848521 15 C 3.715539 3.808647 5.597492 2.963577 5.059290 16 C 1.737227 4.233803 7.162036 2.932681 4.268613 17 C 1.714637 6.346402 9.526117 4.977103 5.927559 18 C 2.543225 6.358972 8.775469 4.072176 5.347671 19 C 8.188864 11.582972 12.242062 7.976605 9.179394 20 C 3.982864 7.642707 9.471928 4.748865 6.060384 21 C 4.699270 8.734478 10.829031 6.071518 7.054145 22 C 6.073826 9.959791 11.624424 6.958452 7.964918 23 C 6.764675 10.225739 11.204115 6.763245 8.012186 24 C 6.297186 9.316360 9.898618 5.606795 7.152352 25 C 4.981853 7.997024 8.962252 4.468924 6.128790 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683680 29 C 7.844068 3.617362 2.352956 4.949732 5.155931 30 C 6.931797 2.343703 3.610226 4.799942 4.715042 31 C 5.611426 1.354431 4.068847 3.688101 3.682632 32 H 8.006670 6.919657 6.823307 4.796609 3.125399 33 H 6.777019 3.412375 5.102591 4.320771 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292979 6.231554 3.357358 4.114144 36 H 2.448617 7.257324 10.605957 6.040881 6.851080 37 H 4.423457 8.746303 11.360558 6.574130 7.303949 38 H 6.770108 10.822138 12.673222 7.979486 8.812708 39 H 7.122450 9.755097 9.735481 5.794973 7.480467 40 H 4.926404 7.377012 7.952403 3.621968 5.632797 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877530 4.504718 2.597788 5.994119 6.125373 43 H 7.374190 2.555516 4.510069 5.769515 5.444172 44 H 4.150769 2.316428 6.159326 3.361936 2.072205 45 H 3.497295 3.846043 6.772765 2.721193 2.044554 46 H 4.208513 4.651705 5.471312 2.630700 5.189938 47 H 3.463534 4.388894 6.572887 3.945793 5.962632 48 H 4.611345 3.467515 4.882062 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445850 0.000000 9 N 9.194520 11.289937 7.632506 0.000000 10 C 1.321801 1.358184 5.749620 9.975815 0.000000 11 C 2.203544 1.322387 5.676591 11.356845 2.087248 12 C 2.434925 3.603324 3.376466 10.049176 3.473873 13 C 3.297992 4.422653 2.970481 10.011693 4.295826 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945680 3.172183 10.364934 6.792625 16 C 4.717825 6.437463 1.305062 8.894103 5.991319 17 C 6.038610 8.044449 2.306736 7.760533 7.354304 18 C 5.252824 7.378637 1.378670 6.862468 6.560363 19 C 8.261215 10.413672 6.486659 1.163213 9.127023 20 C 5.643476 7.883081 2.462904 5.393122 6.869674 21 C 6.555434 8.807153 3.732663 4.832393 7.736376 22 C 7.280704 9.532499 4.877859 3.510305 8.355128 23 C 7.207143 9.422954 5.089863 2.592214 8.191086 24 C 6.385471 8.562438 4.252119 3.510837 7.373174 25 C 5.552369 7.754966 2.871217 4.833496 6.672466 26 C 4.023528 4.382584 4.427012 11.345339 4.659440 27 C 4.397587 4.502673 5.181883 11.508991 4.787748 28 C 5.483285 5.080319 6.531367 12.821912 5.635130 29 C 6.175896 5.530418 7.208054 13.915186 6.306066 30 C 5.916261 5.428608 6.690524 13.790191 6.208625 31 C 4.909045 4.873736 5.365997 12.571949 5.434547 32 H 2.101061 2.151171 6.370650 9.683562 1.081944 33 H 3.232408 2.149318 6.169878 12.299700 3.147119 34 H 3.262191 5.057376 1.907183 8.163213 4.410034 35 H 5.086769 6.131263 3.322082 10.947800 6.144497 36 H 6.908757 8.932598 3.350793 7.717427 8.207876 37 H 6.922224 9.125053 4.073559 5.635898 8.125624 38 H 8.110504 10.341332 5.835952 3.493214 9.152412 39 H 6.645881 8.713632 4.891958 3.494514 7.515495 40 H 5.142854 7.242454 2.525490 5.647372 6.241302 41 H 4.189021 4.576915 4.923686 10.699238 4.595906 42 H 7.123782 6.257285 8.281066 14.916150 7.131747 43 H 6.713196 6.094343 7.452678 14.704722 6.975842 44 H 3.262784 3.955136 4.085951 10.978869 4.118085 45 H 2.525232 4.187278 2.767066 9.223672 3.752608 46 H 5.647848 6.985372 2.990122 9.638213 6.683624 47 H 6.642789 7.932570 3.470415 10.546426 7.752841 48 H 6.086696 6.954837 4.179219 11.326923 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214551 4.789574 4.817716 3.915581 4.672531 18 C 6.681096 4.387806 4.270114 3.670762 4.346680 19 C 10.394368 8.972022 8.927988 8.919926 9.263363 20 C 7.400314 5.369025 5.282778 4.933532 5.478278 21 C 8.386939 6.411922 6.528322 6.146299 6.769048 22 C 9.269087 7.492031 7.594903 7.344597 7.885180 23 C 9.275477 7.683394 7.628972 7.543356 7.934261 24 C 8.393183 6.839675 6.597863 6.599028 6.872937 25 C 7.414687 5.641183 5.342652 5.237056 5.562505 26 C 3.319246 2.518466 1.525002 2.538023 2.997928 27 C 3.752293 3.588020 2.534616 3.622774 3.664303 28 C 4.416431 4.729811 3.809708 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093404 30 C 4.372075 4.400200 3.851722 4.424443 4.634110 31 C 3.676127 3.114037 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220236 6.637703 7.643417 33 H 1.081055 2.858694 3.601513 4.874299 5.925431 34 H 4.414288 2.665913 1.923667 2.470372 3.065771 35 H 4.906063 2.736168 2.168898 1.093365 2.154236 36 H 8.131692 5.747491 5.877008 4.951738 5.671654 37 H 8.625803 6.564987 6.820691 6.312896 7.046761 38 H 10.104190 8.352796 8.556460 8.275309 8.863551 39 H 8.646069 7.296825 6.938983 7.074718 7.214820 40 H 6.869282 5.155122 4.627013 4.613638 4.791256 41 H 4.047367 3.828738 2.726234 3.862668 3.817596 42 H 5.547985 6.138419 5.438442 6.176502 6.056706 43 H 5.013399 5.081065 4.701136 5.099707 5.346492 44 H 2.717141 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091392 4.227344 2.788595 2.170440 1.092467 47 H 6.849722 4.710554 3.515002 2.171265 1.092978 48 H 5.882955 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290410 6.763002 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730874 9.097430 31 C 4.534347 6.862832 6.616153 11.491683 7.770012 32 H 6.777546 7.956495 7.074023 8.928408 7.173686 33 H 5.731543 7.623355 7.225607 11.307122 8.092889 34 H 2.423349 4.173123 3.158014 7.099945 3.772026 35 H 2.119437 4.264661 4.333178 9.802833 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829013 2.741430 2.729873 4.583050 2.163401 38 H 6.866410 5.069144 4.648093 2.675482 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035286 2.687840 4.592438 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897543 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787499 8.671945 13.627234 9.876281 44 H 3.379889 5.139701 5.008912 9.885343 6.130778 45 H 2.556636 3.927249 3.540253 8.132823 4.485823 46 H 2.766988 4.796136 4.187584 8.573778 5.083938 47 H 2.690421 4.482091 4.395356 9.435864 5.582048 48 H 3.436362 5.706846 5.403190 10.241512 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036403 9.077349 9.031114 7.922387 6.712236 27 C 8.698123 9.605309 9.359044 8.136724 7.052727 28 C 10.081372 10.988527 10.717451 9.472946 8.413582 29 C 10.846742 11.853576 11.708559 10.518358 9.377559 30 C 10.332334 11.439324 11.457321 10.361673 9.131637 31 C 8.978986 10.109981 10.189792 9.146826 7.884952 32 H 7.949494 8.401462 8.133952 7.370463 6.859911 33 H 9.105801 10.072982 10.137829 9.239451 8.180853 34 H 5.103134 5.998766 5.846268 4.729815 3.535616 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252794 5.275713 5.289009 4.291972 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247585 9.040140 8.662781 7.388696 6.406024 42 H 11.923807 12.919535 12.745441 11.534533 10.415730 43 H 11.065146 12.224334 12.325076 11.274978 10.012225 44 H 7.095287 8.254019 8.567315 7.791112 6.554742 45 H 5.426191 6.526817 6.825720 6.107301 4.917466 46 H 6.440688 7.428279 7.307522 6.150618 4.920045 47 H 6.779486 7.936282 8.091807 7.127125 5.814768 48 H 7.831950 8.934988 8.935004 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616184 6.435988 7.197659 7.207277 33 H 3.174595 3.708353 4.122236 4.110014 3.623806 34 H 3.195848 3.611658 4.996594 5.879349 5.635678 35 H 2.766273 4.044027 5.002131 5.059905 4.106818 36 H 7.302183 8.312430 9.600722 10.033392 9.220721 37 H 8.340731 9.143874 10.514498 11.166447 10.527548 38 H 10.055679 10.629306 12.014892 12.850678 12.390316 39 H 8.144524 8.173829 9.455330 10.592917 10.578235 40 H 5.893336 6.117168 7.455020 8.467676 8.313680 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745761 3.997075 4.937859 4.995760 4.060093 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653411 4.731920 5.436428 5.219754 47 H 4.007320 4.726406 5.637007 5.956927 5.402372 48 H 2.666399 3.192203 3.926325 4.232111 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434950 5.041088 4.991166 0.000000 35 H 2.835414 7.123697 4.775367 3.474569 0.000000 36 H 7.860999 8.761231 8.544462 5.215891 5.207856 37 H 9.150471 8.404886 9.278513 5.631487 6.818173 38 H 11.044737 9.156570 10.911059 7.022254 8.942665 39 H 9.441055 7.424377 9.518302 5.019085 8.084061 40 H 7.126737 6.495492 7.597809 2.752036 5.630492 41 H 3.369656 5.280531 4.270737 3.172618 4.523840 42 H 3.390749 7.978836 4.877096 6.933497 6.066689 43 H 2.136509 7.995363 4.120218 6.556890 4.579169 44 H 2.813190 5.156271 2.673734 3.644926 2.556439 45 H 4.109455 4.603097 3.785199 2.558549 3.022967 46 H 4.246877 7.426933 6.270673 2.645812 3.063032 47 H 4.426060 8.601739 6.839895 3.874001 2.512153 48 H 3.062200 7.887417 5.749551 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764189 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804052 10.085863 7.324194 5.425704 42 H 11.096142 12.249495 13.922020 11.567477 9.485504 43 H 9.734764 11.177406 13.144240 11.543550 9.235668 44 H 6.030599 7.107265 9.061306 8.306226 6.113448 45 H 4.832623 5.528807 7.345106 6.678499 4.606650 46 H 5.807055 6.876296 8.453193 6.377320 4.041518 47 H 5.372200 6.964997 8.864983 7.545809 5.158473 48 H 6.702992 8.111927 9.924020 8.087213 5.702665 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482340 5.996182 4.538669 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494510 6.390535 6.054296 4.766688 4.410545 47 H 4.896100 6.869958 5.981327 4.904941 4.824720 48 H 3.557344 5.128177 4.538680 4.413866 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660440816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000015 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3479 128. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 581. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000000714 0.000000287 2 9 0.000000328 0.000001108 0.000000650 3 9 -0.000000433 0.000000329 -0.000000147 4 8 -0.000000179 -0.000000030 -0.000000118 5 7 0.000000612 -0.000000113 0.000000293 6 7 0.000000871 -0.000000663 0.000000244 7 7 0.000000981 -0.000000546 0.000000423 8 7 -0.000000185 0.000000078 -0.000000131 9 7 -0.000000359 -0.000002090 -0.000001103 10 6 0.000000973 -0.000000737 0.000000178 11 6 0.000000996 -0.000000050 0.000000456 12 6 0.000000413 0.000000129 0.000000354 13 6 0.000000067 0.000000341 0.000000095 14 6 -0.000000201 0.000000665 0.000000222 15 6 -0.000000642 0.000000819 -0.000000016 16 6 -0.000000229 0.000000529 -0.000000000 17 6 -0.000000034 0.000000288 0.000000077 18 6 -0.000000119 -0.000000117 0.000000092 19 6 -0.000000499 -0.000001646 -0.000001104 20 6 -0.000000199 -0.000000478 -0.000000282 21 6 -0.000000018 -0.000000642 -0.000000360 22 6 -0.000000052 -0.000001056 -0.000000538 23 6 -0.000000287 -0.000001314 -0.000000684 24 6 -0.000000450 -0.000001161 -0.000000745 25 6 -0.000000425 -0.000000737 -0.000000537 26 6 0.000000026 0.000000539 0.000000166 27 6 -0.000000311 0.000000370 0.000000080 28 6 -0.000000245 0.000000491 0.000000152 29 6 -0.000000100 0.000000915 0.000000281 30 6 0.000000024 0.000001121 0.000000555 31 6 0.000000173 0.000000849 0.000000561 32 1 0.000001014 -0.000001160 0.000000085 33 1 0.000000935 0.000000167 0.000000672 34 1 -0.000000142 -0.000000150 -0.000000163 35 1 -0.000000020 0.000000918 0.000000412 36 1 0.000000037 0.000000280 0.000000152 37 1 0.000000153 -0.000000437 -0.000000125 38 1 0.000000037 -0.000001154 -0.000000513 39 1 -0.000000631 -0.000001350 -0.000000956 40 1 -0.000000523 -0.000000624 -0.000000594 41 1 -0.000000349 0.000000052 -0.000000194 42 1 -0.000000156 0.000001047 0.000000343 43 1 0.000000186 0.000001404 0.000000719 44 1 0.000000663 0.000000451 0.000000604 45 1 0.000000551 0.000000081 0.000000363 46 1 -0.000000809 0.000000538 -0.000000241 47 1 -0.000000796 0.000001040 -0.000000012 48 1 -0.000000694 0.000000991 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000032 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.36D-11 DEPred=-2.28D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.86776271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 -0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 -0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11248 D5 1.28194 -0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11646 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55452 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59163 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63010 D20 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.873813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965480 7.979468 6.699240 2 9 0 -1.993318 10.817166 2.790037 3 9 0 2.391337 9.345246 -0.041474 4 8 0 1.083782 8.428249 4.480558 5 7 0 1.110900 11.214543 5.090711 6 7 0 2.125530 10.941216 5.939049 7 7 0 2.681267 12.651164 4.565566 8 7 0 -0.489326 7.380100 6.492306 9 7 0 3.766280 4.199788 11.972323 10 6 0 3.039739 11.827505 5.584265 11 6 0 1.459753 12.231663 4.281613 12 6 0 -0.109699 10.439038 5.114165 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352526 8.344511 4.379676 15 6 0 -1.369741 7.119387 3.455920 16 6 0 -1.475307 7.895675 5.810241 17 6 0 -2.183647 7.277660 8.054297 18 6 0 -0.864029 7.030402 7.772165 19 6 0 2.981163 4.681839 11.262194 20 6 0 0.123640 6.433671 8.681927 21 6 0 -0.110569 6.362909 10.063666 22 6 0 0.820036 5.787057 10.912858 23 6 0 2.016331 5.273697 10.389927 24 6 0 2.265911 5.345668 9.012285 25 6 0 1.325487 5.920927 8.171942 26 6 0 0.071828 9.645959 2.730735 27 6 0 1.188359 9.284803 1.974631 28 6 0 1.303028 9.709460 0.659613 29 6 0 0.339176 10.493158 0.044167 30 6 0 -0.779364 10.860560 0.785698 31 6 0 -0.891912 10.436117 2.099972 32 1 0 3.997287 11.884489 6.084724 33 1 0 0.801779 12.632175 3.523101 34 1 0 0.898481 7.980574 5.330078 35 1 0 -2.210875 8.979438 4.143986 36 1 0 -2.733842 7.070017 8.960871 37 1 0 -1.020656 6.776309 10.485670 38 1 0 0.630858 5.739795 11.979827 39 1 0 3.190864 4.948638 8.607840 40 1 0 1.513984 5.969773 7.105381 41 1 0 1.960992 8.672035 2.421736 42 1 0 0.462298 10.806142 -0.986511 43 1 0 -1.565889 11.471808 0.357053 44 1 0 -0.941707 11.087862 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490040 6.497022 3.635559 47 1 0 -2.265119 6.519462 3.637547 48 1 0 -1.371469 7.427375 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927423 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447013 3.884222 5.610091 2.852448 0.000000 6 N 5.938706 5.186191 6.195517 3.086656 1.350503 7 N 7.633024 5.326142 5.677850 4.515772 2.192192 8 N 2.556052 5.270883 7.406099 2.760510 4.384992 9 N 9.349223 12.699489 13.141443 9.011227 10.179116 10 C 7.218949 5.844669 6.183121 4.074173 2.083204 11 C 6.596118 4.018619 5.280941 3.827126 1.345686 12 C 4.088696 3.015389 5.833711 2.422628 1.446312 13 C 4.036803 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848522 15 C 3.715541 3.808650 5.597492 2.963575 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268615 17 C 1.714637 6.346398 9.526117 4.977104 5.927558 18 C 2.543225 6.358968 8.775470 4.072177 5.347671 19 C 8.188863 11.582967 12.242066 7.976605 9.179396 20 C 3.982864 7.642703 9.471930 4.748865 6.060384 21 C 4.699271 8.734462 10.829023 6.071507 7.054121 22 C 6.073827 9.959777 11.624418 6.958443 7.964898 23 C 6.764674 10.225735 11.204118 6.763245 8.012187 24 C 6.297185 9.316366 9.898632 5.606807 7.152376 25 C 4.981852 7.997032 8.962266 4.468938 6.128818 26 C 5.267966 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683676 29 C 7.844067 3.617362 2.352956 4.949732 5.155924 30 C 6.931795 2.343703 3.610226 4.799942 4.715034 31 C 5.611424 1.354431 4.068847 3.688101 3.682624 32 H 8.006681 6.919645 6.823280 4.796609 3.125399 33 H 6.777004 3.412361 5.102627 4.320793 2.136033 34 H 4.099366 4.781272 5.739732 0.977974 3.249765 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257320 10.605958 6.040881 6.851079 37 H 4.423458 8.746277 11.360541 6.574111 7.303905 38 H 6.770110 10.822118 12.673210 7.979471 8.812674 39 H 7.122448 9.755111 9.735505 5.794993 7.480509 40 H 4.926401 7.377030 7.952428 3.621998 5.632849 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125365 43 H 7.374187 2.555516 4.510069 5.769515 5.444162 44 H 4.150757 2.316429 6.159331 3.361936 2.072205 45 H 3.497297 3.846047 6.772763 2.721190 2.044555 46 H 4.208515 4.651709 5.471315 2.630698 5.189940 47 H 3.463537 4.388896 6.572887 3.945792 5.962632 48 H 4.611347 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452541 6.445859 0.000000 9 N 9.194526 11.289953 7.632506 0.000000 10 C 1.321801 1.358184 5.749631 9.975831 0.000000 11 C 2.203544 1.322386 5.676596 11.356853 2.087248 12 C 2.434926 3.603324 3.376462 10.049168 3.473873 13 C 3.297987 4.422657 2.970480 10.011691 4.295825 14 C 4.612092 5.903668 2.477581 10.051327 5.733609 15 C 5.743625 6.945684 3.172182 10.364935 6.792624 16 C 4.717832 6.437468 1.305062 8.894102 5.991326 17 C 6.038620 8.044450 2.306737 7.760531 7.354313 18 C 5.252833 7.378643 1.378670 6.862467 6.560374 19 C 8.261222 10.413688 6.486658 1.163213 9.127039 20 C 5.643484 7.883090 2.462904 5.393121 6.869686 21 C 6.555418 8.807133 3.732659 4.832392 7.736361 22 C 7.280690 9.532484 4.877857 3.510305 8.355117 23 C 7.207150 9.422968 5.089862 2.592214 8.191102 24 C 6.385503 8.562482 4.252121 3.510837 7.373218 25 C 5.552404 7.755010 2.871221 4.833496 6.672511 26 C 4.023514 4.382583 4.427012 11.345338 4.659429 27 C 4.397568 4.502677 5.181883 11.508992 4.787735 28 C 5.483263 5.080318 6.531367 12.821915 5.635112 29 C 6.175876 5.530409 7.208054 13.915187 6.306045 30 C 5.916244 5.428594 6.690524 13.790190 6.208606 31 C 4.909032 4.873725 5.365996 12.571947 5.434532 32 H 2.101061 2.151171 6.370663 9.683585 1.081944 33 H 3.232408 2.149318 6.169881 12.299706 3.147119 34 H 3.262192 5.057392 1.907184 8.163212 4.410043 35 H 5.086771 6.131260 3.322081 10.947799 6.144497 36 H 6.908769 8.932598 3.350793 7.717424 8.207886 37 H 6.922189 9.125008 4.073552 5.635899 8.125586 38 H 8.110477 10.341299 5.835949 3.493214 9.152384 39 H 6.645930 8.713700 4.891962 3.494513 7.515561 40 H 5.142914 7.242526 2.525497 5.647372 6.241374 41 H 4.189003 4.576928 4.923687 10.699241 4.595898 42 H 7.123761 6.257275 8.281066 14.916152 7.131724 43 H 6.713180 6.094325 7.452677 14.704720 6.975821 44 H 3.262787 3.955133 4.085942 10.978857 4.118085 45 H 2.525237 4.187278 2.767060 9.223658 3.752611 46 H 5.647843 6.985382 2.990122 9.638214 6.683625 47 H 6.642788 7.932574 3.470416 10.546428 7.752842 48 H 6.086688 6.954839 4.179219 11.326923 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392952 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901116 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969529 2.522578 1.504342 2.481249 17 C 7.214546 4.789567 4.817714 3.915581 4.672533 18 C 6.681096 4.387799 4.270112 3.670762 4.346681 19 C 10.394376 8.972013 8.927986 8.919926 9.263364 20 C 7.400317 5.369017 5.282776 4.933532 5.478280 21 C 8.386914 6.411895 6.528308 6.146295 6.769053 22 C 9.269067 7.492007 7.594891 7.344593 7.885185 23 C 9.275483 7.683386 7.628970 7.543355 7.934262 24 C 8.393216 6.839684 6.597871 6.599030 6.872935 25 C 7.414721 5.641196 5.342663 5.237060 5.562502 26 C 3.319251 2.518466 1.525002 2.538023 2.997929 27 C 3.752306 3.588020 2.534615 3.622774 3.664304 28 C 4.416441 4.729811 3.809707 4.770107 4.655266 29 C 4.715298 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400200 3.851722 4.424443 4.634113 31 C 3.676122 3.114037 2.564714 3.127944 3.614915 32 H 3.132222 4.460789 5.220232 6.637705 7.643415 33 H 1.081055 2.858693 3.601524 4.874302 5.925441 34 H 4.414302 2.665913 1.923667 2.470373 3.065769 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131685 5.747485 5.877007 4.951738 5.671657 37 H 8.625755 6.564944 6.820667 6.312887 7.046768 38 H 10.104154 8.352762 8.556443 8.275303 8.863558 39 H 8.646123 7.296847 6.939000 7.074724 7.214815 40 H 6.869343 5.155154 4.627037 4.613645 4.791247 41 H 4.047386 3.828738 2.726234 3.862668 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056709 43 H 5.013388 5.081065 4.701136 5.099707 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223401 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091403 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882960 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722659 3.028528 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944583 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247906 5.756127 10.290409 6.763000 27 C 4.872032 7.236118 6.550270 10.519518 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553382 12.907193 9.546559 30 C 5.875450 8.224459 7.967936 12.730873 9.097429 31 C 4.534345 6.862829 6.616151 11.491681 7.770010 32 H 6.777555 7.956510 7.074038 8.928430 7.173704 33 H 5.731541 7.623342 7.225603 11.307127 8.092887 34 H 2.423351 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829008 2.741436 2.729872 4.583051 2.163400 38 H 6.866407 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883547 4.634031 2.675958 3.408617 40 H 3.784487 4.035280 2.687839 4.592438 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897545 42 H 7.643361 10.059196 9.629630 13.924171 10.616586 43 H 6.521824 8.787496 8.671943 13.627232 9.876278 44 H 3.379880 5.139686 5.008898 9.885330 6.130764 45 H 2.556637 3.927243 3.540245 8.132809 4.485811 46 H 2.766988 4.796139 4.187585 8.573779 5.083940 47 H 2.690422 4.482096 4.395359 9.435866 5.582052 48 H 3.436362 5.706848 5.403191 10.241513 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036390 9.077338 9.031112 7.922397 6.712247 27 C 8.698113 9.605300 9.359045 8.136737 7.052740 28 C 10.081363 10.988519 10.717453 9.472959 8.413595 29 C 10.846731 11.853566 11.708559 10.518369 9.377571 30 C 10.332321 11.439313 11.457319 10.361683 9.131647 31 C 8.978972 10.109969 10.189789 9.146834 7.884962 32 H 7.949485 8.401457 8.133974 7.370513 6.859962 33 H 9.105771 10.072958 10.137832 9.239481 8.180883 34 H 5.103124 5.998758 5.846267 4.729825 3.535629 35 H 6.804420 8.074363 8.403188 7.546273 6.171287 36 H 2.932187 4.252797 5.275710 5.289003 4.291965 37 H 1.085009 2.132899 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247577 9.040134 8.662784 7.388709 6.406039 42 H 11.923796 12.919526 12.745442 11.534544 10.415742 43 H 11.065132 12.224322 12.325074 11.274986 10.012234 44 H 7.095254 8.253989 8.567302 7.791117 6.554749 45 H 5.426159 6.526788 6.825707 6.107305 4.917475 46 H 6.440694 7.428285 7.307523 6.150614 4.920040 47 H 6.779499 7.936293 8.091810 7.127119 5.814760 48 H 7.831953 8.934991 8.935004 7.822207 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435963 7.197632 7.207254 33 H 3.174612 3.708383 4.122266 4.110034 3.623812 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106817 36 H 7.302182 8.312430 9.600721 10.033391 9.220719 37 H 8.340709 9.143854 10.514479 11.166426 10.527525 38 H 10.055662 10.629292 12.014878 12.850662 12.390298 39 H 8.144543 8.173850 9.455351 10.592937 10.578253 40 H 5.893359 6.117193 7.455044 8.467699 8.313702 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490917 5.717378 6.142569 5.438083 46 H 3.324185 3.653414 4.731924 5.436432 5.219759 47 H 4.007321 4.726407 5.637007 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471499 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041095 4.991183 0.000000 35 H 2.835413 7.123697 4.775361 3.474570 0.000000 36 H 7.860996 8.761248 8.544446 5.215893 5.207856 37 H 9.150447 8.404854 9.278459 5.631471 6.818163 38 H 11.044718 9.156547 10.911019 7.022241 8.942659 39 H 9.441071 7.424451 9.518353 5.019102 8.084067 40 H 7.126758 6.495568 7.597866 2.752066 5.630499 41 H 3.369655 5.280515 4.270772 3.172617 4.523839 42 H 3.390749 7.978806 4.877115 6.933497 6.066687 43 H 2.136509 7.995339 4.120215 6.556890 4.579168 44 H 2.813194 5.156273 2.673726 3.644924 2.556437 45 H 4.109457 4.603101 3.785194 2.558545 3.022975 46 H 4.246881 7.426932 6.270690 2.645810 3.063032 47 H 4.426062 8.601740 6.839900 3.874000 2.512152 48 H 3.062203 7.887409 5.749563 3.741662 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312203 0.000000 38 H 4.712196 2.456495 0.000000 39 H 6.302937 4.960194 4.306954 0.000000 40 H 4.764179 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804035 10.085851 7.324217 5.425732 42 H 11.096141 12.249475 13.922004 11.567498 9.485527 43 H 9.734761 11.177382 13.144221 11.543567 9.235688 44 H 6.030584 7.107215 9.061266 8.306243 6.113473 45 H 4.832618 5.528760 7.345067 6.678515 4.606678 46 H 5.807057 6.876305 8.453201 6.377313 4.041505 47 H 5.372205 6.965016 8.864998 7.545797 5.158454 48 H 6.702995 8.111931 9.924024 8.087210 5.702659 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538673 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494511 6.390540 6.054300 4.766686 4.410544 47 H 4.896099 6.869960 5.981329 4.904938 4.824723 48 H 3.557341 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660219597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000019 0.000000744 0.000000354 2 9 0.000000325 0.000001099 0.000000688 3 9 -0.000000459 0.000000333 -0.000000110 4 8 -0.000000132 -0.000000079 -0.000000096 5 7 0.000000869 -0.000000213 0.000000408 6 7 0.000000579 -0.000000478 0.000000124 7 7 0.000001182 -0.000000453 0.000000319 8 7 -0.000000173 0.000000049 -0.000000046 9 7 -0.000000397 -0.000002081 -0.000001140 10 6 0.000000940 -0.000000891 0.000000274 11 6 0.000000715 -0.000000219 0.000000521 12 6 0.000000591 0.000000248 0.000000378 13 6 0.000000001 0.000000314 0.000000226 14 6 -0.000000151 0.000000638 0.000000148 15 6 -0.000000678 0.000000825 -0.000000034 16 6 -0.000000117 0.000000412 0.000000243 17 6 -0.000000024 0.000000284 0.000000130 18 6 -0.000000116 -0.000000001 -0.000000260 19 6 -0.000000497 -0.000001620 -0.000001086 20 6 -0.000000191 -0.000000464 -0.000000418 21 6 -0.000000036 -0.000000664 -0.000000203 22 6 -0.000000029 -0.000001090 -0.000000533 23 6 -0.000000209 -0.000001360 -0.000000731 24 6 -0.000000475 -0.000001134 -0.000000655 25 6 -0.000000351 -0.000000735 -0.000000572 26 6 -0.000000041 0.000000510 0.000000234 27 6 -0.000000174 0.000000320 -0.000000001 28 6 -0.000000301 0.000000569 0.000000011 29 6 -0.000000117 0.000000882 0.000000353 30 6 0.000000103 0.000001080 0.000000537 31 6 0.000000076 0.000000954 0.000000415 32 1 0.000001060 -0.000001128 0.000000121 33 1 0.000000933 0.000000224 0.000000595 34 1 -0.000000202 -0.000000108 -0.000000172 35 1 -0.000000040 0.000000967 0.000000382 36 1 -0.000000013 0.000000290 0.000000138 37 1 0.000000105 -0.000000473 -0.000000115 38 1 0.000000002 -0.000001181 -0.000000523 39 1 -0.000000637 -0.000001310 -0.000000967 40 1 -0.000000509 -0.000000603 -0.000000558 41 1 -0.000000336 0.000000045 -0.000000164 42 1 -0.000000164 0.000001038 0.000000381 43 1 0.000000207 0.000001385 0.000000733 44 1 0.000000655 0.000000475 0.000000599 45 1 0.000000528 0.000000029 0.000000298 46 1 -0.000000794 0.000000542 -0.000000227 47 1 -0.000000793 0.000001043 -0.000000011 48 1 -0.000000693 0.000000987 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000036 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= 4.41D-11 DEPred=-8.87D-12 R=-4.97D+00 Trust test=-4.97D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.43945281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063657D-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 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 -0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.082420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979473 6.699245 2 9 0 -1.993320 10.817168 2.790034 3 9 0 2.391329 9.345234 -0.041479 4 8 0 1.083779 8.428253 4.480559 5 7 0 1.110906 11.214543 5.090710 6 7 0 2.125523 10.941221 5.939065 7 7 0 2.681292 12.651141 4.565562 8 7 0 -0.489327 7.380108 6.492310 9 7 0 3.766285 4.199791 11.972319 10 6 0 3.039744 11.827495 5.584279 11 6 0 1.459777 12.231647 4.281600 12 6 0 -0.109698 10.439046 5.114161 13 6 0 -0.053195 9.196325 4.182570 14 6 0 -1.352529 8.344518 4.379680 15 6 0 -1.369749 7.119393 3.455925 16 6 0 -1.475308 7.895683 5.810246 17 6 0 -2.183648 7.277662 8.054300 18 6 0 -0.864029 7.030405 7.772168 19 6 0 2.981167 4.681842 11.262191 20 6 0 0.123641 6.433673 8.681928 21 6 0 -0.110585 6.362872 10.063663 22 6 0 0.820021 5.787020 10.912852 23 6 0 2.016335 5.273699 10.389925 24 6 0 2.265930 5.345708 9.012289 25 6 0 1.325505 5.920967 8.171948 26 6 0 0.071824 9.645959 2.730732 27 6 0 1.188354 9.284799 1.974628 28 6 0 1.303021 9.709452 0.659609 29 6 0 0.339170 10.493149 0.044162 30 6 0 -0.779369 10.860554 0.785693 31 6 0 -0.891915 10.436116 2.099969 32 1 0 3.997286 11.884480 6.084749 33 1 0 0.801816 12.632153 3.523074 34 1 0 0.898477 7.980582 5.330081 35 1 0 -2.210878 8.979447 4.143991 36 1 0 -2.733844 7.070018 8.960873 37 1 0 -1.020688 6.776240 10.485665 38 1 0 0.630829 5.739727 11.979818 39 1 0 3.190898 4.948709 8.607847 40 1 0 1.514016 5.969842 7.105390 41 1 0 1.960987 8.672032 2.421735 42 1 0 0.462290 10.806130 -0.986517 43 1 0 -1.565893 11.471802 0.357047 44 1 0 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6.346403 9.526117 4.977104 5.927561 18 C 2.543225 6.358972 8.775469 4.072177 5.347671 19 C 8.188864 11.582970 12.242063 7.976605 9.179392 20 C 3.982864 7.642707 9.471928 4.748865 6.060384 21 C 4.699270 8.734479 10.829032 6.071520 7.054148 22 C 6.073826 9.959792 11.624425 6.958454 7.964920 23 C 6.764675 10.225739 11.204116 6.763245 8.012185 24 C 6.297187 9.316359 9.898618 5.606794 7.152347 25 C 4.981854 7.997023 8.962252 4.468922 6.128786 26 C 5.267968 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683681 29 C 7.844068 3.617362 2.352956 4.949732 5.155932 30 C 6.931797 2.343703 3.610226 4.799942 4.715042 31 C 5.611427 1.354431 4.068847 3.688101 3.682632 32 H 8.006673 6.919657 6.823308 4.796608 3.125399 33 H 6.777022 3.412375 5.102590 4.320770 2.136033 34 H 4.099364 4.781271 5.739733 0.977974 3.249758 35 H 2.845821 2.292978 6.231554 3.357358 4.114143 36 H 2.448617 7.257325 10.605957 6.040882 6.851083 37 H 4.423457 8.746305 11.360561 6.574133 7.303955 38 H 6.770108 10.822139 12.673224 7.979488 8.812711 39 H 7.122450 9.755094 9.735480 5.794971 7.480460 40 H 4.926405 7.377010 7.952401 3.621965 5.632789 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125373 43 H 7.374190 2.555516 4.510069 5.769515 5.444172 44 H 4.150772 2.316428 6.159326 3.361936 2.072205 45 H 3.497299 3.846043 6.772765 2.721193 2.044554 46 H 4.208511 4.651705 5.471311 2.630700 5.189938 47 H 3.463531 4.388894 6.572886 3.945793 5.962632 48 H 4.611343 3.467515 4.882062 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452532 6.445849 0.000000 9 N 9.194516 11.289933 7.632506 0.000000 10 C 1.321801 1.358184 5.749619 9.975811 0.000000 11 C 2.203544 1.322387 5.676590 11.356842 2.087248 12 C 2.434925 3.603324 3.376465 10.049174 3.473872 13 C 3.297992 4.422652 2.970481 10.011692 4.295826 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945679 3.172183 10.364936 6.792624 16 C 4.717825 6.437463 1.305063 8.894103 5.991319 17 C 6.038612 8.044452 2.306736 7.760532 7.354306 18 C 5.252824 7.378637 1.378670 6.862467 6.560364 19 C 8.261212 10.413669 6.486659 1.163213 9.127019 20 C 5.643475 7.883080 2.462904 5.393122 6.869673 21 C 6.555437 8.807157 3.732663 4.832392 7.736379 22 C 7.280706 9.532501 4.877860 3.510305 8.355130 23 C 7.207141 9.422952 5.089863 2.592214 8.191084 24 C 6.385466 8.562432 4.252119 3.510836 7.373167 25 C 5.552363 7.754960 2.871217 4.833496 6.672460 26 C 4.023528 4.382584 4.427012 11.345339 4.659440 27 C 4.397588 4.502672 5.181883 11.508991 4.787748 28 C 5.483286 5.080318 6.531367 12.821913 5.635130 29 C 6.175897 5.530418 7.208054 13.915186 6.306066 30 C 5.916262 5.428608 6.690524 13.790190 6.208625 31 C 4.909045 4.873735 5.365997 12.571948 5.434547 32 H 2.101061 2.151171 6.370649 9.683558 1.081944 33 H 3.232408 2.149318 6.169877 12.299697 3.147119 34 H 3.262190 5.057374 1.907183 8.163212 4.410032 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908761 8.932602 3.350793 7.717427 8.207880 37 H 6.922230 9.125060 4.073559 5.635897 8.125630 38 H 8.110508 10.341336 5.835953 3.493214 9.152416 39 H 6.645872 8.713623 4.891957 3.494514 7.515485 40 H 5.142846 7.242445 2.525490 5.647371 6.241292 41 H 4.189022 4.576914 4.923686 10.699238 4.595906 42 H 7.123783 6.257285 8.281066 14.916150 7.131747 43 H 6.713196 6.094343 7.452678 14.704721 6.975842 44 H 3.262784 3.955137 4.085950 10.978867 4.118085 45 H 2.525232 4.187278 2.767064 9.223670 3.752608 46 H 5.647848 6.985371 2.990123 9.638214 6.683623 47 H 6.642789 7.932569 3.470416 10.546427 7.752841 48 H 6.086696 6.954837 4.179220 11.326924 6.993688 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554159 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481249 17 C 7.214554 4.789576 4.817717 3.915581 4.672530 18 C 6.681097 4.387807 4.270114 3.670763 4.346680 19 C 10.394366 8.972020 8.927987 8.919926 9.263364 20 C 7.400314 5.369025 5.282778 4.933533 5.478278 21 C 8.386942 6.411924 6.528323 6.146300 6.769048 22 C 9.269089 7.492032 7.594904 7.344597 7.885181 23 C 9.275475 7.683393 7.628972 7.543356 7.934262 24 C 8.393178 6.839671 6.597861 6.599028 6.872939 25 C 7.414682 5.641180 5.342651 5.237056 5.562507 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752293 3.588020 2.534616 3.622774 3.664303 28 C 4.416431 4.729811 3.809708 4.770107 4.655264 29 C 4.715296 5.090117 4.354551 5.125931 5.093403 30 C 4.372075 4.400200 3.851722 4.424443 4.634110 31 C 3.676127 3.114037 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220235 6.637703 7.643417 33 H 1.081055 2.858694 3.601513 4.874299 5.925430 34 H 4.414286 2.665912 1.923667 2.470372 3.065771 35 H 4.906063 2.736168 2.168898 1.093365 2.154236 36 H 8.131695 5.747494 5.877009 4.951738 5.671652 37 H 8.625809 6.564991 6.820694 6.312896 7.046761 38 H 10.104194 8.352798 8.556462 8.275309 8.863551 39 H 8.646061 7.296820 6.938981 7.074718 7.214822 40 H 6.869274 5.155117 4.627010 4.613638 4.791259 41 H 4.047366 3.828738 2.726234 3.862668 3.817596 42 H 5.547985 6.138419 5.438442 6.176502 6.056706 43 H 5.013399 5.081065 4.701136 5.099706 5.346492 44 H 2.717142 1.091095 2.189656 2.811256 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091391 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882954 4.241237 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944586 3.764671 2.452416 2.425327 25 C 4.161934 3.764122 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763002 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529474 7.903283 11.853598 8.745243 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224462 7.967938 12.730874 9.097430 31 C 4.534346 6.862832 6.616153 11.491682 7.770012 32 H 6.777546 7.956497 7.074023 8.928404 7.173685 33 H 5.731543 7.623358 7.225608 11.307119 8.092889 34 H 2.423349 4.173124 3.158014 7.099945 3.772026 35 H 2.119437 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829014 2.741429 2.729873 4.583050 2.163401 38 H 6.866410 5.069143 4.648093 2.675481 3.408061 39 H 6.187463 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035287 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787499 8.671945 13.627234 9.876280 44 H 3.379889 5.139703 5.008912 9.885341 6.130778 45 H 2.556636 3.927251 3.540254 8.132820 4.485822 46 H 2.766988 4.796135 4.187584 8.573780 5.083939 47 H 2.690421 4.482089 4.395355 9.435865 5.582049 48 H 3.436362 5.706845 5.403190 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036404 9.077350 9.031114 7.922386 6.712235 27 C 8.698125 9.605310 9.359044 8.136724 7.052726 28 C 10.081374 10.988528 10.717452 9.472946 8.413581 29 C 10.846744 11.853577 11.708559 10.518357 9.377558 30 C 10.332335 11.439325 11.457321 10.361672 9.131636 31 C 8.978987 10.109982 10.189791 9.146825 7.884951 32 H 7.949497 8.401464 8.133949 7.370455 6.859905 33 H 9.105803 10.072983 10.137827 9.239447 8.180849 34 H 5.103135 5.998767 5.846268 4.729814 3.535615 35 H 6.804425 8.074368 8.403189 7.546270 6.171283 36 H 2.932181 4.252794 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040142 8.662782 7.388695 6.406024 42 H 11.923808 12.919537 12.745442 11.534532 10.415730 43 H 11.065147 12.224335 12.325076 11.274977 10.012224 44 H 7.095289 8.254020 8.567314 7.791109 6.554739 45 H 5.426193 6.526818 6.825719 6.107297 4.917462 46 H 6.440688 7.428280 7.307524 6.150621 4.920047 47 H 6.779485 7.936281 8.091808 7.127128 5.814770 48 H 7.831950 8.934988 8.935005 7.822211 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616184 6.435989 7.197659 7.207278 33 H 3.174594 3.708352 4.122235 4.110013 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340734 9.143876 10.514500 11.166449 10.527550 38 H 10.055681 10.629308 12.014894 12.850679 12.390317 39 H 8.144522 8.173827 9.455328 10.592915 10.578233 40 H 5.893333 6.117165 7.455018 8.467674 8.313679 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745761 3.997075 4.937859 4.995761 4.060093 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324182 3.653410 4.731920 5.436427 5.219754 47 H 4.007320 4.726406 5.637006 5.956927 5.402372 48 H 2.666399 3.192203 3.926325 4.232110 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117136 4.163198 0.000000 34 H 4.434949 5.041087 4.991165 0.000000 35 H 2.835414 7.123696 4.775366 3.474569 0.000000 36 H 7.861000 8.761235 8.544465 5.215892 5.207856 37 H 9.150474 8.404893 9.278518 5.631490 6.818174 38 H 11.044738 9.156574 10.911062 7.022255 8.942665 39 H 9.441052 7.424365 9.518295 5.019083 8.084060 40 H 7.126735 6.495481 7.597802 2.752033 5.630492 41 H 3.369655 5.280531 4.270736 3.172618 4.523840 42 H 3.390749 7.978837 4.877095 6.933497 6.066689 43 H 2.136509 7.995363 4.120218 6.556890 4.579168 44 H 2.813191 5.156271 2.673735 3.644925 2.556439 45 H 4.109455 4.603097 3.785199 2.558548 3.022967 46 H 4.246877 7.426932 6.270672 2.645813 3.063032 47 H 4.426060 8.601739 6.839894 3.874001 2.512153 48 H 3.062200 7.887417 5.749550 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312185 0.000000 38 H 4.712189 2.456494 0.000000 39 H 6.302947 4.960194 4.306954 0.000000 40 H 4.764191 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804054 10.085865 7.324192 5.425701 42 H 11.096142 12.249497 13.922022 11.567476 9.485503 43 H 9.734764 11.177408 13.144241 11.543548 9.235667 44 H 6.030601 7.107269 9.061308 8.306221 6.113443 45 H 4.832626 5.528812 7.345108 6.678493 4.606644 46 H 5.807053 6.876295 8.453193 6.377324 4.041521 47 H 5.372197 6.964995 8.864981 7.545812 5.158477 48 H 6.702990 8.111926 9.924019 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482340 5.996183 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494509 6.390534 6.054295 4.766688 4.410545 47 H 4.896099 6.869958 5.981327 4.904942 4.824720 48 H 3.557344 5.128177 4.538680 4.413867 4.739027 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660816029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2422 2242. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000718 0.000000281 2 9 0.000000306 0.000001117 0.000000660 3 9 -0.000000458 0.000000340 -0.000000128 4 8 -0.000000162 -0.000000020 -0.000000127 5 7 0.000000573 -0.000000055 0.000000262 6 7 0.000000943 -0.000000719 0.000000252 7 7 0.000000884 -0.000000573 0.000000443 8 7 -0.000000203 0.000000062 -0.000000128 9 7 -0.000000393 -0.000002065 -0.000001134 10 6 0.000000967 -0.000000706 0.000000176 11 6 0.000001123 -0.000000023 0.000000436 12 6 0.000000394 0.000000096 0.000000376 13 6 0.000000057 0.000000346 0.000000089 14 6 -0.000000222 0.000000686 0.000000220 15 6 -0.000000616 0.000000808 -0.000000007 16 6 -0.000000196 0.000000505 -0.000000016 17 6 -0.000000025 0.000000276 0.000000087 18 6 -0.000000160 -0.000000092 0.000000088 19 6 -0.000000358 -0.000001743 -0.000000975 20 6 -0.000000200 -0.000000483 -0.000000244 21 6 -0.000000032 -0.000000621 -0.000000370 22 6 -0.000000095 -0.000001032 -0.000000534 23 6 -0.000000336 -0.000001281 -0.000000725 24 6 -0.000000455 -0.000001158 -0.000000814 25 6 -0.000000419 -0.000000753 -0.000000545 26 6 0.000000004 0.000000546 0.000000210 27 6 -0.000000266 0.000000360 0.000000037 28 6 -0.000000223 0.000000478 0.000000146 29 6 -0.000000122 0.000000926 0.000000303 30 6 0.000000048 0.000001115 0.000000521 31 6 0.000000160 0.000000873 0.000000532 32 1 0.000001009 -0.000001158 0.000000085 33 1 0.000000925 0.000000153 0.000000672 34 1 -0.000000135 -0.000000173 -0.000000143 35 1 -0.000000034 0.000000915 0.000000408 36 1 0.000000065 0.000000285 0.000000145 37 1 0.000000155 -0.000000428 -0.000000132 38 1 0.000000040 -0.000001155 -0.000000495 39 1 -0.000000621 -0.000001357 -0.000000955 40 1 -0.000000533 -0.000000614 -0.000000603 41 1 -0.000000338 0.000000047 -0.000000195 42 1 -0.000000157 0.000001043 0.000000351 43 1 0.000000191 0.000001398 0.000000728 44 1 0.000000644 0.000000464 0.000000573 45 1 0.000000546 0.000000069 0.000000390 46 1 -0.000000816 0.000000536 -0.000000244 47 1 -0.000000803 0.000001044 -0.000000006 48 1 -0.000000695 0.000001004 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000185 RMS 0.000000039 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= -2.32D-11 DEPred=-1.08D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.20619168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 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R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.474031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965479 7.979471 6.699241 2 9 0 -1.993318 10.817164 2.790036 3 9 0 2.391339 9.345248 -0.041473 4 8 0 1.083783 8.428249 4.480558 5 7 0 1.110898 11.214545 5.090711 6 7 0 2.125530 10.941219 5.939047 7 7 0 2.681261 12.651169 4.565567 8 7 0 -0.489326 7.380098 6.492306 9 7 0 3.766277 4.199783 11.972322 10 6 0 3.039737 11.827510 5.584264 11 6 0 1.459748 12.231667 4.281614 12 6 0 -0.109699 10.439038 5.114165 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352525 8.344510 4.379676 15 6 0 -1.369739 7.119386 3.455920 16 6 0 -1.475306 7.895675 5.810241 17 6 0 -2.183646 7.277662 8.054298 18 6 0 -0.864028 7.030402 7.772166 19 6 0 2.981161 4.681835 11.262193 20 6 0 0.123640 6.433670 8.681927 21 6 0 -0.110566 6.362915 10.063667 22 6 0 0.820039 5.787062 10.912858 23 6 0 2.016331 5.273694 10.389926 24 6 0 2.265906 5.345658 9.012283 25 6 0 1.325483 5.920919 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188360 9.284804 1.974631 28 6 0 1.303029 9.709461 0.659614 29 6 0 0.339177 10.493158 0.044168 30 6 0 -0.779363 10.860559 0.785697 31 6 0 -0.891911 10.436116 2.099972 32 1 0 3.997285 11.884495 6.084722 33 1 0 0.801773 12.632179 3.523104 34 1 0 0.898482 7.980574 5.330078 35 1 0 -2.210875 8.979436 4.143985 36 1 0 -2.733841 7.070020 8.960872 37 1 0 -1.020650 6.776322 10.485671 38 1 0 0.630864 5.739805 11.979828 39 1 0 3.190857 4.948622 8.607838 40 1 0 1.513977 5.969760 7.105379 41 1 0 1.960994 8.672037 2.421737 42 1 0 0.462299 10.806142 -0.986510 43 1 0 -1.565888 11.471806 0.357052 44 1 0 -0.941708 11.087861 4.836176 45 1 0 -0.251741 10.115173 6.146553 46 1 0 -0.490037 6.497021 3.635560 47 1 0 -2.265117 6.519460 3.637547 48 1 0 -1.371466 7.427373 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927421 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447011 3.884221 5.610090 2.852449 0.000000 6 N 5.938705 5.186190 6.195514 3.086656 1.350503 7 N 7.633021 5.326140 5.677851 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384993 9 N 9.349223 12.699490 13.141443 9.011228 10.179120 10 C 7.218947 5.844668 6.183119 4.074174 2.083204 11 C 6.596115 4.018617 5.280943 3.827129 1.345686 12 C 4.088693 3.015389 5.833711 2.422628 1.446312 13 C 4.036802 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715543 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927556 18 C 2.543225 6.358968 8.775470 4.072177 5.347671 19 C 8.188862 11.582968 12.242066 7.976605 9.179399 20 C 3.982864 7.642703 9.471930 4.748865 6.060386 21 C 4.699271 8.734460 10.829021 6.071505 7.054118 22 C 6.073827 9.959776 11.624416 6.958442 7.964896 23 C 6.764674 10.225736 11.204119 6.763246 8.012191 24 C 6.297184 9.316369 9.898634 5.606810 7.152385 25 C 4.981851 7.997034 8.962268 4.468941 6.128826 26 C 5.267966 2.374883 3.627077 2.359820 3.018213 27 C 6.424968 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155923 30 C 6.931794 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006680 6.919643 6.823277 4.796611 3.125399 33 H 6.777000 3.412359 5.102631 4.320796 2.136033 34 H 4.099366 4.781272 5.739732 0.977974 3.249767 35 H 2.845820 2.292979 6.231553 3.357359 4.114143 36 H 2.448619 7.257319 10.605958 6.040881 6.851076 37 H 4.423458 8.746273 11.360538 6.574107 7.303897 38 H 6.770110 10.822115 12.673207 7.979468 8.812670 39 H 7.122447 9.755115 9.735508 5.794998 7.480521 40 H 4.926400 7.377034 7.952432 3.622005 5.632861 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374186 2.555516 4.510069 5.769515 5.444161 44 H 4.150753 2.316429 6.159331 3.361936 2.072204 45 H 3.497294 3.846048 6.772763 2.721190 2.044555 46 H 4.208516 4.651710 5.471316 2.630698 5.189941 47 H 3.463540 4.388896 6.572887 3.945792 5.962633 48 H 4.611348 3.467521 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194532 11.289961 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975839 0.000000 11 C 2.203544 1.322386 5.676598 11.356858 2.087248 12 C 2.434926 3.603324 3.376463 10.049170 3.473873 13 C 3.297986 4.422658 2.970480 10.011691 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945685 3.172181 10.364933 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038620 8.044449 2.306737 7.760531 7.354312 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261227 10.413695 6.486658 1.163213 9.127046 20 C 5.643487 7.883092 2.462904 5.393121 6.869690 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280689 9.532483 4.877856 3.510305 8.355117 23 C 7.207155 9.422974 5.089862 2.592214 8.191108 24 C 6.385514 8.562494 4.252122 3.510836 7.373230 25 C 5.552414 7.755021 2.871221 4.833495 6.672522 26 C 4.023512 4.382583 4.427012 11.345339 4.659428 27 C 4.397566 4.502679 5.181884 11.508993 4.787734 28 C 5.483261 5.080319 6.531367 12.821915 5.635110 29 C 6.175874 5.530409 7.208054 13.915187 6.306043 30 C 5.916242 5.428593 6.690524 13.790190 6.208604 31 C 4.909030 4.873724 5.365996 12.571947 5.434531 32 H 2.101061 2.151171 6.370667 9.683595 1.081944 33 H 3.232408 2.149318 6.169882 12.299711 3.147119 34 H 3.262194 5.057395 1.907185 8.163212 4.410045 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908769 8.932596 3.350793 7.717424 8.207885 37 H 6.922182 9.124999 4.073551 5.635899 8.125578 38 H 8.110473 10.341294 5.835948 3.493214 9.152380 39 H 6.645944 8.713718 4.891962 3.494513 7.515579 40 H 5.142930 7.242543 2.525497 5.647372 6.241391 41 H 4.189001 4.576930 4.923688 10.699241 4.595897 42 H 7.123758 6.257274 8.281066 14.916152 7.131722 43 H 6.713178 6.094323 7.452677 14.704720 6.975819 44 H 3.262787 3.955133 4.085942 10.978858 4.118085 45 H 2.525238 4.187278 2.767061 9.223660 3.752611 46 H 5.647843 6.985384 2.990121 9.638211 6.683626 47 H 6.642788 7.932575 3.470415 10.546426 7.752843 48 H 6.086687 6.954840 4.179218 11.326921 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681096 4.387799 4.270111 3.670762 4.346681 19 C 10.394381 8.972015 8.927986 8.919925 9.263362 20 C 7.400318 5.369017 5.282776 4.933532 5.478279 21 C 8.386911 6.411891 6.528306 6.146294 6.769054 22 C 9.269065 7.492004 7.594890 7.344593 7.885185 23 C 9.275487 7.683387 7.628970 7.543355 7.934260 24 C 8.393226 6.839689 6.597874 6.599031 6.872932 25 C 7.414730 5.641201 5.342666 5.237060 5.562499 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715298 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065769 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877006 4.951738 5.671658 37 H 8.625746 6.564937 6.820663 6.312886 7.046769 38 H 10.104149 8.352757 8.556440 8.275302 8.863558 39 H 8.646137 7.296854 6.939004 7.074724 7.214811 40 H 6.869357 5.155163 4.627042 4.613646 4.791243 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099707 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247906 5.756126 10.290409 6.763000 27 C 4.872032 7.236117 6.550269 10.519518 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553381 12.907193 9.546559 30 C 5.875450 8.224458 7.967936 12.730873 9.097428 31 C 4.534345 6.862828 6.616150 11.491681 7.770010 32 H 6.777557 7.956510 7.074041 8.928439 7.173708 33 H 5.731540 7.623339 7.225602 11.307131 8.092888 34 H 2.423351 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888031 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059196 9.629629 13.924171 10.616586 43 H 6.521824 8.787495 8.671942 13.627233 9.876278 44 H 3.379879 5.139683 5.008896 9.885331 6.130764 45 H 2.556637 3.927241 3.540244 8.132810 4.485811 46 H 2.766988 4.796140 4.187585 8.573777 5.083939 47 H 2.690422 4.482098 4.395360 9.435864 5.582052 48 H 3.436362 5.706849 5.403191 10.241510 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031113 7.922399 6.712250 27 C 8.698111 9.605298 9.359045 8.136739 7.052742 28 C 10.081361 10.988517 10.717453 9.472961 8.413597 29 C 10.846729 11.853565 11.708559 10.518371 9.377573 30 C 10.332319 11.439311 11.457320 10.361685 9.131649 31 C 8.978970 10.109967 10.189790 9.146837 7.884964 32 H 7.949483 8.401457 8.133982 7.370528 6.859975 33 H 9.105767 10.072955 10.137835 9.239490 8.180891 34 H 5.103122 5.998756 5.846268 4.729827 3.535632 35 H 6.804419 8.074363 8.403188 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662784 7.388712 6.406041 42 H 11.923794 12.919525 12.745443 11.534546 10.415744 43 H 11.065130 12.224320 12.325074 11.274988 10.012236 44 H 7.095250 8.253986 8.567303 7.791121 6.554753 45 H 5.426155 6.526785 6.825708 6.107310 4.917480 46 H 6.440694 7.428284 7.307521 6.150611 4.920037 47 H 6.779500 7.936293 8.091808 7.127116 5.814757 48 H 7.831953 8.934990 8.935002 7.822204 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435960 7.197629 7.207251 33 H 3.174615 3.708387 4.122271 4.110037 3.623813 34 H 3.195848 3.611658 4.996593 5.879349 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143851 10.514475 11.166422 10.527521 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144547 8.173854 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467703 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653414 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041098 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474571 0.000000 36 H 7.860996 8.761247 8.544442 5.215892 5.207856 37 H 9.150443 8.404847 9.278450 5.631467 6.818162 38 H 11.044715 9.156544 10.911014 7.022239 8.942658 39 H 9.441075 7.424472 9.518366 5.019106 8.084068 40 H 7.126762 6.495587 7.597879 2.752072 5.630500 41 H 3.369655 5.280514 4.270776 3.172617 4.523839 42 H 3.390749 7.978803 4.877117 6.933497 6.066687 43 H 2.136509 7.995337 4.120214 6.556890 4.579167 44 H 2.813194 5.156273 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426933 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.874000 2.512152 48 H 3.062204 7.887409 5.749564 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324221 5.425737 42 H 11.096140 12.249471 13.922001 11.567501 9.485531 43 H 9.734760 11.177378 13.144218 11.543570 9.235692 44 H 6.030580 7.107207 9.061261 8.306249 6.113480 45 H 4.832615 5.528752 7.345062 6.678522 4.606686 46 H 5.807058 6.876306 8.453201 6.377308 4.041500 47 H 5.372207 6.965019 8.865000 7.545792 5.158448 48 H 6.702996 8.111931 9.924024 8.087206 5.702655 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824723 48 H 3.557341 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659704630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000029 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3257 381. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000053 0.000000718 0.000000380 2 9 0.000000340 0.000001093 0.000000683 3 9 -0.000000448 0.000000328 -0.000000118 4 8 -0.000000123 -0.000000090 -0.000000094 5 7 0.000000749 -0.000000286 0.000000399 6 7 0.000000633 -0.000000494 0.000000207 7 7 0.000001216 -0.000000560 0.000000427 8 7 -0.000000104 0.000000065 -0.000000117 9 7 -0.000000431 -0.000002061 -0.000001170 10 6 0.000000954 -0.000000756 0.000000129 11 6 0.000000792 -0.000000123 0.000000508 12 6 0.000000563 0.000000234 0.000000348 13 6 -0.000000005 0.000000296 0.000000228 14 6 -0.000000140 0.000000617 0.000000167 15 6 -0.000000695 0.000000839 -0.000000031 16 6 -0.000000213 0.000000461 0.000000206 17 6 -0.000000068 0.000000308 0.000000099 18 6 -0.000000161 -0.000000036 -0.000000143 19 6 -0.000000354 -0.000001704 -0.000000960 20 6 -0.000000166 -0.000000472 -0.000000411 21 6 -0.000000054 -0.000000660 -0.000000236 22 6 -0.000000121 -0.000001047 -0.000000506 23 6 -0.000000251 -0.000001338 -0.000000759 24 6 -0.000000456 -0.000001128 -0.000000745 25 6 -0.000000386 -0.000000706 -0.000000589 26 6 -0.000000034 0.000000517 0.000000205 27 6 -0.000000187 0.000000319 0.000000014 28 6 -0.000000314 0.000000578 0.000000012 29 6 -0.000000103 0.000000877 0.000000345 30 6 0.000000096 0.000001080 0.000000557 31 6 0.000000072 0.000000947 0.000000424 32 1 0.000001026 -0.000001152 0.000000113 33 1 0.000000909 0.000000227 0.000000590 34 1 -0.000000209 -0.000000097 -0.000000177 35 1 -0.000000023 0.000000969 0.000000387 36 1 -0.000000008 0.000000290 0.000000127 37 1 0.000000127 -0.000000478 -0.000000114 38 1 0.000000014 -0.000001180 -0.000000502 39 1 -0.000000617 -0.000001329 -0.000000965 40 1 -0.000000505 -0.000000617 -0.000000552 41 1 -0.000000345 0.000000046 -0.000000162 42 1 -0.000000163 0.000001041 0.000000375 43 1 0.000000203 0.000001390 0.000000729 44 1 0.000000666 0.000000470 0.000000615 45 1 0.000000536 0.000000037 0.000000308 46 1 -0.000000788 0.000000541 -0.000000227 47 1 -0.000000785 0.000001041 -0.000000016 48 1 -0.000000692 0.000000980 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000029 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -1.86D-11 DEPred=-1.47D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.64798910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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-3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58235 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00001 -0.00001 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00001 -0.00001 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00001 -0.00001 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.152458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391332 9.345239 -0.041477 4 8 0 1.083780 8.428252 4.480559 5 7 0 1.110904 11.214542 5.090711 6 7 0 2.125525 10.941219 5.939061 7 7 0 2.681283 12.651148 4.565564 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766283 4.199791 11.972320 10 6 0 3.039742 11.827498 5.584275 11 6 0 1.459769 12.231652 4.281605 12 6 0 -0.109699 10.439043 5.114162 13 6 0 -0.053194 9.196323 4.182570 14 6 0 -1.352528 8.344516 4.379679 15 6 0 -1.369746 7.119391 3.455923 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030404 7.772167 19 6 0 2.981166 4.681842 11.262192 20 6 0 0.123640 6.433672 8.681928 21 6 0 -0.110579 6.362886 10.063664 22 6 0 0.820027 5.787034 10.912854 23 6 0 2.016334 5.273699 10.389926 24 6 0 2.265923 5.345693 9.012287 25 6 0 1.325498 5.920952 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303023 9.709455 0.659610 29 6 0 0.339172 10.493153 0.044164 30 6 0 -0.779367 10.860556 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997286 11.884482 6.084742 33 1 0 0.801804 12.632160 3.523084 34 1 0 0.898478 7.980579 5.330080 35 1 0 -2.210877 8.979444 4.143989 36 1 0 -2.733843 7.070018 8.960872 37 1 0 -1.020676 6.776266 10.485666 38 1 0 0.630840 5.739753 11.979821 39 1 0 3.190885 4.948683 8.607844 40 1 0 1.514004 5.969816 7.105386 41 1 0 1.960989 8.672033 2.421735 42 1 0 0.462293 10.806135 -0.986515 43 1 0 -1.565892 11.471804 0.357049 44 1 0 -0.941703 11.087870 4.836169 45 1 0 -0.251745 10.115181 6.146550 46 1 0 -0.490045 6.497025 3.635561 47 1 0 -2.265124 6.519466 3.637552 48 1 0 -1.371476 7.427378 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447015 3.884227 5.610093 2.852444 0.000000 6 N 5.938701 5.186196 6.195534 3.086659 1.350503 7 N 7.633027 5.326152 5.677846 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699490 13.141441 9.011227 10.179113 10 C 7.218945 5.844677 6.183133 4.074169 2.083204 11 C 6.596124 4.018628 5.280931 3.827115 1.345686 12 C 4.088700 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879162 2.439833 3.848521 15 C 3.715539 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268613 17 C 1.714637 6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358971 8.775470 4.072177 5.347671 19 C 8.188863 11.582969 12.242064 7.976604 9.179392 20 C 3.982864 7.642705 9.471929 4.748865 6.060383 21 C 4.699270 8.734472 10.829029 6.071515 7.054137 22 C 6.073827 9.959786 11.624422 6.958450 7.964911 23 C 6.764675 10.225737 11.204117 6.763245 8.012185 24 C 6.297186 9.316361 9.898623 5.606799 7.152357 25 C 4.981853 7.997026 8.962257 4.468928 6.128797 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919653 6.823299 4.796608 3.125399 33 H 6.777015 3.412371 5.102602 4.320777 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851081 37 H 4.423457 8.746294 11.360553 6.574124 7.303936 38 H 6.770109 10.822131 12.673219 7.979481 8.812697 39 H 7.122449 9.755100 9.735489 5.794979 7.480478 40 H 4.926403 7.377017 7.952411 3.621977 5.632811 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374189 2.555516 4.510069 5.769515 5.444169 44 H 4.150766 2.316428 6.159328 3.361936 2.072205 45 H 3.497297 3.846044 6.772765 2.721192 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463534 4.388895 6.572886 3.945793 5.962632 48 H 4.611345 3.467517 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194518 11.289938 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975816 0.000000 11 C 2.203544 1.322387 5.676592 11.356844 2.087248 12 C 2.434925 3.603325 3.376464 10.049171 3.473873 13 C 3.297990 4.422654 2.970480 10.011691 4.295826 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945681 3.172183 10.364935 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038614 8.044451 2.306737 7.760532 7.354308 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261214 10.413674 6.486658 1.163213 9.127025 20 C 5.643478 7.883082 2.462904 5.393122 6.869677 21 C 6.555429 8.807147 3.732662 4.832392 7.736371 22 C 7.280698 9.532493 4.877859 3.510305 8.355124 23 C 7.207143 9.422956 5.089863 2.592214 8.191088 24 C 6.385479 8.562449 4.252120 3.510836 7.373185 25 C 5.552378 7.754977 2.871219 4.833496 6.672477 26 C 4.023524 4.382584 4.427012 11.345338 4.659436 27 C 4.397582 4.502674 5.181883 11.508991 4.787743 28 C 5.483279 5.080318 6.531367 12.821913 5.635124 29 C 6.175890 5.530415 7.208054 13.915186 6.306060 30 C 5.916256 5.428604 6.690524 13.790190 6.208619 31 C 4.909041 4.873732 5.365996 12.571947 5.434542 32 H 2.101061 2.151171 6.370653 9.683565 1.081944 33 H 3.232408 2.149318 6.169879 12.299699 3.147119 34 H 3.262191 5.057380 1.907183 8.163212 4.410035 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908763 8.932600 3.350793 7.717427 8.207881 37 H 6.922214 9.125040 4.073557 5.635898 8.125613 38 H 8.110495 10.341320 5.835951 3.493214 9.152402 39 H 6.645892 8.713650 4.891959 3.494514 7.515511 40 H 5.142871 7.242474 2.525492 5.647371 6.241322 41 H 4.189016 4.576919 4.923687 10.699239 4.595903 42 H 7.123776 6.257282 8.281066 14.916150 7.131740 43 H 6.713191 6.094337 7.452678 14.704720 6.975835 44 H 3.262785 3.955136 4.085947 10.978863 4.118085 45 H 2.525233 4.187278 2.767063 9.223665 3.752609 46 H 5.647846 6.985374 2.990123 9.638214 6.683623 47 H 6.642789 7.932571 3.470416 10.546427 7.752841 48 H 6.086693 6.954838 4.179219 11.326924 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901112 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214550 4.789573 4.817716 3.915581 4.672531 18 C 6.681096 4.387804 4.270113 3.670762 4.346680 19 C 10.394368 8.972017 8.927986 8.919926 9.263364 20 C 7.400314 5.369022 5.282777 4.933532 5.478279 21 C 8.386931 6.411913 6.528317 6.146298 6.769050 22 C 9.269079 7.492023 7.594899 7.344596 7.885182 23 C 9.275477 7.683390 7.628971 7.543356 7.934262 24 C 8.393191 6.839676 6.597865 6.599029 6.872938 25 C 7.414696 5.641186 5.342655 5.237057 5.562505 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622774 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414291 2.665912 1.923667 2.470372 3.065771 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131691 5.747490 5.877008 4.951738 5.671654 37 H 8.625789 6.564973 6.820684 6.312893 7.046764 38 H 10.104178 8.352784 8.556454 8.275307 8.863554 39 H 8.646083 7.296830 6.938988 7.074720 7.214819 40 H 6.869299 5.155131 4.627020 4.613641 4.791254 41 H 4.047373 3.828738 2.726234 3.862668 3.817596 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710554 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502844 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763001 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529473 7.903283 11.853598 8.745243 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956500 7.074027 8.928411 7.173690 33 H 5.731543 7.623352 7.225606 11.307121 8.092888 34 H 2.423350 4.173124 3.158014 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729873 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675481 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787498 8.671944 13.627233 9.876279 44 H 3.379886 5.139696 5.008907 9.885337 6.130773 45 H 2.556636 3.927248 3.540250 8.132816 4.485818 46 H 2.766988 4.796137 4.187585 8.573780 5.083939 47 H 2.690421 4.482092 4.395357 9.435866 5.582050 48 H 3.436362 5.706846 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036399 9.077346 9.031113 7.922390 6.712239 27 C 8.698121 9.605306 9.359044 8.136728 7.052731 28 C 10.081370 10.988525 10.717452 9.472951 8.413586 29 C 10.846739 11.853573 11.708559 10.518362 9.377563 30 C 10.332329 11.439320 11.457320 10.361676 9.131640 31 C 8.978982 10.109977 10.189790 9.146828 7.884955 32 H 7.949491 8.401459 8.133956 7.370475 6.859924 33 H 9.105791 10.072973 10.137828 9.239459 8.180861 34 H 5.103131 5.998763 5.846268 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247583 9.040139 8.662782 7.388700 6.406029 42 H 11.923803 12.919533 12.745442 11.534537 10.415734 43 H 11.065141 12.224330 12.325075 11.274980 10.012228 44 H 7.095276 8.254008 8.567309 7.791112 6.554742 45 H 5.426180 6.526807 6.825714 6.107300 4.917467 46 H 6.440690 7.428282 7.307524 6.150618 4.920044 47 H 6.779490 7.936286 8.091809 7.127125 5.814766 48 H 7.831951 8.934989 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616178 6.435980 7.197650 7.207270 33 H 3.174601 3.708362 4.122246 4.110020 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340725 9.143868 10.514493 11.166441 10.527541 38 H 10.055674 10.629302 12.014888 12.850673 12.390310 39 H 8.144530 8.173835 9.455336 10.592923 10.578241 40 H 5.893343 6.117176 7.455028 8.467683 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653412 4.731921 5.436429 5.219756 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192203 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434949 5.041089 4.991171 0.000000 35 H 2.835414 7.123697 4.775365 3.474569 0.000000 36 H 7.860998 8.761238 8.544458 5.215892 5.207856 37 H 9.150464 8.404877 9.278496 5.631483 6.818170 38 H 11.044730 9.156562 10.911046 7.022250 8.942663 39 H 9.441059 7.424395 9.518315 5.019090 8.084063 40 H 7.126743 6.495512 7.597825 2.752045 5.630494 41 H 3.369655 5.280526 4.270748 3.172618 4.523839 42 H 3.390749 7.978827 4.877101 6.933498 6.066688 43 H 2.136509 7.995355 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109455 4.603098 3.785198 2.558547 3.022970 46 H 4.246878 7.426931 6.270678 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887414 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804047 10.085860 7.324201 5.425713 42 H 11.096141 12.249489 13.922015 11.567484 9.485512 43 H 9.734762 11.177398 13.144233 11.543555 9.235675 44 H 6.030595 7.107249 9.061292 8.306229 6.113454 45 H 4.832622 5.528792 7.345093 6.678501 4.606657 46 H 5.807055 6.876299 8.453196 6.377319 4.041515 47 H 5.372200 6.965003 8.864988 7.545807 5.158468 48 H 6.702992 8.111928 9.924021 8.087213 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660807390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000742 0.000000275 2 9 0.000000302 0.000001117 0.000000665 3 9 -0.000000464 0.000000339 -0.000000120 4 8 -0.000000163 -0.000000019 -0.000000127 5 7 0.000000714 -0.000000005 0.000000277 6 7 0.000000851 -0.000000693 0.000000204 7 7 0.000000881 -0.000000496 0.000000345 8 7 -0.000000222 0.000000032 -0.000000033 9 7 -0.000000389 -0.000002072 -0.000001131 10 6 0.000000954 -0.000000821 0.000000277 11 6 0.000000991 -0.000000103 0.000000437 12 6 0.000000450 0.000000136 0.000000388 13 6 0.000000054 0.000000346 0.000000117 14 6 -0.000000215 0.000000677 0.000000187 15 6 -0.000000623 0.000000807 -0.000000013 16 6 -0.000000157 0.000000471 0.000000060 17 6 0.000000035 0.000000267 0.000000090 18 6 -0.000000111 -0.000000063 -0.000000036 19 6 -0.000000365 -0.000001733 -0.000000977 20 6 -0.000000212 -0.000000470 -0.000000288 21 6 -0.000000013 -0.000000629 -0.000000364 22 6 -0.000000092 -0.000001037 -0.000000522 23 6 -0.000000349 -0.000001272 -0.000000765 24 6 -0.000000463 -0.000001151 -0.000000806 25 6 -0.000000423 -0.000000753 -0.000000525 26 6 -0.000000003 0.000000534 0.000000232 27 6 -0.000000243 0.000000351 0.000000027 28 6 -0.000000232 0.000000494 0.000000116 29 6 -0.000000127 0.000000917 0.000000319 30 6 0.000000061 0.000001109 0.000000516 31 6 0.000000144 0.000000893 0.000000500 32 1 0.000001052 -0.000001143 0.000000106 33 1 0.000000951 0.000000157 0.000000678 34 1 -0.000000143 -0.000000169 -0.000000148 35 1 -0.000000044 0.000000926 0.000000402 36 1 0.000000041 0.000000284 0.000000154 37 1 0.000000140 -0.000000437 -0.000000125 38 1 0.000000038 -0.000001165 -0.000000501 39 1 -0.000000626 -0.000001347 -0.000000949 40 1 -0.000000526 -0.000000611 -0.000000588 41 1 -0.000000336 0.000000045 -0.000000189 42 1 -0.000000159 0.000001041 0.000000358 43 1 0.000000195 0.000001393 0.000000731 44 1 0.000000641 0.000000464 0.000000576 45 1 0.000000541 0.000000061 0.000000365 46 1 -0.000000814 0.000000538 -0.000000240 47 1 -0.000000805 0.000001044 -0.000000004 48 1 -0.000000695 0.000001004 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000028 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= -9.09D-13 DEPred=-7.15D-12 R= 1.27D-01 Trust test= 1.27D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.48506715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 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0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.607871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699241 2 9 0 -1.993318 10.817164 2.790036 3 9 0 2.391339 9.345247 -0.041473 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110898 11.214546 5.090710 6 7 0 2.125529 10.941220 5.939048 7 7 0 2.681261 12.651170 4.565566 8 7 0 -0.489326 7.380099 6.492306 9 7 0 3.766277 4.199781 11.972321 10 6 0 3.039736 11.827511 5.584265 11 6 0 1.459748 12.231667 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352525 8.344510 4.379676 15 6 0 -1.369738 7.119386 3.455921 16 6 0 -1.475306 7.895676 5.810241 17 6 0 -2.183646 7.277664 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981161 4.681833 11.262192 20 6 0 0.123640 6.433670 8.681928 21 6 0 -0.110566 6.362914 10.063667 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273693 10.389926 24 6 0 2.265907 5.345658 9.012283 25 6 0 1.325484 5.920919 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303029 9.709460 0.659614 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779363 10.860558 0.785697 31 6 0 -0.891911 10.436115 2.099972 32 1 0 3.997283 11.884497 6.084723 33 1 0 0.801773 12.632178 3.523102 34 1 0 0.898481 7.980575 5.330079 35 1 0 -2.210875 8.979436 4.143985 36 1 0 -2.733840 7.070023 8.960873 37 1 0 -1.020650 6.776320 10.485671 38 1 0 0.630863 5.739802 11.979828 39 1 0 3.190857 4.948622 8.607838 40 1 0 1.513978 5.969761 7.105379 41 1 0 1.960994 8.672037 2.421738 42 1 0 0.462299 10.806141 -0.986511 43 1 0 -1.565889 11.471805 0.357051 44 1 0 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6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582969 12.242066 7.976606 9.179401 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225736 11.204118 6.763246 8.012192 24 C 6.297184 9.316369 9.898633 5.606810 7.152385 25 C 4.981851 7.997034 8.962268 4.468941 6.128826 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006679 6.919644 6.823278 4.796611 3.125399 33 H 6.776999 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249767 35 H 2.845820 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851076 37 H 4.423458 8.746274 11.360538 6.574107 7.303899 38 H 6.770110 10.822116 12.673207 7.979469 8.812672 39 H 7.122447 9.755115 9.735508 5.794998 7.480522 40 H 4.926400 7.377034 7.952431 3.622004 5.632861 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497293 3.846048 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445862 0.000000 9 N 9.194534 11.289963 7.632506 0.000000 10 C 1.321801 1.358184 5.749634 9.975841 0.000000 11 C 2.203544 1.322386 5.676599 11.356860 2.087248 12 C 2.434926 3.603324 3.376463 10.049171 3.473873 13 C 3.297986 4.422658 2.970481 10.011692 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945685 3.172181 10.364932 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261229 10.413696 6.486658 1.163213 9.127048 20 C 5.643488 7.883093 2.462904 5.393121 6.869690 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280691 9.532484 4.877857 3.510305 8.355119 23 C 7.207157 9.422975 5.089862 2.592214 8.191109 24 C 6.385515 8.562494 4.252122 3.510836 7.373231 25 C 5.552415 7.755021 2.871221 4.833495 6.672523 26 C 4.023513 4.382583 4.427012 11.345339 4.659429 27 C 4.397567 4.502678 5.181884 11.508993 4.787734 28 C 5.483262 5.080319 6.531367 12.821915 5.635111 29 C 6.175875 5.530409 7.208054 13.915188 6.306044 30 C 5.916243 5.428594 6.690524 13.790191 6.208605 31 C 4.909031 4.873724 5.365996 12.571948 5.434531 32 H 2.101061 2.151171 6.370667 9.683597 1.081944 33 H 3.232408 2.149318 6.169883 12.299712 3.147119 34 H 3.262194 5.057395 1.907185 8.163212 4.410045 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932595 3.350793 7.717424 8.207884 37 H 6.922183 9.125001 4.073551 5.635899 8.125580 38 H 8.110475 10.341296 5.835948 3.493214 9.152382 39 H 6.645945 8.713718 4.891962 3.494513 7.515580 40 H 5.142930 7.242542 2.525497 5.647372 6.241391 41 H 4.189002 4.576929 4.923688 10.699241 4.595898 42 H 7.123759 6.257275 8.281066 14.916152 7.131723 43 H 6.713179 6.094324 7.452677 14.704721 6.975820 44 H 3.262787 3.955133 4.085943 10.978860 4.118085 45 H 2.525237 4.187278 2.767062 9.223662 3.752611 46 H 5.647844 6.985383 2.990120 9.638209 6.683626 47 H 6.642788 7.932575 3.470415 10.546424 7.752843 48 H 6.086687 6.954840 4.179217 11.326920 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672534 18 C 6.681096 4.387799 4.270112 3.670762 4.346681 19 C 10.394382 8.972016 8.927987 8.919925 9.263361 20 C 7.400319 5.369018 5.282776 4.933532 5.478278 21 C 8.386913 6.411892 6.528306 6.146295 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885184 23 C 9.275488 7.683388 7.628971 7.543355 7.934259 24 C 8.393227 6.839690 6.597874 6.599030 6.872931 25 C 7.414730 5.641201 5.342666 5.237060 5.562499 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416442 4.729811 3.809707 4.770107 4.655266 29 C 4.715298 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747482 5.877005 4.951738 5.671658 37 H 8.625748 6.564938 6.820664 6.312886 7.046769 38 H 10.104151 8.352759 8.556441 8.275303 8.863557 39 H 8.646138 7.296855 6.939004 7.074724 7.214810 40 H 6.869357 5.155163 4.627042 4.613646 4.791242 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099707 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722659 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290409 6.763000 27 C 4.872032 7.236117 6.550269 10.519518 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777557 7.956509 7.074040 8.928441 7.173709 33 H 5.731540 7.623339 7.225602 11.307132 8.092889 34 H 2.423351 4.173124 3.158015 7.099945 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888031 7.130783 6.269194 9.752748 6.897545 42 H 7.643361 10.059196 9.629629 13.924171 10.616586 43 H 6.521824 8.787495 8.671942 13.627233 9.876278 44 H 3.379879 5.139682 5.008897 9.885333 6.130765 45 H 2.556636 3.927240 3.540244 8.132812 4.485812 46 H 2.766988 4.796140 4.187585 8.573775 5.083938 47 H 2.690422 4.482098 4.395359 9.435863 5.582051 48 H 3.436362 5.706849 5.403191 10.241510 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031113 7.922399 6.712250 27 C 8.698112 9.605299 9.359045 8.136739 7.052742 28 C 10.081361 10.988517 10.717453 9.472961 8.413597 29 C 10.846730 11.853565 11.708559 10.518371 9.377572 30 C 10.332319 11.439312 11.457320 10.361685 9.131649 31 C 8.978971 10.109968 10.189790 9.146837 7.884964 32 H 7.949484 8.401459 8.133983 7.370529 6.859975 33 H 9.105769 10.072957 10.137837 9.239490 8.180891 34 H 5.103123 5.998757 5.846268 4.729827 3.535632 35 H 6.804420 8.074363 8.403189 7.546273 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662784 7.388711 6.406041 42 H 11.923794 12.919525 12.745443 11.534546 10.415744 43 H 11.065131 12.224321 12.325074 11.274988 10.012236 44 H 7.095252 8.253988 8.567304 7.791121 6.554753 45 H 5.426157 6.526787 6.825710 6.107311 4.917480 46 H 6.440693 7.428283 7.307520 6.150609 4.920035 47 H 6.779499 7.936292 8.091807 7.127114 5.814756 48 H 7.831953 8.934990 8.935002 7.822203 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174614 3.708386 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996593 5.879349 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514476 11.166423 10.527522 38 H 10.055660 10.629289 12.014876 12.850660 12.390296 39 H 8.144546 8.173854 9.455354 10.592940 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653414 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041098 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544442 5.215892 5.207856 37 H 9.150444 8.404848 9.278452 5.631468 6.818163 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441075 7.424472 9.518366 5.019106 8.084067 40 H 7.126761 6.495587 7.597878 2.752072 5.630500 41 H 3.369655 5.280515 4.270775 3.172617 4.523839 42 H 3.390749 7.978804 4.877116 6.933497 6.066687 43 H 2.136509 7.995338 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246881 7.426933 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764178 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324220 5.425736 42 H 11.096140 12.249472 13.922002 11.567501 9.485530 43 H 9.734759 11.177379 13.144219 11.543570 9.235691 44 H 6.030580 7.107209 9.061263 8.306250 6.113480 45 H 4.832615 5.528754 7.345065 6.678522 4.606687 46 H 5.807058 6.876305 8.453200 6.377307 4.041499 47 H 5.372208 6.965018 8.864999 7.545791 5.158447 48 H 6.702996 8.111931 9.924023 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824723 48 H 3.557341 5.128180 4.538685 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659567301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1740 1637. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2865 2405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000028 0.000000722 0.000000357 2 9 0.000000339 0.000001098 0.000000678 3 9 -0.000000448 0.000000329 -0.000000123 4 8 -0.000000143 -0.000000073 -0.000000093 5 7 0.000000746 -0.000000239 0.000000388 6 7 0.000000658 -0.000000495 0.000000178 7 7 0.000001162 -0.000000501 0.000000354 8 7 -0.000000164 0.000000064 -0.000000072 9 7 -0.000000459 -0.000002039 -0.000001195 10 6 0.000000939 -0.000000826 0.000000213 11 6 0.000000834 -0.000000159 0.000000527 12 6 0.000000560 0.000000210 0.000000362 13 6 0.000000017 0.000000314 0.000000201 14 6 -0.000000157 0.000000631 0.000000167 15 6 -0.000000679 0.000000835 -0.000000030 16 6 -0.000000171 0.000000459 0.000000170 17 6 -0.000000029 0.000000285 0.000000115 18 6 -0.000000124 -0.000000044 -0.000000145 19 6 -0.000000156 -0.000001832 -0.000000785 20 6 -0.000000187 -0.000000472 -0.000000376 21 6 -0.000000049 -0.000000651 -0.000000321 22 6 -0.000000246 -0.000000991 -0.000000465 23 6 -0.000000341 -0.000001280 -0.000000820 24 6 -0.000000438 -0.000001116 -0.000000903 25 6 -0.000000442 -0.000000687 -0.000000569 26 6 -0.000000027 0.000000521 0.000000199 27 6 -0.000000209 0.000000327 0.000000024 28 6 -0.000000291 0.000000553 0.000000040 29 6 -0.000000105 0.000000888 0.000000329 30 6 0.000000077 0.000001090 0.000000559 31 6 0.000000092 0.000000929 0.000000447 32 1 0.000001033 -0.000001140 0.000000104 33 1 0.000000924 0.000000214 0.000000601 34 1 -0.000000194 -0.000000111 -0.000000171 35 1 -0.000000025 0.000000961 0.000000392 36 1 -0.000000001 0.000000290 0.000000131 37 1 0.000000135 -0.000000488 -0.000000113 38 1 0.000000028 -0.000001200 -0.000000480 39 1 -0.000000588 -0.000001331 -0.000000948 40 1 -0.000000497 -0.000000608 -0.000000547 41 1 -0.000000347 0.000000049 -0.000000170 42 1 -0.000000161 0.000001041 0.000000367 43 1 0.000000200 0.000001392 0.000000728 44 1 0.000000653 0.000000472 0.000000607 45 1 0.000000535 0.000000046 0.000000312 46 1 -0.000000794 0.000000541 -0.000000229 47 1 -0.000000791 0.000001040 -0.000000013 48 1 -0.000000693 0.000000983 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000036 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -4.55D-13 DEPred=-6.61D-12 R= 6.88D-02 Trust test= 6.88D-02 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.79689401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 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2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 -0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.249835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699243 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391328 9.345235 -0.041479 4 8 0 1.083779 8.428251 4.480558 5 7 0 1.110906 11.214542 5.090710 6 7 0 2.125526 10.941219 5.939062 7 7 0 2.681289 12.651142 4.565561 8 7 0 -0.489327 7.380107 6.492310 9 7 0 3.766285 4.199794 11.972322 10 6 0 3.039746 11.827495 5.584275 11 6 0 1.459775 12.231648 4.281601 12 6 0 -0.109697 10.439044 5.114162 13 6 0 -0.053194 9.196324 4.182570 14 6 0 -1.352529 8.344517 4.379680 15 6 0 -1.369749 7.119393 3.455924 16 6 0 -1.475308 7.895682 5.810245 17 6 0 -2.183649 7.277660 8.054299 18 6 0 -0.864030 7.030404 7.772168 19 6 0 2.981167 4.681844 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110585 6.362874 10.063663 22 6 0 0.820021 5.787023 10.912853 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265930 5.345708 9.012289 25 6 0 1.325504 5.920965 8.171948 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188354 9.284799 1.974628 28 6 0 1.303021 9.709452 0.659609 29 6 0 0.339170 10.493151 0.044163 30 6 0 -0.779368 10.860557 0.785695 31 6 0 -0.891915 10.436117 2.099970 32 1 0 3.997289 11.884479 6.084742 33 1 0 0.801811 12.632155 3.523078 34 1 0 0.898478 7.980580 5.330080 35 1 0 -2.210877 8.979446 4.143991 36 1 0 -2.733845 7.070015 8.960871 37 1 0 -1.020688 6.776243 10.485664 38 1 0 0.630829 5.739731 11.979819 39 1 0 3.190896 4.948707 8.607847 40 1 0 1.514014 5.969838 7.105390 41 1 0 1.960986 8.672031 2.421734 42 1 0 0.462291 10.806133 -0.986516 43 1 0 -1.565892 11.471805 0.357049 44 1 0 -0.941701 11.087872 4.836169 45 1 0 -0.251744 10.115182 6.146549 46 1 0 -0.490047 6.497027 3.635561 47 1 0 -2.265127 6.519468 3.637554 48 1 0 -1.371479 7.427380 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447018 3.884227 5.610094 2.852444 0.000000 6 N 5.938703 5.186197 6.195538 3.086661 1.350503 7 N 7.633030 5.326153 5.677845 4.515758 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699491 13.141441 9.011227 10.179111 10 C 7.218948 5.844678 6.183136 4.074169 2.083204 11 C 6.596128 4.018628 5.280928 3.827112 1.345686 12 C 4.088703 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008585 5.879162 2.439833 3.848521 15 C 3.715537 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977105 5.927562 18 C 2.543225 6.358972 8.775470 4.072177 5.347672 19 C 8.188864 11.582969 12.242064 7.976605 9.179391 20 C 3.982864 7.642706 9.471929 4.748865 6.060384 21 C 4.699270 8.734476 10.829032 6.071519 7.054146 22 C 6.073826 9.959790 11.624426 6.958453 7.964918 23 C 6.764675 10.225737 11.204117 6.763245 8.012184 24 C 6.297186 9.316358 9.898619 5.606794 7.152347 25 C 4.981854 7.997023 8.962253 4.468923 6.128787 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683680 29 C 7.844068 3.617362 2.352956 4.949732 5.155930 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611426 1.354431 4.068847 3.688101 3.682630 32 H 8.006677 6.919654 6.823302 4.796608 3.125399 33 H 6.777020 3.412371 5.102595 4.320773 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257324 10.605958 6.040883 6.851084 37 H 4.423456 8.746302 11.360560 6.574132 7.303952 38 H 6.770108 10.822136 12.673224 7.979487 8.812709 39 H 7.122450 9.755094 9.735482 5.794971 7.480461 40 H 4.926405 7.377010 7.952403 3.621966 5.632792 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555517 4.510069 5.769515 5.444169 44 H 4.150770 2.316428 6.159328 3.361936 2.072205 45 H 3.497301 3.846044 6.772765 2.721192 2.044554 46 H 4.208511 4.651706 5.471311 2.630699 5.189938 47 H 3.463530 4.388895 6.572885 3.945793 5.962632 48 H 4.611343 3.467517 4.882061 3.365635 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452534 6.445850 0.000000 9 N 9.194516 11.289934 7.632507 0.000000 10 C 1.321801 1.358184 5.749621 9.975812 0.000000 11 C 2.203544 1.322387 5.676591 11.356842 2.087248 12 C 2.434925 3.603324 3.376464 10.049171 3.473873 13 C 3.297991 4.422653 2.970480 10.011692 4.295826 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743629 6.945679 3.172184 10.364937 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038616 8.044454 2.306736 7.760533 7.354310 18 C 5.252827 7.378639 1.378670 6.862468 6.560367 19 C 8.261212 10.413670 6.486659 1.163213 9.127021 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555438 8.807157 3.732663 4.832393 7.736381 22 C 7.280706 9.532501 4.877859 3.510305 8.355132 23 C 7.207141 9.422954 5.089863 2.592214 8.191086 24 C 6.385467 8.562435 4.252119 3.510837 7.373170 25 C 5.552365 7.754964 2.871218 4.833496 6.672463 26 C 4.023526 4.382582 4.427012 11.345339 4.659437 27 C 4.397585 4.502672 5.181883 11.508992 4.787745 28 C 5.483282 5.080317 6.531367 12.821914 5.635126 29 C 6.175893 5.530414 7.208054 13.915187 6.306062 30 C 5.916258 5.428604 6.690524 13.790190 6.208621 31 C 4.909043 4.873732 5.365997 12.571948 5.434544 32 H 2.101061 2.151171 6.370651 9.683560 1.081944 33 H 3.232408 2.149318 6.169877 12.299697 3.147119 34 H 3.262191 5.057377 1.907183 8.163212 4.410034 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908765 8.932604 3.350793 7.717428 8.207884 37 H 6.922231 9.125059 4.073558 5.635898 8.125632 38 H 8.110508 10.341335 5.835952 3.493214 9.152416 39 H 6.645873 8.713627 4.891958 3.494514 7.515488 40 H 5.142848 7.242450 2.525490 5.647372 6.241297 41 H 4.189019 4.576916 4.923686 10.699239 4.595904 42 H 7.123779 6.257281 8.281066 14.916151 7.131742 43 H 6.713193 6.094338 7.452678 14.704721 6.975837 44 H 3.262785 3.955136 4.085948 10.978863 4.118085 45 H 2.525232 4.187278 2.767062 9.223665 3.752608 46 H 5.647848 6.985372 2.990124 9.638216 6.683623 47 H 6.642789 7.932570 3.470417 10.546429 7.752841 48 H 6.086695 6.954836 4.179220 11.326926 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392945 1.554159 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901110 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522579 1.504342 2.481249 17 C 7.214554 4.789576 4.817717 3.915581 4.672530 18 C 6.681097 4.387806 4.270114 3.670763 4.346680 19 C 10.394366 8.972017 8.927987 8.919926 9.263366 20 C 7.400314 5.369023 5.282777 4.933532 5.478279 21 C 8.386941 6.411920 6.528322 6.146299 6.769049 22 C 9.269087 7.492029 7.594903 7.344597 7.885182 23 C 9.275475 7.683390 7.628971 7.543356 7.934263 24 C 8.393180 6.839669 6.597861 6.599028 6.872940 25 C 7.414684 5.641178 5.342651 5.237056 5.562508 26 C 3.319245 2.518466 1.525002 2.538022 2.997928 27 C 3.752294 3.588020 2.534615 3.622773 3.664302 28 C 4.416432 4.729812 3.809707 4.770106 4.655264 29 C 4.715295 5.090117 4.354551 5.125931 5.093403 30 C 4.372073 4.400200 3.851722 4.424443 4.634111 31 C 3.676124 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220235 6.637704 7.643417 33 H 1.081055 2.858694 3.601514 4.874298 5.925431 34 H 4.414289 2.665912 1.923666 2.470373 3.065771 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131695 5.747493 5.877009 4.951738 5.671652 37 H 8.625807 6.564987 6.820692 6.312896 7.046761 38 H 10.104191 8.352794 8.556460 8.275309 8.863552 39 H 8.646064 7.296818 6.938981 7.074719 7.214823 40 H 6.869278 5.155117 4.627011 4.613639 4.791259 41 H 4.047369 3.828738 2.726234 3.862667 3.817595 42 H 5.547984 6.138419 5.438442 6.176502 6.056706 43 H 5.013395 5.081065 4.701136 5.099707 5.346493 44 H 2.717141 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091392 4.227343 2.788595 2.170440 1.092467 47 H 6.849722 4.710555 3.515002 2.171265 1.092978 48 H 5.882955 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229910 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406286 3.774378 2.452349 2.424897 23 C 6.327704 5.206810 4.270266 1.429002 2.800908 24 C 5.545477 4.944586 3.764671 2.452417 2.425327 25 C 4.161934 3.764122 2.486913 3.718368 1.402650 26 C 3.865292 6.247908 5.756128 10.290409 6.763002 27 C 4.872032 7.236118 6.550270 10.519517 7.365488 28 C 6.126820 8.529474 7.903284 11.853599 8.745243 29 C 6.579276 8.992568 8.553383 12.907193 9.546559 30 C 5.875451 8.224461 7.967938 12.730873 9.097430 31 C 4.534346 6.862832 6.616153 11.491682 7.770012 32 H 6.777548 7.956502 7.074027 8.928407 7.173689 33 H 5.731543 7.623356 7.225607 11.307119 8.092888 34 H 2.423350 4.173125 3.158015 7.099945 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940741 37 H 4.829013 2.741429 2.729873 4.583050 2.163401 38 H 6.866409 5.069143 4.648093 2.675482 3.408061 39 H 6.187464 5.883551 4.634032 2.675958 3.408618 40 H 3.784484 4.035286 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752747 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616586 43 H 6.521825 8.787499 8.671945 13.627233 9.876280 44 H 3.379887 5.139700 5.008909 9.885337 6.130774 45 H 2.556637 3.927251 3.540252 8.132816 4.485819 46 H 2.766988 4.796135 4.187585 8.573782 5.083940 47 H 2.690421 4.482089 4.395356 9.435867 5.582050 48 H 3.436362 5.706845 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411750 1.402897 0.000000 24 C 2.790670 2.428488 1.401916 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036403 9.077349 9.031113 7.922386 6.712235 27 C 8.698125 9.605310 9.359044 8.136725 7.052727 28 C 10.081374 10.988528 10.717452 9.472947 8.413582 29 C 10.846743 11.853576 11.708559 10.518358 9.377559 30 C 10.332333 11.439324 11.457320 10.361672 9.131636 31 C 8.978986 10.109980 10.189791 9.146825 7.884951 32 H 7.949501 8.401468 8.133953 7.370459 6.859909 33 H 9.105800 10.072981 10.137827 9.239448 8.180850 34 H 5.103135 5.998767 5.846268 4.729814 3.535615 35 H 6.804425 8.074367 8.403189 7.546270 6.171283 36 H 2.932181 4.252795 5.275713 5.289010 4.291973 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247587 9.040142 8.662782 7.388696 6.406025 42 H 11.923807 12.919536 12.745442 11.534533 10.415731 43 H 11.065145 12.224333 12.325075 11.274977 10.012224 44 H 7.095284 8.254014 8.567309 7.791106 6.554736 45 H 5.426189 6.526813 6.825714 6.107293 4.917459 46 H 6.440689 7.428281 7.307525 6.150622 4.920048 47 H 6.779487 7.936283 8.091809 7.127129 5.814771 48 H 7.831951 8.934989 8.935006 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627576 5.616181 6.435984 7.197653 7.207272 33 H 3.174596 3.708356 4.122239 4.110015 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312431 9.600722 10.033392 9.220721 37 H 8.340732 9.143875 10.514499 11.166448 10.527548 38 H 10.055679 10.629308 12.014894 12.850678 12.390316 39 H 8.144523 8.173829 9.455330 10.592917 10.578234 40 H 5.893335 6.117167 7.455020 8.467676 8.313680 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995762 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324182 3.653410 4.731920 5.436428 5.219755 47 H 4.007320 4.726405 5.637006 5.956927 5.402373 48 H 2.666399 3.192202 3.926324 4.232111 3.842868 31 32 33 34 35 31 C 0.000000 32 H 6.471512 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041088 4.991168 0.000000 35 H 2.835414 7.123697 4.775365 3.474569 0.000000 36 H 7.860999 8.761241 8.544464 5.215893 5.207856 37 H 9.150471 8.404896 9.278514 5.631489 6.818173 38 H 11.044736 9.156577 10.911059 7.022255 8.942665 39 H 9.441053 7.424369 9.518297 5.019083 8.084061 40 H 7.126736 6.495486 7.597806 2.752034 5.630492 41 H 3.369655 5.280528 4.270741 3.172618 4.523839 42 H 3.390749 7.978830 4.877097 6.933498 6.066688 43 H 2.136509 7.995358 4.120215 6.556890 4.579168 44 H 2.813192 5.156272 2.673734 3.644924 2.556439 45 H 4.109455 4.603097 3.785199 2.558546 3.022969 46 H 4.246878 7.426931 6.270674 2.645813 3.063032 47 H 4.426061 8.601739 6.839895 3.874001 2.512153 48 H 3.062201 7.887415 5.749551 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312186 0.000000 38 H 4.712190 2.456494 0.000000 39 H 6.302946 4.960194 4.306954 0.000000 40 H 4.764190 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804054 10.085865 7.324194 5.425703 42 H 11.096142 12.249496 13.922021 11.567477 9.485505 43 H 9.734763 11.177406 13.144239 11.543549 9.235668 44 H 6.030599 7.107263 9.061302 8.306219 6.113442 45 H 4.832626 5.528807 7.345103 6.678490 4.606642 46 H 5.807053 6.876296 8.453194 6.377325 4.041522 47 H 5.372197 6.964996 8.864983 7.545813 5.158477 48 H 6.702990 8.111926 9.924020 8.087217 5.702668 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566521 7.201936 6.089805 1.771797 0.000000 46 H 3.494508 6.390535 6.054296 4.766688 4.410544 47 H 4.896098 6.869958 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538681 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1660797590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000024 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2960 930. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000736 0.000000284 2 9 0.000000285 0.000001120 0.000000678 3 9 -0.000000470 0.000000343 -0.000000115 4 8 -0.000000154 -0.000000029 -0.000000127 5 7 0.000000609 -0.000000073 0.000000293 6 7 0.000000901 -0.000000691 0.000000185 7 7 0.000000941 -0.000000538 0.000000454 8 7 -0.000000237 0.000000065 -0.000000113 9 7 -0.000000399 -0.000002061 -0.000001141 10 6 0.000000967 -0.000000740 0.000000213 11 6 0.000001062 -0.000000077 0.000000434 12 6 0.000000413 0.000000124 0.000000400 13 6 0.000000053 0.000000354 0.000000119 14 6 -0.000000224 0.000000704 0.000000201 15 6 -0.000000607 0.000000791 -0.000000013 16 6 -0.000000067 0.000000445 0.000000067 17 6 -0.000000036 0.000000272 0.000000118 18 6 -0.000000159 -0.000000039 -0.000000068 19 6 -0.000000462 -0.000001683 -0.000001063 20 6 -0.000000186 -0.000000494 -0.000000239 21 6 -0.000000019 -0.000000632 -0.000000320 22 6 0.000000024 -0.000001092 -0.000000549 23 6 -0.000000341 -0.000001276 -0.000000738 24 6 -0.000000461 -0.000001168 -0.000000697 25 6 -0.000000374 -0.000000778 -0.000000539 26 6 -0.000000032 0.000000542 0.000000257 27 6 -0.000000228 0.000000355 0.000000005 28 6 -0.000000233 0.000000496 0.000000114 29 6 -0.000000143 0.000000920 0.000000333 30 6 0.000000089 0.000001103 0.000000479 31 6 0.000000163 0.000000888 0.000000505 32 1 0.000001017 -0.000001148 0.000000092 33 1 0.000000908 0.000000164 0.000000643 34 1 -0.000000145 -0.000000168 -0.000000151 35 1 -0.000000051 0.000000920 0.000000399 36 1 0.000000063 0.000000287 0.000000149 37 1 0.000000136 -0.000000420 -0.000000129 38 1 0.000000040 -0.000001155 -0.000000515 39 1 -0.000000641 -0.000001348 -0.000000949 40 1 -0.000000540 -0.000000609 -0.000000603 41 1 -0.000000324 0.000000040 -0.000000190 42 1 -0.000000159 0.000001038 0.000000367 43 1 0.000000196 0.000001390 0.000000736 44 1 0.000000646 0.000000470 0.000000558 45 1 0.000000542 0.000000056 0.000000372 46 1 -0.000000820 0.000000537 -0.000000243 47 1 -0.000000809 0.000001047 -0.000000001 48 1 -0.000000696 0.000001009 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000035 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= -4.55D-13 DEPred=-1.25D-11 R= 3.64D-02 Trust test= 3.64D-02 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.87095767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063652D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55452 0.00000 0.00000 0.00002 0.00002 1.55454 D18 -0.59165 0.00000 0.00000 0.00002 0.00002 -0.59163 D19 -2.63012 0.00000 0.00000 0.00002 0.00002 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00193 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00001 -0.00001 -3.12396 D28 0.01391 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 0.00000 0.00000 0.00001 0.00001 -1.11083 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.13854 -0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 0.00000 0.00000 0.00001 0.00001 0.97598 D38 3.09013 0.00000 0.00000 0.00001 0.00001 3.09014 D39 -1.05805 0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 -0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07153 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 -0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76926 -0.00000 0.00000 -0.00001 -0.00001 -1.76927 D66 1.34384 -0.00000 0.00000 -0.00001 -0.00001 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86768 -0.00000 0.00000 -0.00001 -0.00001 -2.86769 D69 -0.01286 0.00000 0.00000 -0.00000 -0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86932 -0.00000 0.00000 -0.00003 -0.00003 2.86928 D74 -0.27336 -0.00000 0.00000 -0.00003 -0.00003 -0.27340 D75 -0.28802 -0.00000 0.00000 -0.00004 -0.00004 -0.28806 D76 2.85248 -0.00000 0.00000 -0.00004 -0.00004 2.85245 D77 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02959 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D85 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00630 D86 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D87 -3.11697 0.00000 0.00000 0.00000 0.00000 -3.11696 D88 0.01523 0.00000 0.00000 0.00000 0.00000 0.01523 D89 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D90 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D91 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D92 -3.13164 0.00000 0.00000 0.00000 0.00000 -3.13164 D93 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D94 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D95 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D96 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D98 -3.13289 0.00000 0.00000 -0.00000 -0.00000 -3.13289 D99 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.12900 0.00000 0.00000 -0.00000 -0.00000 -3.12900 D102 0.01326 0.00000 0.00000 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-0.00000 -0.00000 0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.299158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699241 2 9 0 -1.993318 10.817164 2.790036 3 9 0 2.391340 9.345247 -0.041473 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110898 11.214546 5.090710 6 7 0 2.125529 10.941221 5.939048 7 7 0 2.681261 12.651171 4.565566 8 7 0 -0.489326 7.380098 6.492306 9 7 0 3.766277 4.199779 11.972321 10 6 0 3.039736 11.827512 5.584265 11 6 0 1.459748 12.231668 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053192 9.196320 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369738 7.119386 3.455921 16 6 0 -1.475306 7.895676 5.810241 17 6 0 -2.183645 7.277664 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981161 4.681832 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110565 6.362915 10.063667 22 6 0 0.820039 5.787061 10.912858 23 6 0 2.016330 5.273692 10.389926 24 6 0 2.265906 5.345657 9.012283 25 6 0 1.325483 5.920918 8.171941 26 6 0 0.071829 9.645959 2.730735 27 6 0 1.188361 9.284804 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339177 10.493157 0.044167 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997283 11.884498 6.084723 33 1 0 0.801773 12.632179 3.523102 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210875 8.979436 4.143985 36 1 0 -2.733840 7.070023 8.960873 37 1 0 -1.020649 6.776322 10.485672 38 1 0 0.630864 5.739803 11.979828 39 1 0 3.190856 4.948620 8.607837 40 1 0 1.513977 5.969760 7.105379 41 1 0 1.960995 8.672037 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941709 11.087861 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490036 6.497021 3.635561 47 1 0 -2.265116 6.519460 3.637547 48 1 0 -1.371465 7.427373 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927421 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447010 3.884221 5.610090 2.852449 0.000000 6 N 5.938704 5.186190 6.195516 3.086656 1.350503 7 N 7.633020 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406099 2.760511 4.384994 9 N 9.349223 12.699491 13.141443 9.011228 10.179123 10 C 7.218945 5.844668 6.183120 4.074174 2.083204 11 C 6.596114 4.018618 5.280942 3.827128 1.345686 12 C 4.088692 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963575 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072176 5.347671 19 C 8.188863 11.582969 12.242066 7.976606 9.179402 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699271 8.734461 10.829021 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225736 11.204118 6.763246 8.012193 24 C 6.297184 9.316369 9.898634 5.606810 7.152387 25 C 4.981851 7.997035 8.962268 4.468941 6.128827 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424968 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682624 32 H 8.006679 6.919644 6.823279 4.796611 3.125399 33 H 6.776999 3.412360 5.102630 4.320795 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249767 35 H 2.845820 2.292979 6.231553 3.357359 4.114143 36 H 2.448618 7.257318 10.605958 6.040881 6.851076 37 H 4.423459 8.746273 11.360538 6.574107 7.303898 38 H 6.770110 10.822116 12.673207 7.979469 8.812672 39 H 7.122447 9.755115 9.735508 5.794998 7.480523 40 H 4.926400 7.377034 7.952432 3.622005 5.632863 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444162 44 H 4.150752 2.316429 6.159331 3.361936 2.072204 45 H 3.497293 3.846048 6.772763 2.721190 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463541 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467520 4.882061 3.365632 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452544 6.445863 0.000000 9 N 9.194535 11.289964 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975842 0.000000 11 C 2.203544 1.322386 5.676599 11.356861 2.087248 12 C 2.434926 3.603325 3.376463 10.049172 3.473873 13 C 3.297986 4.422658 2.970481 10.011692 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945685 3.172181 10.364932 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044448 2.306737 7.760531 7.354311 18 C 5.252834 7.378644 1.378670 6.862467 6.560376 19 C 8.261230 10.413697 6.486658 1.163213 9.127049 20 C 5.643488 7.883093 2.462904 5.393121 6.869691 21 C 6.555417 8.807132 3.732659 4.832392 7.736360 22 C 7.280691 9.532484 4.877857 3.510305 8.355119 23 C 7.207158 9.422976 5.089862 2.592214 8.191110 24 C 6.385516 8.562496 4.252122 3.510836 7.373233 25 C 5.552416 7.755022 2.871221 4.833495 6.672524 26 C 4.023513 4.382583 4.427012 11.345339 4.659429 27 C 4.397567 4.502679 5.181884 11.508993 4.787734 28 C 5.483262 5.080319 6.531367 12.821915 5.635111 29 C 6.175875 5.530409 7.208054 13.915188 6.306044 30 C 5.916243 5.428594 6.690524 13.790191 6.208605 31 C 4.909031 4.873724 5.365996 12.571948 5.434531 32 H 2.101061 2.151171 6.370667 9.683598 1.081944 33 H 3.232408 2.149318 6.169883 12.299713 3.147119 34 H 3.262194 5.057395 1.907185 8.163213 4.410046 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932595 3.350793 7.717424 8.207884 37 H 6.922182 9.125000 4.073551 5.635899 8.125579 38 H 8.110474 10.341296 5.835948 3.493214 9.152382 39 H 6.645948 8.713720 4.891962 3.494513 7.515582 40 H 5.142932 7.242544 2.525497 5.647372 6.241393 41 H 4.189002 4.576930 4.923688 10.699241 4.595898 42 H 7.123759 6.257275 8.281066 14.916152 7.131723 43 H 6.713179 6.094324 7.452677 14.704721 6.975820 44 H 3.262787 3.955133 4.085943 10.978861 4.118085 45 H 2.525238 4.187278 2.767062 9.223662 3.752611 46 H 5.647844 6.985384 2.990120 9.638209 6.683627 47 H 6.642789 7.932575 3.470415 10.546424 7.752843 48 H 6.086687 6.954840 4.179217 11.326920 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214543 4.789565 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346681 19 C 10.394383 8.972017 8.927987 8.919925 9.263361 20 C 7.400319 5.369018 5.282776 4.933532 5.478278 21 C 8.386912 6.411892 6.528306 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885184 23 C 9.275489 7.683389 7.628971 7.543355 7.934259 24 C 8.393228 6.839691 6.597875 6.599030 6.872931 25 C 7.414731 5.641202 5.342666 5.237060 5.562498 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372070 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470373 3.065768 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131681 5.747481 5.877005 4.951738 5.671658 37 H 8.625747 6.564938 6.820664 6.312886 7.046769 38 H 10.104151 8.352759 8.556440 8.275303 8.863557 39 H 8.646140 7.296856 6.939005 7.074724 7.214810 40 H 6.869358 5.155164 4.627043 4.613646 4.791242 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519518 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777557 7.956509 7.074041 8.928443 7.173709 33 H 5.731540 7.623339 7.225603 11.307133 8.092889 34 H 2.423351 4.173124 3.158015 7.099945 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784487 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059196 9.629629 13.924171 10.616586 43 H 6.521824 8.787495 8.671942 13.627233 9.876278 44 H 3.379879 5.139682 5.008897 9.885334 6.130765 45 H 2.556636 3.927240 3.540244 8.132812 4.485812 46 H 2.766988 4.796140 4.187584 8.573775 5.083938 47 H 2.690422 4.482098 4.395359 9.435863 5.582051 48 H 3.436362 5.706849 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036389 9.077337 9.031113 7.922400 6.712250 27 C 8.698111 9.605299 9.359045 8.136739 7.052742 28 C 10.081361 10.988517 10.717453 9.472961 8.413597 29 C 10.846730 11.853565 11.708560 10.518371 9.377573 30 C 10.332319 11.439312 11.457320 10.361685 9.131649 31 C 8.978971 10.109968 10.189790 9.146837 7.884964 32 H 7.949484 8.401459 8.133984 7.370531 6.859977 33 H 9.105769 10.072957 10.137837 9.239491 8.180892 34 H 5.103122 5.998757 5.846268 4.729828 3.535632 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247575 9.040132 8.662784 7.388711 6.406041 42 H 11.923794 12.919525 12.745443 11.534546 10.415744 43 H 11.065131 12.224321 12.325074 11.274989 10.012236 44 H 7.095252 8.253988 8.567305 7.791122 6.554754 45 H 5.426156 6.526787 6.825710 6.107312 4.917481 46 H 6.440693 7.428283 7.307520 6.150609 4.920035 47 H 6.779499 7.936292 8.091806 7.127114 5.814755 48 H 7.831953 8.934989 8.935001 7.822203 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207253 33 H 3.174614 3.708386 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996593 5.879349 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340706 9.143851 10.514475 11.166423 10.527522 38 H 10.055660 10.629289 12.014875 12.850659 12.390296 39 H 8.144547 8.173854 9.455355 10.592941 10.578257 40 H 5.893364 6.117198 7.455048 8.467702 8.313705 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436433 5.219759 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842871 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544442 5.215892 5.207856 37 H 9.150444 8.404847 9.278451 5.631467 6.818163 38 H 11.044716 9.156545 10.911016 7.022239 8.942658 39 H 9.441075 7.424475 9.518368 5.019106 8.084068 40 H 7.126762 6.495589 7.597879 2.752072 5.630500 41 H 3.369655 5.280515 4.270775 3.172617 4.523839 42 H 3.390749 7.978805 4.877117 6.933497 6.066687 43 H 2.136509 7.995338 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426933 6.270692 2.645809 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741661 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.712197 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804031 10.085848 7.324221 5.425737 42 H 11.096140 12.249471 13.922002 11.567501 9.485530 43 H 9.734759 11.177379 13.144219 11.543571 9.235691 44 H 6.030580 7.107209 9.061263 8.306251 6.113481 45 H 4.832614 5.528753 7.345064 6.678524 4.606688 46 H 5.807059 6.876305 8.453200 6.377307 4.041498 47 H 5.372208 6.965018 8.864999 7.545790 5.158446 48 H 6.702996 8.111931 9.924023 8.087205 5.702654 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996188 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390540 6.054301 4.766686 4.410543 47 H 4.896100 6.869959 5.981329 4.904937 4.824723 48 H 3.557341 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659223009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2754 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2615 2524. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000013 0.000000737 0.000000353 2 9 0.000000357 0.000001093 0.000000667 3 9 -0.000000432 0.000000323 -0.000000136 4 8 -0.000000164 -0.000000068 -0.000000079 5 7 0.000000935 -0.000000284 0.000000496 6 7 0.000000468 -0.000000411 0.000000029 7 7 0.000001295 -0.000000389 0.000000293 8 7 -0.000000214 0.000000080 -0.000000070 9 7 -0.000000384 -0.000002087 -0.000001127 10 6 0.000000935 -0.000000943 0.000000313 11 6 0.000000577 -0.000000300 0.000000562 12 6 0.000000647 0.000000310 0.000000362 13 6 0.000000007 0.000000319 0.000000194 14 6 -0.000000159 0.000000623 0.000000157 15 6 -0.000000690 0.000000842 -0.000000030 16 6 -0.000000096 0.000000419 0.000000229 17 6 -0.000000037 0.000000285 0.000000125 18 6 -0.000000072 -0.000000027 -0.000000238 19 6 -0.000000506 -0.000001613 -0.000001100 20 6 -0.000000186 -0.000000471 -0.000000397 21 6 -0.000000046 -0.000000668 -0.000000245 22 6 -0.000000063 -0.000001078 -0.000000526 23 6 -0.000000187 -0.000001373 -0.000000700 24 6 -0.000000469 -0.000001126 -0.000000688 25 6 -0.000000383 -0.000000709 -0.000000578 26 6 -0.000000017 0.000000516 0.000000174 27 6 -0.000000242 0.000000330 0.000000059 28 6 -0.000000289 0.000000548 0.000000052 29 6 -0.000000100 0.000000894 0.000000312 30 6 0.000000053 0.000001094 0.000000592 31 6 0.000000103 0.000000908 0.000000461 32 1 0.000001076 -0.000001125 0.000000112 33 1 0.000000941 0.000000239 0.000000587 34 1 -0.000000188 -0.000000107 -0.000000182 35 1 -0.000000022 0.000000962 0.000000390 36 1 -0.000000020 0.000000285 0.000000148 37 1 0.000000114 -0.000000486 -0.000000116 38 1 -0.000000002 -0.000001187 -0.000000517 39 1 -0.000000625 -0.000001305 -0.000000966 40 1 -0.000000503 -0.000000600 -0.000000548 41 1 -0.000000354 0.000000053 -0.000000175 42 1 -0.000000159 0.000001044 0.000000358 43 1 0.000000199 0.000001396 0.000000722 44 1 0.000000657 0.000000450 0.000000622 45 1 0.000000533 0.000000052 0.000000277 46 1 -0.000000793 0.000000543 -0.000000228 47 1 -0.000000789 0.000001036 -0.000000016 48 1 -0.000000693 0.000000978 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000050 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 4.09D-12 DEPred=-1.30D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.73421625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 -0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 -0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92803 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24933 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 -0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11673 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00361 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.039899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965484 7.979468 6.699243 2 9 0 -1.993319 10.817172 2.790037 3 9 0 2.391325 9.345232 -0.041481 4 8 0 1.083778 8.428251 4.480557 5 7 0 1.110909 11.214539 5.090711 6 7 0 2.125526 10.941215 5.939065 7 7 0 2.681298 12.651134 4.565561 8 7 0 -0.489328 7.380109 6.492310 9 7 0 3.766288 4.199801 11.972322 10 6 0 3.039749 11.827487 5.584278 11 6 0 1.459782 12.231643 4.281601 12 6 0 -0.109696 10.439045 5.114162 13 6 0 -0.053195 9.196324 4.182569 14 6 0 -1.352530 8.344519 4.379680 15 6 0 -1.369752 7.119395 3.455924 16 6 0 -1.475309 7.895683 5.810245 17 6 0 -2.183650 7.277657 8.054298 18 6 0 -0.864031 7.030404 7.772167 19 6 0 2.981169 4.681850 11.262194 20 6 0 0.123640 6.433674 8.681928 21 6 0 -0.110591 6.362864 10.063661 22 6 0 0.820016 5.787015 10.912852 23 6 0 2.016336 5.273704 10.389927 24 6 0 2.265936 5.345722 9.012291 25 6 0 1.325510 5.920978 8.171949 26 6 0 0.071824 9.645959 2.730732 27 6 0 1.188351 9.284798 1.974627 28 6 0 1.303018 9.709451 0.659608 29 6 0 0.339168 10.493150 0.044163 30 6 0 -0.779369 10.860557 0.785694 31 6 0 -0.891916 10.436118 2.099970 32 1 0 3.997292 11.884470 6.084747 33 1 0 0.801822 12.632150 3.523075 34 1 0 0.898476 7.980580 5.330080 35 1 0 -2.210878 8.979449 4.143992 36 1 0 -2.733847 7.070011 8.960870 37 1 0 -1.020698 6.776223 10.485662 38 1 0 0.630820 5.739715 11.979816 39 1 0 3.190908 4.948731 8.607851 40 1 0 1.514024 5.969859 7.105393 41 1 0 1.960984 8.672028 2.421733 42 1 0 0.462288 10.806132 -0.986517 43 1 0 -1.565893 11.471807 0.357050 44 1 0 -0.941699 11.087875 4.836168 45 1 0 -0.251744 10.115184 6.146549 46 1 0 -0.490051 6.497028 3.635560 47 1 0 -2.265131 6.519471 3.637555 48 1 0 -1.371484 7.427382 2.407526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927429 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639018 4.246566 4.795765 0.000000 5 N 5.447021 3.884229 5.610095 2.852442 0.000000 6 N 5.938703 5.186198 6.195542 3.086661 1.350503 7 N 7.633034 5.326157 5.677844 4.515754 2.192192 8 N 2.556052 5.270884 7.406098 2.760509 4.384985 9 N 9.349224 12.699489 13.141440 9.011226 10.179104 10 C 7.218949 5.844681 6.183140 4.074167 2.083204 11 C 6.596133 4.018632 5.280926 3.827108 1.345686 12 C 4.088707 3.015389 5.833711 2.422628 1.446312 13 C 4.036807 2.886238 4.882669 1.404080 2.500610 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715535 3.808647 5.597490 2.963577 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346404 9.526117 4.977105 5.927564 18 C 2.543225 6.358972 8.775470 4.072177 5.347671 19 C 8.188864 11.582968 12.242063 7.976604 9.179385 20 C 3.982864 7.642706 9.471929 4.748865 6.060381 21 C 4.699270 8.734480 10.829035 6.071523 7.054151 22 C 6.073826 9.959792 11.624428 6.958456 7.964921 23 C 6.764675 10.225737 11.204116 6.763245 8.012179 24 C 6.297187 9.316355 9.898616 5.606790 7.152335 25 C 4.981854 7.997019 8.962250 4.468918 6.128774 26 C 5.267969 2.374883 3.627077 2.359820 3.018218 27 C 6.424969 3.624374 2.348508 2.650339 3.666044 28 C 7.595403 4.078187 1.344839 4.035987 4.683681 29 C 7.844069 3.617362 2.352956 4.949732 5.155932 30 C 6.931798 2.343703 3.610226 4.799942 4.715042 31 C 5.611428 1.354431 4.068847 3.688101 3.682632 32 H 8.006677 6.919657 6.823308 4.796607 3.125399 33 H 6.777026 3.412375 5.102589 4.320769 2.136033 34 H 4.099366 4.781271 5.739733 0.977974 3.249756 35 H 2.845821 2.292979 6.231553 3.357358 4.114144 36 H 2.448617 7.257326 10.605957 6.040883 6.851087 37 H 4.423456 8.746308 11.360565 6.574138 7.303965 38 H 6.770107 10.822140 12.673228 7.979491 8.812716 39 H 7.122451 9.755089 9.735476 5.794964 7.480442 40 H 4.926406 7.377004 7.952396 3.621956 5.632771 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125374 43 H 7.374191 2.555517 4.510069 5.769515 5.444172 44 H 4.150777 2.316428 6.159327 3.361936 2.072205 45 H 3.497304 3.846043 6.772766 2.721192 2.044554 46 H 4.208509 4.651705 5.471309 2.630699 5.189937 47 H 3.463527 4.388895 6.572885 3.945793 5.962632 48 H 4.611341 3.467516 4.882061 3.365636 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452530 6.445846 0.000000 9 N 9.194507 11.289922 7.632506 0.000000 10 C 1.321801 1.358184 5.749616 9.975799 0.000000 11 C 2.203544 1.322387 5.676588 11.356833 2.087248 12 C 2.434925 3.603324 3.376463 10.049168 3.473872 13 C 3.297992 4.422651 2.970480 10.011690 4.295825 14 C 4.612091 5.903664 2.477581 10.051328 5.733607 15 C 5.743629 6.945678 3.172185 10.364940 6.792623 16 C 4.717825 6.437463 1.305063 8.894103 5.991319 17 C 6.038615 8.044455 2.306736 7.760533 7.354309 18 C 5.252824 7.378637 1.378670 6.862467 6.560363 19 C 8.261203 10.413659 6.486659 1.163213 9.127009 20 C 5.643472 7.883077 2.462904 5.393122 6.869670 21 C 6.555441 8.807161 3.732664 4.832392 7.736383 22 C 7.280707 9.532502 4.877860 3.510305 8.355132 23 C 7.207133 9.422944 5.089863 2.592214 8.191075 24 C 6.385450 8.562416 4.252119 3.510837 7.373150 25 C 5.552349 7.754946 2.871217 4.833496 6.672444 26 C 4.023529 4.382583 4.427012 11.345337 4.659439 27 C 4.397589 4.502671 5.181883 11.508990 4.787747 28 C 5.483287 5.080318 6.531367 12.821913 5.635130 29 C 6.175898 5.530417 7.208054 13.915185 6.306066 30 C 5.916262 5.428607 6.690524 13.790189 6.208625 31 C 4.909046 4.873735 5.365996 12.571947 5.434547 32 H 2.101061 2.151172 6.370646 9.683544 1.081944 33 H 3.232408 2.149318 6.169875 12.299689 3.147119 34 H 3.262188 5.057372 1.907183 8.163211 4.410030 35 H 5.086769 6.131262 3.322081 10.947799 6.144497 36 H 6.908765 8.932606 3.350793 7.717428 8.207884 37 H 6.922242 9.125072 4.073560 5.635897 8.125643 38 H 8.110513 10.341342 5.835953 3.493214 9.152422 39 H 6.645850 8.713599 4.891957 3.494514 7.515459 40 H 5.142824 7.242424 2.525489 5.647371 6.241269 41 H 4.189023 4.576913 4.923686 10.699238 4.595906 42 H 7.123784 6.257284 8.281066 14.916150 7.131747 43 H 6.713196 6.094343 7.452678 14.704720 6.975842 44 H 3.262784 3.955137 4.085948 10.978861 4.118085 45 H 2.525231 4.187278 2.767062 9.223663 3.752608 46 H 5.647847 6.985369 2.990126 9.638220 6.683621 47 H 6.642789 7.932569 3.470418 10.546432 7.752840 48 H 6.086696 6.954836 4.179221 11.326928 6.993687 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392944 1.554160 0.000000 14 C 4.798797 2.543843 1.566108 0.000000 15 C 5.901109 3.918874 2.564170 1.534455 0.000000 16 C 5.454545 2.969532 2.522579 1.504342 2.481248 17 C 7.214557 4.789579 4.817718 3.915581 4.672528 18 C 6.681096 4.387807 4.270114 3.670763 4.346680 19 C 10.394358 8.972014 8.927986 8.919926 9.263368 20 C 7.400311 5.369023 5.282777 4.933533 5.478280 21 C 8.386946 6.411926 6.528325 6.146301 6.769048 22 C 9.269090 7.492033 7.594906 7.344598 7.885182 23 C 9.275468 7.683388 7.628971 7.543356 7.934265 24 C 8.393165 6.839662 6.597857 6.599028 6.872944 25 C 7.414670 5.641171 5.342647 5.237056 5.562512 26 C 3.319245 2.518466 1.525002 2.538022 2.997927 27 C 3.752292 3.588021 2.534615 3.622773 3.664302 28 C 4.416431 4.729812 3.809707 4.770106 4.655263 29 C 4.715296 5.090117 4.354551 5.125931 5.093403 30 C 4.372075 4.400200 3.851722 4.424443 4.634110 31 C 3.676126 3.114037 2.564714 3.127943 3.614912 32 H 3.132223 4.460789 5.220235 6.637703 7.643416 33 H 1.081055 2.858694 3.601512 4.874299 5.925430 34 H 4.414284 2.665911 1.923666 2.470373 3.065773 35 H 4.906063 2.736168 2.168898 1.093365 2.154236 36 H 8.131699 5.747497 5.877011 4.951737 5.671650 37 H 8.625820 6.564999 6.820698 6.312898 7.046759 38 H 10.104199 8.352801 8.556465 8.275310 8.863551 39 H 8.646042 7.296807 6.938974 7.074718 7.214828 40 H 6.869256 5.155104 4.627002 4.613638 4.791265 41 H 4.047365 3.828738 2.726233 3.862667 3.817594 42 H 5.547985 6.138419 5.438442 6.176502 6.056705 43 H 5.013398 5.081065 4.701136 5.099707 5.346493 44 H 2.717142 1.091095 2.189656 2.811257 4.223403 45 H 3.299508 1.091278 2.177370 2.732912 4.179013 46 H 6.091389 4.227343 2.788595 2.170440 1.092467 47 H 6.849721 4.710555 3.515003 2.171265 1.092978 48 H 5.882954 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432997 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610913 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722662 3.028525 2.502844 3.717697 1.403233 22 C 5.979264 4.406286 3.774378 2.452348 2.424898 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944587 3.764671 2.452416 2.425327 25 C 4.161934 3.764123 2.486913 3.718367 1.402650 26 C 3.865292 6.247909 5.756128 10.290408 6.763002 27 C 4.872032 7.236119 6.550270 10.519516 7.365488 28 C 6.126820 8.529474 7.903284 11.853598 8.745243 29 C 6.579276 8.992568 8.553383 12.907192 9.546559 30 C 5.875451 8.224462 7.967939 12.730872 9.097430 31 C 4.534347 6.862833 6.616153 11.491681 7.770012 32 H 6.777546 7.956500 7.074022 8.928392 7.173681 33 H 5.731544 7.623361 7.225608 11.307112 8.092886 34 H 2.423350 4.173125 3.158015 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607633 2.940742 37 H 4.829015 2.741427 2.729873 4.583049 2.163401 38 H 6.866410 5.069142 4.648093 2.675481 3.408061 39 H 6.187463 5.883552 4.634032 2.675958 3.408618 40 H 3.784484 4.035288 2.687841 4.592437 2.152616 41 H 4.888030 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059198 9.629631 13.924169 10.616586 43 H 6.521826 8.787500 8.671946 13.627232 9.876280 44 H 3.379890 5.139705 5.008911 9.885335 6.130775 45 H 2.556637 3.927254 3.540254 8.132814 4.485819 46 H 2.766988 4.796134 4.187585 8.573785 5.083941 47 H 2.690420 4.482087 4.395356 9.435869 5.582050 48 H 3.436362 5.706844 5.403191 10.241517 6.526176 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790669 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036407 9.077352 9.031113 7.922383 6.712232 27 C 8.698128 9.605312 9.359044 8.136721 7.052723 28 C 10.081376 10.988531 10.717452 9.472943 8.413579 29 C 10.846746 11.853579 11.708559 10.518355 9.377556 30 C 10.332337 11.439326 11.457320 10.361669 9.131633 31 C 8.978989 10.109983 10.189790 9.146821 7.884947 32 H 7.949502 8.401466 8.133940 7.370436 6.859888 33 H 9.105807 10.072984 10.137821 9.239435 8.180838 34 H 5.103138 5.998769 5.846267 4.729810 3.535611 35 H 6.804426 8.074368 8.403189 7.546269 6.171282 36 H 2.932180 4.252794 5.275714 5.289012 4.291975 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875441 3.411286 2.158940 1.084779 2.148251 40 H 3.397820 3.874509 3.394866 2.142704 1.084191 41 H 8.247590 9.040145 8.662782 7.388692 6.406021 42 H 11.923810 12.919538 12.745442 11.534530 10.415727 43 H 11.065148 12.224336 12.325075 11.274974 10.012221 44 H 7.095291 8.254020 8.567309 7.791100 6.554731 45 H 5.426195 6.526819 6.825714 6.107287 4.917452 46 H 6.440689 7.428282 7.307528 6.150627 4.920053 47 H 6.779484 7.936282 8.091812 7.127134 5.814777 48 H 7.831951 8.934990 8.935008 7.822215 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627579 5.616184 6.435989 7.197659 7.207277 33 H 3.174594 3.708351 4.122234 4.110012 3.623805 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302185 8.312431 9.600722 10.033393 9.220722 37 H 8.340739 9.143881 10.514505 11.166454 10.527554 38 H 10.055684 10.629312 12.014898 12.850682 12.390320 39 H 8.144517 8.173822 9.455323 10.592911 10.578228 40 H 5.893327 6.117159 7.455012 8.467669 8.313674 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997076 4.937860 4.995761 4.060094 45 H 3.463043 4.490918 5.717379 6.142569 5.438081 46 H 3.324181 3.653409 4.731918 5.436427 5.219753 47 H 4.007319 4.726405 5.637005 5.956926 5.402372 48 H 2.666398 3.192202 3.926324 4.232110 3.842867 31 32 33 34 35 31 C 0.000000 32 H 6.471516 0.000000 33 H 3.117135 4.163198 0.000000 34 H 4.434949 5.041084 4.991163 0.000000 35 H 2.835414 7.123696 4.775367 3.474569 0.000000 36 H 7.861001 8.761239 8.544469 5.215894 5.207856 37 H 9.150478 8.404907 9.278528 5.631495 6.818175 38 H 11.044740 9.156581 10.911067 7.022259 8.942666 39 H 9.441047 7.424337 9.518277 5.019077 8.084059 40 H 7.126729 6.495456 7.597786 2.752024 5.630491 41 H 3.369655 5.280531 4.270735 3.172618 4.523839 42 H 3.390749 7.978837 4.877094 6.933498 6.066688 43 H 2.136509 7.995363 4.120217 6.556890 4.579169 44 H 2.813191 5.156272 2.673736 3.644924 2.556440 45 H 4.109455 4.603097 3.785200 2.558547 3.022968 46 H 4.246877 7.426930 6.270671 2.645814 3.063032 47 H 4.426060 8.601738 6.839894 3.874002 2.512153 48 H 3.062200 7.887416 5.749550 3.741666 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312181 0.000000 38 H 4.712187 2.456493 0.000000 39 H 6.302949 4.960194 4.306954 0.000000 40 H 4.764193 4.301309 4.959135 2.472250 0.000000 41 H 8.207814 8.804059 10.085869 7.324187 5.425695 42 H 11.096142 12.249502 13.922025 11.567471 9.485498 43 H 9.734765 11.177412 13.144243 11.543543 9.235662 44 H 6.030604 7.107275 9.061310 8.306209 6.113431 45 H 4.832630 5.528820 7.345111 6.678480 4.606629 46 H 5.807052 6.876295 8.453194 6.377331 4.041530 47 H 5.372194 6.964991 8.864980 7.545821 5.158487 48 H 6.702989 8.111925 9.924020 8.087221 5.702673 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482340 5.996183 4.538670 0.000000 45 H 4.566521 7.201935 6.089804 1.771797 0.000000 46 H 3.494507 6.390533 6.054295 4.766688 4.410545 47 H 4.896098 6.869957 5.981327 4.904942 4.824720 48 H 3.557343 5.128177 4.538680 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661956512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000028 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2608 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3257 381. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000022 0.000000734 0.000000269 2 9 0.000000267 0.000001124 0.000000686 3 9 -0.000000482 0.000000349 -0.000000107 4 8 -0.000000146 -0.000000030 -0.000000139 5 7 0.000000565 -0.000000022 0.000000235 6 7 0.000000988 -0.000000755 0.000000259 7 7 0.000000841 -0.000000587 0.000000472 8 7 -0.000000242 0.000000066 -0.000000112 9 7 -0.000000412 -0.000002052 -0.000001154 10 6 0.000000973 -0.000000687 0.000000174 11 6 0.000001186 0.000000004 0.000000405 12 6 0.000000346 0.000000067 0.000000410 13 6 0.000000056 0.000000338 0.000000107 14 6 -0.000000227 0.000000716 0.000000210 15 6 -0.000000592 0.000000785 -0.000000012 16 6 -0.000000069 0.000000470 0.000000017 17 6 -0.000000031 0.000000268 0.000000124 18 6 -0.000000186 -0.000000052 -0.000000007 19 6 -0.000000358 -0.000001753 -0.000000968 20 6 -0.000000203 -0.000000493 -0.000000224 21 6 -0.000000031 -0.000000617 -0.000000316 22 6 -0.000000032 -0.000001061 -0.000000546 23 6 -0.000000368 -0.000001261 -0.000000749 24 6 -0.000000459 -0.000001164 -0.000000769 25 6 -0.000000365 -0.000000788 -0.000000552 26 6 -0.000000037 0.000000547 0.000000282 27 6 -0.000000209 0.000000357 -0.000000019 28 6 -0.000000229 0.000000491 0.000000120 29 6 -0.000000150 0.000000922 0.000000340 30 6 0.000000105 0.000001104 0.000000451 31 6 0.000000165 0.000000897 0.000000505 32 1 0.000000995 -0.000001151 0.000000084 33 1 0.000000916 0.000000141 0.000000666 34 1 -0.000000147 -0.000000171 -0.000000143 35 1 -0.000000058 0.000000917 0.000000398 36 1 0.000000082 0.000000285 0.000000142 37 1 0.000000143 -0.000000412 -0.000000135 38 1 0.000000042 -0.000001151 -0.000000504 39 1 -0.000000634 -0.000001359 -0.000000954 40 1 -0.000000547 -0.000000610 -0.000000614 41 1 -0.000000317 0.000000038 -0.000000192 42 1 -0.000000160 0.000001035 0.000000374 43 1 0.000000196 0.000001388 0.000000740 44 1 0.000000641 0.000000481 0.000000541 45 1 0.000000539 0.000000049 0.000000403 46 1 -0.000000824 0.000000536 -0.000000245 47 1 -0.000000811 0.000001051 0.000000002 48 1 -0.000000696 0.000001014 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000048 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= -3.59D-11 DEPred=-2.04D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.12198943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 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0.00080 D121 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.309474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979473 6.699241 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041472 4 8 0 1.083783 8.428250 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939046 7 7 0 2.681258 12.651173 4.565567 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199777 11.972321 10 6 0 3.039735 11.827514 5.584264 11 6 0 1.459746 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895675 5.810241 17 6 0 -2.183645 7.277664 8.054299 18 6 0 -0.864028 7.030403 7.772166 19 6 0 2.981160 4.681831 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110563 6.362918 10.063668 22 6 0 0.820040 5.787064 10.912859 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265904 5.345652 9.012282 25 6 0 1.325481 5.920914 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709461 0.659614 29 6 0 0.339178 10.493157 0.044168 30 6 0 -0.779363 10.860557 0.785697 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084722 33 1 0 0.801769 12.632181 3.523103 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070023 8.960873 37 1 0 -1.020646 6.776329 10.485672 38 1 0 0.630866 5.739809 11.979829 39 1 0 3.190852 4.948613 8.607836 40 1 0 1.513974 5.969753 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462300 10.806140 -0.986511 43 1 0 -1.565889 11.471804 0.357051 44 1 0 -0.941709 11.087861 4.836175 45 1 0 -0.251741 10.115174 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637547 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884220 5.610090 2.852449 0.000000 6 N 5.938704 5.186189 6.195514 3.086656 1.350503 7 N 7.633019 5.326140 5.677852 4.515776 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141444 9.011228 10.179125 10 C 7.218945 5.844667 6.183119 4.074175 2.083204 11 C 6.596113 4.018617 5.280944 3.827130 1.345686 12 C 4.088692 3.015389 5.833711 2.422629 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346397 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188862 11.582969 12.242066 7.976606 9.179404 20 C 3.982864 7.642703 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054117 22 C 6.073827 9.959776 11.624415 6.958441 7.964897 23 C 6.764674 10.225737 11.204119 6.763246 8.012194 24 C 6.297184 9.316370 9.898635 5.606811 7.152391 25 C 4.981851 7.997036 8.962269 4.468943 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155923 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006679 6.919643 6.823277 4.796611 3.125399 33 H 6.776998 3.412359 5.102633 4.320797 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249768 35 H 2.845820 2.292979 6.231553 3.357359 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746271 11.360536 6.574105 7.303894 38 H 6.770110 10.822115 12.673206 7.979467 8.812669 39 H 7.122447 9.755117 9.735510 5.795001 7.480529 40 H 4.926399 7.377036 7.952434 3.622009 5.632869 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125364 43 H 7.374185 2.555516 4.510069 5.769515 5.444161 44 H 4.150751 2.316429 6.159331 3.361936 2.072204 45 H 3.497292 3.846048 6.772763 2.721189 2.044555 46 H 4.208517 4.651710 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611349 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194537 11.289967 7.632505 0.000000 10 C 1.321801 1.358184 5.749636 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603325 3.376463 10.049172 3.473873 13 C 3.297986 4.422659 2.970481 10.011692 4.295825 14 C 4.612093 5.903669 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038620 8.044448 2.306737 7.760531 7.354312 18 C 5.252835 7.378644 1.378670 6.862466 6.560377 19 C 8.261232 10.413701 6.486658 1.163213 9.127053 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555416 8.807130 3.732659 4.832392 7.736359 22 C 7.280690 9.532484 4.877856 3.510305 8.355118 23 C 7.207160 9.422979 5.089862 2.592214 8.191113 24 C 6.385521 8.562502 4.252122 3.510836 7.373239 25 C 5.552421 7.755028 2.871222 4.833495 6.672530 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397565 4.502679 5.181884 11.508993 4.787734 28 C 5.483260 5.080320 6.531367 12.821915 5.635110 29 C 6.175873 5.530409 7.208054 13.915188 6.306043 30 C 5.916242 5.428593 6.690524 13.790191 6.208604 31 C 4.909030 4.873724 5.365996 12.571948 5.434530 32 H 2.101061 2.151171 6.370669 9.683603 1.081944 33 H 3.232408 2.149318 6.169883 12.299715 3.147119 34 H 3.262195 5.057397 1.907185 8.163213 4.410047 35 H 5.086772 6.131260 3.322081 10.947799 6.144498 36 H 6.908768 8.932594 3.350793 7.717423 8.207884 37 H 6.922179 9.124996 4.073551 5.635899 8.125575 38 H 8.110472 10.341294 5.835948 3.493214 9.152380 39 H 6.645955 8.713729 4.891963 3.494513 7.515591 40 H 5.142939 7.242553 2.525498 5.647372 6.241401 41 H 4.189000 4.576931 4.923688 10.699242 4.595898 42 H 7.123758 6.257275 8.281066 14.916153 7.131722 43 H 6.713178 6.094323 7.452677 14.704721 6.975819 44 H 3.262787 3.955132 4.085943 10.978861 4.118085 45 H 2.525238 4.187278 2.767062 9.223663 3.752611 46 H 5.647844 6.985385 2.990120 9.638208 6.683627 47 H 6.642788 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326919 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270111 3.670762 4.346681 19 C 10.394385 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369018 5.282776 4.933532 5.478278 21 C 8.386910 6.411890 6.528305 6.146294 6.769053 22 C 9.269066 7.492005 7.594889 7.344592 7.885184 23 C 9.275491 7.683389 7.628971 7.543355 7.934258 24 C 8.393233 6.839693 6.597876 6.599031 6.872930 25 C 7.414736 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518465 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132222 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601526 4.874302 5.925443 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625743 6.564934 6.820662 6.312886 7.046769 38 H 10.104149 8.352756 8.556439 8.275302 8.863558 39 H 8.646146 7.296860 6.939007 7.074724 7.214808 40 H 6.869365 5.155168 4.627045 4.613646 4.791240 41 H 4.047390 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777557 7.956509 7.074042 8.928447 7.173711 33 H 5.731540 7.623338 7.225602 11.307135 8.092889 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187466 5.883545 4.634031 2.675957 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627233 9.876278 44 H 3.379879 5.139682 5.008897 9.885334 6.130765 45 H 2.556636 3.927240 3.540244 8.132813 4.485812 46 H 2.766988 4.796140 4.187584 8.573774 5.083938 47 H 2.690422 4.482099 4.395359 9.435862 5.582050 48 H 3.436362 5.706850 5.403191 10.241509 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077336 9.031113 7.922401 6.712251 27 C 8.698111 9.605298 9.359046 8.136740 7.052744 28 C 10.081360 10.988517 10.717453 9.472962 8.413598 29 C 10.846729 11.853564 11.708560 10.518373 9.377574 30 C 10.332318 11.439311 11.457320 10.361686 9.131651 31 C 8.978970 10.109967 10.189790 9.146838 7.884965 32 H 7.949483 8.401459 8.133988 7.370538 6.859983 33 H 9.105767 10.072956 10.137839 9.239495 8.180896 34 H 5.103122 5.998756 5.846268 4.729829 3.535634 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252798 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662784 7.388713 6.406043 42 H 11.923793 12.919524 12.745443 11.534548 10.415745 43 H 11.065130 12.224320 12.325075 11.274990 10.012237 44 H 7.095250 8.253987 8.567305 7.791124 6.554756 45 H 5.426154 6.526786 6.825711 6.107314 4.917484 46 H 6.440693 7.428283 7.307519 6.150608 4.920034 47 H 6.779500 7.936293 8.091806 7.127113 5.814754 48 H 7.831953 8.934989 8.935001 7.822202 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435960 7.197629 7.207251 33 H 3.174615 3.708388 4.122272 4.110038 3.623814 34 H 3.195848 3.611658 4.996593 5.879349 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340704 9.143849 10.514473 11.166421 10.527520 38 H 10.055659 10.629288 12.014874 12.850658 12.390295 39 H 8.144549 8.173857 9.455357 10.592943 10.578259 40 H 5.893367 6.117201 7.455051 8.467705 8.313707 41 H 2.147778 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761247 8.544441 5.215892 5.207856 37 H 9.150442 8.404844 9.278446 5.631466 6.818162 38 H 11.044715 9.156543 10.911013 7.022238 8.942658 39 H 9.441077 7.424485 9.518374 5.019108 8.084068 40 H 7.126764 6.495598 7.597886 2.752076 5.630501 41 H 3.369655 5.280514 4.270778 3.172617 4.523839 42 H 3.390749 7.978803 4.877119 6.933497 6.066687 43 H 2.136509 7.995336 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645809 3.063032 47 H 4.426062 8.601742 6.839901 3.873999 2.512151 48 H 3.062204 7.887409 5.749565 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312207 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764176 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804029 10.085847 7.324224 5.425740 42 H 11.096140 12.249469 13.922001 11.567503 9.485532 43 H 9.734759 11.177377 13.144218 11.543572 9.235693 44 H 6.030579 7.107205 9.061261 8.306255 6.113484 45 H 4.832614 5.528749 7.345062 6.678527 4.606692 46 H 5.807059 6.876306 8.453200 6.377305 4.041496 47 H 5.372208 6.965020 8.865000 7.545788 5.158444 48 H 6.702997 8.111931 9.924023 8.087204 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390541 6.054301 4.766686 4.410544 47 H 4.896100 6.869959 5.981329 4.904937 4.824723 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658897111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000030 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000076 0.000000708 0.000000401 2 9 0.000000359 0.000001091 0.000000670 3 9 -0.000000437 0.000000324 -0.000000127 4 8 -0.000000125 -0.000000078 -0.000000091 5 7 0.000000741 -0.000000364 0.000000446 6 7 0.000000595 -0.000000461 0.000000197 7 7 0.000001276 -0.000000585 0.000000458 8 7 -0.000000093 0.000000063 -0.000000135 9 7 -0.000000423 -0.000002064 -0.000001162 10 6 0.000000955 -0.000000723 0.000000088 11 6 0.000000763 -0.000000114 0.000000522 12 6 0.000000602 0.000000269 0.000000329 13 6 -0.000000013 0.000000278 0.000000223 14 6 -0.000000139 0.000000610 0.000000170 15 6 -0.000000714 0.000000856 -0.000000023 16 6 -0.000000252 0.000000460 0.000000192 17 6 -0.000000080 0.000000310 0.000000076 18 6 -0.000000147 -0.000000046 -0.000000099 19 6 -0.000000344 -0.000001705 -0.000000956 20 6 -0.000000160 -0.000000470 -0.000000406 21 6 -0.000000068 -0.000000657 -0.000000275 22 6 -0.000000163 -0.000001031 -0.000000501 23 6 -0.000000224 -0.000001355 -0.000000741 24 6 -0.000000453 -0.000001124 -0.000000775 25 6 -0.000000420 -0.000000682 -0.000000596 26 6 -0.000000017 0.000000524 0.000000165 27 6 -0.000000202 0.000000314 0.000000033 28 6 -0.000000309 0.000000571 0.000000026 29 6 -0.000000088 0.000000881 0.000000330 30 6 0.000000069 0.000001084 0.000000596 31 6 0.000000058 0.000000941 0.000000425 32 1 0.000001024 -0.000001161 0.000000109 33 1 0.000000900 0.000000237 0.000000579 34 1 -0.000000200 -0.000000107 -0.000000172 35 1 -0.000000010 0.000000971 0.000000391 36 1 -0.000000010 0.000000293 0.000000125 37 1 0.000000139 -0.000000488 -0.000000114 38 1 0.000000012 -0.000001182 -0.000000490 39 1 -0.000000608 -0.000001329 -0.000000967 40 1 -0.000000499 -0.000000618 -0.000000544 41 1 -0.000000358 0.000000051 -0.000000161 42 1 -0.000000160 0.000001044 0.000000362 43 1 0.000000199 0.000001394 0.000000725 44 1 0.000000657 0.000000462 0.000000629 45 1 0.000000542 0.000000050 0.000000301 46 1 -0.000000778 0.000000539 -0.000000224 47 1 -0.000000780 0.000001038 -0.000000020 48 1 -0.000000691 0.000000977 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000036 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 4.55D-12 DEPred=-2.31D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.57416813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 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0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13861 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.108115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979469 6.699242 2 9 0 -1.993319 10.817169 2.790036 3 9 0 2.391330 9.345238 -0.041478 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110905 11.214540 5.090712 6 7 0 2.125526 10.941216 5.939061 7 7 0 2.681287 12.651144 4.565565 8 7 0 -0.489327 7.380105 6.492308 9 7 0 3.766285 4.199797 11.972322 10 6 0 3.039745 11.827493 5.584276 11 6 0 1.459772 12.231649 4.281605 12 6 0 -0.109698 10.439043 5.114163 13 6 0 -0.053195 9.196323 4.182569 14 6 0 -1.352529 8.344516 4.379679 15 6 0 -1.369748 7.119392 3.455922 16 6 0 -1.475308 7.895680 5.810244 17 6 0 -2.183649 7.277659 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981168 4.681846 11.262193 20 6 0 0.123640 6.433673 8.681928 21 6 0 -0.110582 6.362882 10.063663 22 6 0 0.820025 5.787032 10.912854 23 6 0 2.016335 5.273702 10.389926 24 6 0 2.265926 5.345701 9.012288 25 6 0 1.325501 5.920958 8.171946 26 6 0 0.071825 9.645959 2.730733 27 6 0 1.188354 9.284800 1.974628 28 6 0 1.303022 9.709454 0.659610 29 6 0 0.339171 10.493153 0.044164 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997288 11.884477 6.084743 33 1 0 0.801808 12.632158 3.523084 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210878 8.979445 4.143989 36 1 0 -2.733845 7.070015 8.960871 37 1 0 -1.020681 6.776257 10.485665 38 1 0 0.630836 5.739747 11.979820 39 1 0 3.190890 4.948694 8.607846 40 1 0 1.514008 5.969825 7.105387 41 1 0 1.960987 8.672032 2.421734 42 1 0 0.462292 10.806136 -0.986515 43 1 0 -1.565892 11.471806 0.357050 44 1 0 -0.941702 11.087870 4.836170 45 1 0 -0.251745 10.115180 6.146550 46 1 0 -0.490047 6.497026 3.635560 47 1 0 -2.265127 6.519467 3.637552 48 1 0 -1.371478 7.427379 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927427 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447017 3.884227 5.610094 2.852444 0.000000 6 N 5.938702 5.186196 6.195535 3.086659 1.350503 7 N 7.633029 5.326153 5.677846 4.515760 2.192192 8 N 2.556052 5.270884 7.406099 2.760509 4.384987 9 N 9.349224 12.699489 13.141440 9.011226 10.179108 10 C 7.218947 5.844678 6.183134 4.074169 2.083204 11 C 6.596127 4.018628 5.280930 3.827113 1.345686 12 C 4.088702 3.015389 5.833711 2.422628 1.446312 13 C 4.036805 2.886239 4.882669 1.404080 2.500611 14 C 2.848728 3.008586 5.879162 2.439833 3.848521 15 C 3.715538 3.808648 5.597491 2.963576 5.059290 16 C 1.737227 4.233803 7.162036 2.932682 4.268614 17 C 1.714636 6.346402 9.526117 4.977104 5.927560 18 C 2.543225 6.358971 8.775470 4.072177 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179388 20 C 3.982864 7.642705 9.471929 4.748865 6.060381 21 C 4.699270 8.734473 10.829030 6.071516 7.054138 22 C 6.073826 9.959786 11.624423 6.958451 7.964911 23 C 6.764675 10.225736 11.204116 6.763244 8.012181 24 C 6.297186 9.316359 9.898621 5.606796 7.152350 25 C 4.981853 7.997024 8.962256 4.468925 6.128791 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155930 30 C 6.931797 2.343703 3.610226 4.799942 4.715040 31 C 5.611426 1.354431 4.068847 3.688101 3.682630 32 H 8.006676 6.919654 6.823299 4.796608 3.125399 33 H 6.777018 3.412372 5.102600 4.320776 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249759 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257323 10.605958 6.040882 6.851082 37 H 4.423457 8.746296 11.360556 6.574127 7.303940 38 H 6.770108 10.822132 12.673221 7.979483 8.812698 39 H 7.122450 9.755097 9.735486 5.794975 7.480468 40 H 4.926404 7.377014 7.952408 3.621972 5.632801 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125371 43 H 7.374190 2.555516 4.510069 5.769515 5.444169 44 H 4.150769 2.316428 6.159328 3.361936 2.072205 45 H 3.497299 3.846044 6.772765 2.721192 2.044554 46 H 4.208511 4.651706 5.471312 2.630699 5.189938 47 H 3.463532 4.388895 6.572886 3.945793 5.962632 48 H 4.611344 3.467517 4.882061 3.365635 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452533 6.445850 0.000000 9 N 9.194512 11.289931 7.632506 0.000000 10 C 1.321801 1.358184 5.749621 9.975808 0.000000 11 C 2.203544 1.322387 5.676591 11.356838 2.087248 12 C 2.434925 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903665 2.477581 10.051328 5.733607 15 C 5.743628 6.945680 3.172184 10.364938 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038615 8.044452 2.306737 7.760532 7.354308 18 C 5.252825 7.378637 1.378670 6.862467 6.560366 19 C 8.261208 10.413667 6.486658 1.163213 9.127017 20 C 5.643475 7.883080 2.462904 5.393122 6.869674 21 C 6.555430 8.807148 3.732662 4.832392 7.736372 22 C 7.280698 9.532492 4.877859 3.510305 8.355123 23 C 7.207138 9.422951 5.089863 2.592214 8.191082 24 C 6.385470 8.562439 4.252120 3.510837 7.373174 25 C 5.552369 7.754969 2.871218 4.833496 6.672468 26 C 4.023525 4.382583 4.427012 11.345337 4.659437 27 C 4.397583 4.502673 5.181883 11.508990 4.787744 28 C 5.483280 5.080318 6.531367 12.821912 5.635125 29 C 6.175891 5.530415 7.208054 13.915185 6.306060 30 C 5.916257 5.428604 6.690524 13.790189 6.208620 31 C 4.909042 4.873732 5.365996 12.571946 5.434543 32 H 2.101061 2.151171 6.370651 9.683556 1.081944 33 H 3.232408 2.149318 6.169877 12.299694 3.147119 34 H 3.262190 5.057378 1.907183 8.163211 4.410034 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908763 8.932601 3.350793 7.717427 8.207882 37 H 6.922218 9.125045 4.073557 5.635898 8.125617 38 H 8.110496 10.341322 5.835951 3.493214 9.152403 39 H 6.645880 8.713636 4.891959 3.494514 7.515497 40 H 5.142859 7.242462 2.525492 5.647371 6.241309 41 H 4.189017 4.576917 4.923686 10.699238 4.595903 42 H 7.123777 6.257282 8.281066 14.916150 7.131740 43 H 6.713192 6.094338 7.452677 14.704719 6.975836 44 H 3.262785 3.955136 4.085947 10.978860 4.118085 45 H 2.525233 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985373 2.990124 9.638217 6.683622 47 H 6.642788 7.932570 3.470417 10.546430 7.752841 48 H 6.086694 6.954837 4.179220 11.326926 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566108 0.000000 15 C 5.901111 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969531 2.522578 1.504342 2.481249 17 C 7.214552 4.789574 4.817716 3.915581 4.672531 18 C 6.681095 4.387804 4.270113 3.670763 4.346681 19 C 10.394363 8.972014 8.927985 8.919926 9.263366 20 C 7.400312 5.369021 5.282777 4.933532 5.478280 21 C 8.386932 6.411914 6.528318 6.146299 6.769050 22 C 9.269079 7.492023 7.594900 7.344596 7.885183 23 C 9.275472 7.683388 7.628970 7.543356 7.934264 24 C 8.393184 6.839671 6.597863 6.599029 6.872940 25 C 7.414689 5.641181 5.342653 5.237057 5.562507 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622774 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093404 30 C 4.372074 4.400200 3.851722 4.424443 4.634111 31 C 3.676125 3.114037 2.564714 3.127943 3.614913 32 H 3.132223 4.460789 5.220234 6.637703 7.643416 33 H 1.081055 2.858694 3.601516 4.874300 5.925433 34 H 4.414290 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736168 2.168898 1.093365 2.154236 36 H 8.131692 5.747492 5.877009 4.951738 5.671653 37 H 8.625793 6.564977 6.820686 6.312894 7.046763 38 H 10.104180 8.352786 8.556456 8.275307 8.863554 39 H 8.646072 7.296823 6.938984 7.074720 7.214822 40 H 6.869289 5.155124 4.627016 4.613640 4.791257 41 H 4.047371 3.828738 2.726234 3.862667 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013396 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732912 4.179014 46 H 6.091394 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028526 2.502843 3.717697 1.403233 22 C 5.979263 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270266 1.429001 2.800908 24 C 5.545477 4.944585 3.764671 2.452416 2.425327 25 C 4.161934 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247908 5.756128 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365488 28 C 6.126820 8.529474 7.903283 11.853598 8.745243 29 C 6.579276 8.992568 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862832 6.616152 11.491680 7.770011 32 H 6.777548 7.956501 7.074026 8.928403 7.173687 33 H 5.731543 7.623354 7.225606 11.307116 8.092886 34 H 2.423350 4.173125 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741431 2.729873 4.583050 2.163401 38 H 6.866409 5.069144 4.648093 2.675482 3.408061 39 H 6.187464 5.883550 4.634032 2.675958 3.408618 40 H 3.784485 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130783 6.269194 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787498 8.671945 13.627232 9.876279 44 H 3.379887 5.139698 5.008907 9.885334 6.130772 45 H 2.556636 3.927249 3.540250 8.132813 4.485817 46 H 2.766988 4.796136 4.187585 8.573782 5.083941 47 H 2.690421 4.482091 4.395357 9.435868 5.582051 48 H 3.436362 5.706846 5.403191 10.241515 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036400 9.077346 9.031112 7.922388 6.712238 27 C 8.698122 9.605307 9.359044 8.136726 7.052729 28 C 10.081371 10.988526 10.717452 9.472949 8.413585 29 C 10.846740 11.853574 11.708558 10.518360 9.377561 30 C 10.332330 11.439321 11.457319 10.361674 9.131638 31 C 8.978982 10.109977 10.189790 9.146826 7.884953 32 H 7.949491 8.401458 8.133949 7.370463 6.859914 33 H 9.105793 10.072973 10.137824 9.239452 8.180855 34 H 5.103132 5.998764 5.846267 4.729816 3.535618 35 H 6.804424 8.074366 8.403189 7.546271 6.171284 36 H 2.932183 4.252796 5.275713 5.289009 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247584 9.040140 8.662782 7.388698 6.406027 42 H 11.923804 12.919533 12.745441 11.534535 10.415733 43 H 11.065142 12.224330 12.325074 11.274979 10.012226 44 H 7.095278 8.254009 8.567307 7.791108 6.554739 45 H 5.426181 6.526807 6.825712 6.107295 4.917462 46 H 6.440691 7.428283 7.307526 6.150621 4.920048 47 H 6.779490 7.936286 8.091811 7.127128 5.814770 48 H 7.831952 8.934990 8.935006 7.822212 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627575 5.616179 6.435981 7.197651 7.207271 33 H 3.174600 3.708361 4.122244 4.110019 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302184 8.312430 9.600722 10.033392 9.220721 37 H 8.340727 9.143871 10.514495 11.166443 10.527543 38 H 10.055675 10.629303 12.014890 12.850674 12.390311 39 H 8.144527 8.173832 9.455334 10.592920 10.578238 40 H 5.893340 6.117172 7.455025 8.467680 8.313684 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745762 3.997077 4.937861 4.995762 4.060095 45 H 3.463043 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436429 5.219755 47 H 4.007320 4.726406 5.637007 5.956927 5.402373 48 H 2.666399 3.192202 3.926325 4.232111 3.842869 31 32 33 34 35 31 C 0.000000 32 H 6.471511 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041088 4.991170 0.000000 35 H 2.835414 7.123696 4.775365 3.474569 0.000000 36 H 7.860999 8.761239 8.544461 5.215893 5.207856 37 H 9.150466 8.404882 9.278501 5.631485 6.818171 38 H 11.044731 9.156563 10.911047 7.022251 8.942663 39 H 9.441056 7.424379 9.518305 5.019086 8.084062 40 H 7.126740 6.495498 7.597816 2.752040 5.630494 41 H 3.369655 5.280526 4.270746 3.172618 4.523839 42 H 3.390749 7.978828 4.877100 6.933498 6.066688 43 H 2.136509 7.995356 4.120217 6.556890 4.579168 44 H 2.813192 5.156272 2.673733 3.644924 2.556439 45 H 4.109455 4.603098 3.785198 2.558546 3.022969 46 H 4.246878 7.426931 6.270677 2.645813 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062201 7.887414 5.749554 3.741665 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312190 0.000000 38 H 4.712191 2.456494 0.000000 39 H 6.302945 4.960194 4.306954 0.000000 40 H 4.764188 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804049 10.085861 7.324198 5.425709 42 H 11.096142 12.249491 13.922016 11.567481 9.485509 43 H 9.734763 11.177400 13.144235 11.543552 9.235672 44 H 6.030597 7.107253 9.061294 8.306223 6.113448 45 H 4.832624 5.528796 7.345094 6.678494 4.606650 46 H 5.807054 6.876299 8.453196 6.377323 4.041519 47 H 5.372199 6.965001 8.864988 7.545811 5.158473 48 H 6.702991 8.111928 9.924022 8.087216 5.702667 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996184 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390536 6.054297 4.766688 4.410544 47 H 4.896099 6.869959 5.981328 4.904941 4.824721 48 H 3.557343 5.128178 4.538682 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661557231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000019 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2361 1318. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000045 0.000000750 0.000000262 2 9 0.000000289 0.000001116 0.000000676 3 9 -0.000000470 0.000000341 -0.000000115 4 8 -0.000000169 -0.000000022 -0.000000130 5 7 0.000000730 0.000000055 0.000000245 6 7 0.000000875 -0.000000729 0.000000222 7 7 0.000000827 -0.000000489 0.000000329 8 7 -0.000000238 0.000000039 -0.000000018 9 7 -0.000000393 -0.000002071 -0.000001135 10 6 0.000000954 -0.000000834 0.000000295 11 6 0.000001007 -0.000000095 0.000000413 12 6 0.000000421 0.000000116 0.000000400 13 6 0.000000065 0.000000345 0.000000119 14 6 -0.000000213 0.000000680 0.000000183 15 6 -0.000000612 0.000000796 -0.000000021 16 6 -0.000000116 0.000000476 0.000000065 17 6 0.000000043 0.000000270 0.000000100 18 6 -0.000000118 -0.000000063 -0.000000062 19 6 -0.000000373 -0.000001731 -0.000000982 20 6 -0.000000217 -0.000000471 -0.000000291 21 6 -0.000000001 -0.000000631 -0.000000335 22 6 -0.000000059 -0.000001048 -0.000000528 23 6 -0.000000374 -0.000001258 -0.000000776 24 6 -0.000000467 -0.000001154 -0.000000785 25 6 -0.000000394 -0.000000772 -0.000000520 26 6 -0.000000019 0.000000533 0.000000258 27 6 -0.000000234 0.000000356 0.000000016 28 6 -0.000000238 0.000000500 0.000000108 29 6 -0.000000138 0.000000914 0.000000329 30 6 0.000000082 0.000001107 0.000000488 31 6 0.000000162 0.000000892 0.000000503 32 1 0.000001056 -0.000001139 0.000000113 33 1 0.000000961 0.000000145 0.000000693 34 1 -0.000000152 -0.000000161 -0.000000153 35 1 -0.000000052 0.000000925 0.000000400 36 1 0.000000044 0.000000281 0.000000159 37 1 0.000000131 -0.000000429 -0.000000125 38 1 0.000000040 -0.000001163 -0.000000511 39 1 -0.000000633 -0.000001349 -0.000000948 40 1 -0.000000532 -0.000000612 -0.000000593 41 1 -0.000000329 0.000000042 -0.000000189 42 1 -0.000000160 0.000001039 0.000000367 43 1 0.000000196 0.000001391 0.000000734 44 1 0.000000648 0.000000467 0.000000567 45 1 0.000000536 0.000000055 0.000000371 46 1 -0.000000820 0.000000539 -0.000000242 47 1 -0.000000808 0.000001046 -0.000000002 48 1 -0.000000695 0.000001005 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000034 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.73D-12 DEPred=-1.11D-11 R=-2.46D-01 Trust test=-2.46D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.29253705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 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-0.00000 0.00080 D121 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.017193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965478 7.979474 6.699242 2 9 0 -1.993318 10.817163 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083783 8.428251 4.480559 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125529 10.941222 5.939047 7 7 0 2.681259 12.651173 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199777 11.972320 10 6 0 3.039735 11.827514 5.584264 11 6 0 1.459746 12.231669 4.281613 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369737 7.119385 3.455921 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183645 7.277665 8.054299 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981160 4.681830 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273691 10.389926 24 6 0 2.265905 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339178 10.493156 0.044167 30 6 0 -0.779363 10.860557 0.785696 31 6 0 -0.891911 10.436115 2.099971 32 1 0 3.997282 11.884501 6.084722 33 1 0 0.801770 12.632180 3.523102 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979436 4.143984 36 1 0 -2.733839 7.070024 8.960874 37 1 0 -1.020647 6.776326 10.485672 38 1 0 0.630865 5.739806 11.979829 39 1 0 3.190853 4.948615 8.607837 40 1 0 1.513975 5.969755 7.105378 41 1 0 1.960995 8.672038 2.421738 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357051 44 1 0 -0.941710 11.087861 4.836175 45 1 0 -0.251741 10.115175 6.146552 46 1 0 -0.490035 6.497021 3.635562 47 1 0 -2.265115 6.519459 3.637548 48 1 0 -1.371464 7.427372 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927420 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447009 3.884221 5.610090 2.852449 0.000000 6 N 5.938703 5.186190 6.195515 3.086656 1.350503 7 N 7.633019 5.326140 5.677851 4.515775 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699491 13.141444 9.011229 10.179126 10 C 7.218945 5.844668 6.183120 4.074175 2.083204 11 C 6.596113 4.018617 5.280943 3.827129 1.345686 12 C 4.088691 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715544 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268615 17 C 1.714637 6.346396 9.526117 4.977103 5.927555 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188862 11.582969 12.242066 7.976606 9.179404 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829020 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958442 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012195 24 C 6.297184 9.316370 9.898635 5.606811 7.152390 25 C 4.981851 7.997036 8.962269 4.468942 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650338 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844066 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611422 1.354431 4.068847 3.688101 3.682623 32 H 8.006678 6.919643 6.823278 4.796611 3.125399 33 H 6.776997 3.412359 5.102632 4.320796 2.136033 34 H 4.099365 4.781272 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257318 10.605958 6.040880 6.851075 37 H 4.423459 8.746272 11.360537 6.574106 7.303897 38 H 6.770110 10.822116 12.673206 7.979468 8.812671 39 H 7.122447 9.755116 9.735510 5.795000 7.480528 40 H 4.926400 7.377035 7.952433 3.622008 5.632868 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877528 4.504718 2.597788 5.994119 6.125365 43 H 7.374185 2.555516 4.510069 5.769515 5.444161 44 H 4.150750 2.316429 6.159332 3.361936 2.072204 45 H 3.497292 3.846048 6.772763 2.721189 2.044555 46 H 4.208517 4.651709 5.471316 2.630698 5.189941 47 H 3.463542 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445864 0.000000 9 N 9.194538 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975846 0.000000 11 C 2.203544 1.322386 5.676600 11.356864 2.087248 12 C 2.434926 3.603324 3.376464 10.049173 3.473873 13 C 3.297986 4.422658 2.970481 10.011692 4.295825 14 C 4.612093 5.903668 2.477581 10.051327 5.733610 15 C 5.743625 6.945686 3.172181 10.364931 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038619 8.044447 2.306737 7.760531 7.354311 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261233 10.413701 6.486658 1.163213 9.127053 20 C 5.643490 7.883095 2.462904 5.393121 6.869693 21 C 6.555417 8.807131 3.732659 4.832392 7.736360 22 C 7.280691 9.532485 4.877856 3.510305 8.355120 23 C 7.207160 9.422979 5.089862 2.592214 8.191114 24 C 6.385521 8.562501 4.252122 3.510836 7.373238 25 C 5.552420 7.755026 2.871222 4.833495 6.672529 26 C 4.023513 4.382584 4.427012 11.345340 4.659428 27 C 4.397566 4.502679 5.181884 11.508993 4.787734 28 C 5.483261 5.080320 6.531368 12.821915 5.635110 29 C 6.175874 5.530409 7.208054 13.915188 6.306044 30 C 5.916243 5.428593 6.690524 13.790191 6.208604 31 C 4.909030 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057396 1.907185 8.163213 4.410046 35 H 5.086772 6.131260 3.322081 10.947799 6.144497 36 H 6.908767 8.932594 3.350793 7.717423 8.207884 37 H 6.922181 9.124998 4.073551 5.635899 8.125577 38 H 8.110474 10.341296 5.835948 3.493214 9.152382 39 H 6.645953 8.713727 4.891962 3.494513 7.515589 40 H 5.142938 7.242550 2.525498 5.647372 6.241399 41 H 4.189001 4.576930 4.923688 10.699242 4.595898 42 H 7.123758 6.257275 8.281066 14.916153 7.131722 43 H 6.713178 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978862 4.118085 45 H 2.525238 4.187278 2.767062 9.223664 3.752611 46 H 5.647844 6.985385 2.990119 9.638208 6.683627 47 H 6.642789 7.932575 3.470414 10.546423 7.752843 48 H 6.086687 6.954840 4.179217 11.326918 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972018 8.927987 8.919925 9.263360 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769053 22 C 9.269067 7.492006 7.594890 7.344593 7.885183 23 C 9.275491 7.683390 7.628971 7.543355 7.934258 24 C 8.393232 6.839693 6.597876 6.599031 6.872930 25 C 7.414735 5.641204 5.342668 5.237060 5.562497 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752309 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601526 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470373 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131680 5.747481 5.877005 4.951738 5.671659 37 H 8.625745 6.564936 6.820663 6.312886 7.046769 38 H 10.104151 8.352758 8.556440 8.275302 8.863557 39 H 8.646145 7.296859 6.939006 7.074724 7.214808 40 H 6.869364 5.155167 4.627044 4.613646 4.791240 41 H 4.047389 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529473 7.903283 11.853600 8.745243 29 C 6.579276 8.992566 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491682 7.770010 32 H 6.777557 7.956509 7.074042 8.928447 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158015 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885335 6.130765 45 H 2.556636 3.927240 3.540244 8.132814 4.485813 46 H 2.766988 4.796140 4.187584 8.573774 5.083937 47 H 2.690422 4.482099 4.395359 9.435861 5.582050 48 H 3.436362 5.706849 5.403191 10.241508 6.526173 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605298 9.359046 8.136740 7.052743 28 C 10.081360 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457320 10.361686 9.131650 31 C 8.978970 10.109968 10.189790 9.146838 7.884965 32 H 7.949485 8.401460 8.133988 7.370536 6.859982 33 H 9.105768 10.072957 10.137839 9.239495 8.180895 34 H 5.103122 5.998756 5.846268 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289001 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662784 7.388713 6.406042 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791124 6.554756 45 H 5.426156 6.526787 6.825711 6.107314 4.917483 46 H 6.440693 7.428282 7.307518 6.150607 4.920034 47 H 6.779499 7.936292 8.091805 7.127112 5.814754 48 H 7.831952 8.934989 8.935000 7.822202 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616164 6.435961 7.197630 7.207252 33 H 3.174615 3.708387 4.122271 4.110037 3.623813 34 H 3.195848 3.611658 4.996593 5.879349 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220718 37 H 8.340705 9.143850 10.514474 11.166422 10.527521 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173856 9.455356 10.592942 10.578258 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956928 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471497 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991187 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761246 8.544441 5.215892 5.207856 37 H 9.150443 8.404846 9.278449 5.631466 6.818162 38 H 11.044716 9.156545 10.911015 7.022238 8.942658 39 H 9.441077 7.424483 9.518372 5.019108 8.084068 40 H 7.126763 6.495596 7.597884 2.752075 5.630500 41 H 3.369655 5.280515 4.270776 3.172617 4.523839 42 H 3.390749 7.978804 4.877118 6.933497 6.066687 43 H 2.136509 7.995337 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270693 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085847 7.324223 5.425739 42 H 11.096140 12.249470 13.922001 11.567502 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030579 7.107207 9.061262 8.306254 6.113483 45 H 4.832614 5.528751 7.345064 6.678527 4.606691 46 H 5.807059 6.876305 8.453199 6.377304 4.041496 47 H 5.372208 6.965019 8.864999 7.545788 5.158444 48 H 6.702997 8.111931 9.924023 8.087203 5.702653 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824723 48 H 3.557342 5.128180 4.538685 4.413866 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658989532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000017 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2820 2699. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000079 0.000000705 0.000000385 2 9 0.000000347 0.000001098 0.000000670 3 9 -0.000000443 0.000000328 -0.000000125 4 8 -0.000000129 -0.000000074 -0.000000091 5 7 0.000000667 -0.000000348 0.000000434 6 7 0.000000648 -0.000000472 0.000000169 7 7 0.000001264 -0.000000560 0.000000463 8 7 -0.000000124 0.000000069 -0.000000151 9 7 -0.000000426 -0.000002058 -0.000001165 10 6 0.000000956 -0.000000718 0.000000107 11 6 0.000000849 -0.000000134 0.000000539 12 6 0.000000576 0.000000233 0.000000343 13 6 -0.000000001 0.000000304 0.000000202 14 6 -0.000000158 0.000000627 0.000000180 15 6 -0.000000692 0.000000848 -0.000000019 16 6 -0.000000228 0.000000461 0.000000152 17 6 -0.000000086 0.000000299 0.000000101 18 6 -0.000000160 -0.000000042 -0.000000084 19 6 -0.000000346 -0.000001713 -0.000000958 20 6 -0.000000166 -0.000000478 -0.000000372 21 6 -0.000000062 -0.000000653 -0.000000285 22 6 -0.000000145 -0.000001037 -0.000000501 23 6 -0.000000242 -0.000001342 -0.000000737 24 6 -0.000000446 -0.000001133 -0.000000775 25 6 -0.000000418 -0.000000693 -0.000000587 26 6 -0.000000017 0.000000525 0.000000179 27 6 -0.000000206 0.000000321 0.000000025 28 6 -0.000000298 0.000000557 0.000000041 29 6 -0.000000094 0.000000887 0.000000329 30 6 0.000000069 0.000001088 0.000000578 31 6 0.000000072 0.000000936 0.000000438 32 1 0.000001006 -0.000001155 0.000000092 33 1 0.000000893 0.000000231 0.000000577 34 1 -0.000000186 -0.000000119 -0.000000166 35 1 -0.000000016 0.000000961 0.000000393 36 1 0.000000006 0.000000294 0.000000123 37 1 0.000000140 -0.000000479 -0.000000117 38 1 0.000000018 -0.000001181 -0.000000493 39 1 -0.000000609 -0.000001329 -0.000000961 40 1 -0.000000503 -0.000000613 -0.000000557 41 1 -0.000000351 0.000000049 -0.000000167 42 1 -0.000000160 0.000001043 0.000000364 43 1 0.000000199 0.000001394 0.000000726 44 1 0.000000653 0.000000467 0.000000615 45 1 0.000000538 0.000000049 0.000000315 46 1 -0.000000787 0.000000538 -0.000000228 47 1 -0.000000786 0.000001039 -0.000000016 48 1 -0.000000693 0.000000983 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.86D-11 DEPred=-1.02D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.61387873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 -0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.928088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979470 6.699242 2 9 0 -1.993319 10.817168 2.790036 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110904 11.214541 5.090712 6 7 0 2.125526 10.941217 5.939060 7 7 0 2.681283 12.651148 4.565565 8 7 0 -0.489327 7.380104 6.492308 9 7 0 3.766284 4.199794 11.972321 10 6 0 3.039743 11.827497 5.584275 11 6 0 1.459768 12.231652 4.281607 12 6 0 -0.109698 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182569 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119391 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277660 8.054298 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681844 11.262193 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362889 10.063664 22 6 0 0.820028 5.787038 10.912854 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265922 5.345692 9.012287 25 6 0 1.325497 5.920950 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997287 11.884480 6.084740 33 1 0 0.801802 12.632162 3.523087 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070017 8.960871 37 1 0 -1.020675 6.776270 10.485666 38 1 0 0.630842 5.739758 11.979822 39 1 0 3.190884 4.948680 8.607844 40 1 0 1.514002 5.969812 7.105386 41 1 0 1.960988 8.672033 2.421735 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 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6.346401 9.526117 4.977104 5.927559 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179390 20 C 3.982864 7.642705 9.471929 4.748865 6.060382 21 C 4.699270 8.734471 10.829028 6.071514 7.054134 22 C 6.073827 9.959784 11.624422 6.958449 7.964907 23 C 6.764675 10.225736 11.204117 6.763244 8.012183 24 C 6.297186 9.316361 9.898623 5.606799 7.152357 25 C 4.981853 7.997026 8.962258 4.468928 6.128797 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424969 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006676 6.919652 6.823296 4.796608 3.125399 33 H 6.777015 3.412370 5.102605 4.320779 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040882 6.851080 37 H 4.423457 8.746292 11.360552 6.574123 7.303931 38 H 6.770109 10.822129 12.673218 7.979480 8.812692 39 H 7.122449 9.755101 9.735490 5.794979 7.480478 40 H 4.926403 7.377018 7.952413 3.621979 5.632813 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150766 2.316429 6.159329 3.361936 2.072205 45 H 3.497298 3.846044 6.772765 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463534 4.388895 6.572886 3.945793 5.962632 48 H 4.611345 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289936 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975813 0.000000 11 C 2.203544 1.322387 5.676592 11.356842 2.087248 12 C 2.434926 3.603325 3.376463 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364937 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038615 8.044451 2.306737 7.760532 7.354308 18 C 5.252826 7.378638 1.378670 6.862467 6.560367 19 C 8.261211 10.413671 6.486658 1.163213 9.127022 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555426 8.807144 3.732662 4.832392 7.736368 22 C 7.280695 9.532489 4.877858 3.510305 8.355120 23 C 7.207141 9.422954 5.089863 2.592214 8.191086 24 C 6.385478 8.562449 4.252120 3.510837 7.373185 25 C 5.552378 7.754978 2.871219 4.833496 6.672478 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483277 5.080318 6.531367 12.821913 5.635123 29 C 6.175889 5.530414 7.208054 13.915186 6.306058 30 C 5.916255 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571947 5.434541 32 H 2.101061 2.151171 6.370653 9.683562 1.081944 33 H 3.232408 2.149318 6.169878 12.299697 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908763 8.932599 3.350793 7.717427 8.207882 37 H 6.922210 9.125035 4.073556 5.635898 8.125609 38 H 8.110490 10.341316 5.835951 3.493214 9.152397 39 H 6.645893 8.713651 4.891959 3.494514 7.515513 40 H 5.142873 7.242477 2.525493 5.647371 6.241324 41 H 4.189014 4.576919 4.923686 10.699239 4.595903 42 H 7.123774 6.257281 8.281066 14.916150 7.131738 43 H 6.713190 6.094336 7.452677 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985375 2.990123 9.638215 6.683623 47 H 6.642789 7.932571 3.470416 10.546429 7.752841 48 H 6.086693 6.954838 4.179220 11.326925 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214550 4.789572 4.817716 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394366 8.972014 8.927985 8.919926 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386928 6.411910 6.528316 6.146298 6.769051 22 C 9.269076 7.492019 7.594898 7.344595 7.885183 23 C 9.275474 7.683388 7.628970 7.543356 7.934263 24 C 8.393191 6.839675 6.597865 6.599029 6.872938 25 C 7.414696 5.641185 5.342655 5.237058 5.562506 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752298 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414292 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131690 5.747489 5.877008 4.951738 5.671654 37 H 8.625784 6.564969 6.820682 6.312892 7.046764 38 H 10.104173 8.352780 8.556452 8.275306 8.863555 39 H 8.646084 7.296829 6.938988 7.074720 7.214820 40 H 6.869302 5.155132 4.627021 4.613641 4.791254 41 H 4.047374 3.828738 2.726234 3.862668 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745243 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491681 7.770011 32 H 6.777549 7.956501 7.074028 8.928409 7.173690 33 H 5.731542 7.623351 7.225605 11.307119 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269194 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616586 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139695 5.008905 9.885334 6.130770 45 H 2.556636 3.927247 3.540249 8.132813 4.485816 46 H 2.766988 4.796137 4.187585 8.573781 5.083940 47 H 2.690421 4.482093 4.395358 9.435867 5.582051 48 H 3.436362 5.706847 5.403191 10.241514 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031112 7.922390 6.712240 27 C 8.698120 9.605305 9.359044 8.136729 7.052732 28 C 10.081369 10.988524 10.717452 9.472951 8.413587 29 C 10.846738 11.853572 11.708558 10.518362 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131640 31 C 8.978980 10.109975 10.189790 9.146828 7.884955 32 H 7.949488 8.401456 8.133954 7.370475 6.859925 33 H 9.105788 10.072969 10.137826 9.239459 8.180862 34 H 5.103130 5.998762 5.846267 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662782 7.388701 6.406030 42 H 11.923802 12.919531 12.745441 11.534537 10.415735 43 H 11.065140 12.224328 12.325074 11.274980 10.012228 44 H 7.095272 8.254005 8.567307 7.791110 6.554742 45 H 5.426176 6.526803 6.825711 6.107298 4.917466 46 H 6.440691 7.428283 7.307525 6.150619 4.920045 47 H 6.779492 7.936287 8.091810 7.127125 5.814767 48 H 7.831952 8.934990 8.935005 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435978 7.197648 7.207268 33 H 3.174602 3.708365 4.122248 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340723 9.143867 10.514491 11.166439 10.527539 38 H 10.055672 10.629300 12.014887 12.850671 12.390308 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893344 6.117177 7.455029 8.467685 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937861 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402373 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041089 4.991172 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761239 8.544457 5.215892 5.207856 37 H 9.150462 8.404873 9.278491 5.631481 6.818169 38 H 11.044728 9.156557 10.911041 7.022248 8.942662 39 H 9.441060 7.424396 9.518316 5.019090 8.084063 40 H 7.126744 6.495515 7.597828 2.752047 5.630495 41 H 3.369655 5.280524 4.270751 3.172618 4.523839 42 H 3.390749 7.978824 4.877103 6.933498 6.066688 43 H 2.136509 7.995354 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109455 4.603098 3.785198 2.558546 3.022970 46 H 4.246879 7.426931 6.270679 2.645812 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207814 8.804045 10.085858 7.324202 5.425714 42 H 11.096141 12.249487 13.922013 11.567485 9.485513 43 H 9.734762 11.177396 13.144231 11.543555 9.235676 44 H 6.030593 7.107244 9.061288 8.306228 6.113455 45 H 4.832622 5.528788 7.345088 6.678500 4.606657 46 H 5.807055 6.876300 8.453197 6.377320 4.041515 47 H 5.372201 6.965005 8.864990 7.545807 5.158468 48 H 6.702993 8.111928 9.924022 8.087214 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538671 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981328 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661318216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000014 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3150 1665. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 0.000000747 0.000000289 2 9 0.000000296 0.000001112 0.000000675 3 9 -0.000000465 0.000000339 -0.000000117 4 8 -0.000000157 -0.000000032 -0.000000125 5 7 0.000000707 -0.000000050 0.000000308 6 7 0.000000838 -0.000000696 0.000000192 7 7 0.000000944 -0.000000529 0.000000426 8 7 -0.000000226 0.000000048 -0.000000044 9 7 -0.000000447 -0.000002037 -0.000001185 10 6 0.000000965 -0.000000766 0.000000220 11 6 0.000000963 -0.000000092 0.000000411 12 6 0.000000447 0.000000152 0.000000394 13 6 0.000000053 0.000000333 0.000000135 14 6 -0.000000214 0.000000675 0.000000185 15 6 -0.000000623 0.000000803 -0.000000022 16 6 -0.000000088 0.000000462 0.000000096 17 6 0.000000013 0.000000277 0.000000108 18 6 -0.000000122 -0.000000057 -0.000000088 19 6 -0.000000145 -0.000001869 -0.000000776 20 6 -0.000000196 -0.000000484 -0.000000273 21 6 -0.000000038 -0.000000609 -0.000000387 22 6 -0.000000201 -0.000000987 -0.000000477 23 6 -0.000000420 -0.000001233 -0.000000826 24 6 -0.000000445 -0.000001141 -0.000000936 25 6 -0.000000451 -0.000000735 -0.000000551 26 6 -0.000000023 0.000000535 0.000000244 27 6 -0.000000228 0.000000352 0.000000014 28 6 -0.000000247 0.000000510 0.000000102 29 6 -0.000000136 0.000000912 0.000000332 30 6 0.000000086 0.000001101 0.000000497 31 6 0.000000150 0.000000899 0.000000497 32 1 0.000001035 -0.000001149 0.000000107 33 1 0.000000929 0.000000169 0.000000658 34 1 -0.000000163 -0.000000153 -0.000000160 35 1 -0.000000048 0.000000928 0.000000398 36 1 0.000000047 0.000000286 0.000000146 37 1 0.000000154 -0.000000432 -0.000000121 38 1 0.000000055 -0.000001165 -0.000000475 39 1 -0.000000606 -0.000001374 -0.000000943 40 1 -0.000000530 -0.000000626 -0.000000573 41 1 -0.000000329 0.000000042 -0.000000185 42 1 -0.000000160 0.000001039 0.000000367 43 1 0.000000196 0.000001390 0.000000733 44 1 0.000000651 0.000000463 0.000000571 45 1 0.000000538 0.000000054 0.000000364 46 1 -0.000000814 0.000000537 -0.000000240 47 1 -0.000000805 0.000001046 -0.000000004 48 1 -0.000000695 0.000001002 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 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 0.000000275 RMS 0.000000040 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -7.28D-12 DEPred=-6.93D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.38535756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 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0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.510446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979475 6.699241 2 9 0 -1.993319 10.817160 2.790034 3 9 0 2.391345 9.345253 -0.041470 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110893 11.214547 5.090711 6 7 0 2.125527 10.941222 5.939046 7 7 0 2.681251 12.651179 4.565571 8 7 0 -0.489325 7.380095 6.492304 9 7 0 3.766274 4.199773 11.972320 10 6 0 3.039730 11.827517 5.584265 11 6 0 1.459739 12.231674 4.281617 12 6 0 -0.109702 10.439037 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344507 4.379675 15 6 0 -1.369733 7.119382 3.455920 16 6 0 -1.475305 7.895673 5.810240 17 6 0 -2.183643 7.277667 8.054299 18 6 0 -0.864027 7.030403 7.772165 19 6 0 2.981159 4.681827 11.262191 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110556 6.362933 10.063669 22 6 0 0.820048 5.787078 10.912860 23 6 0 2.016329 5.273689 10.389925 24 6 0 2.265896 5.345635 9.012279 25 6 0 1.325474 5.920898 8.171937 26 6 0 0.071831 9.645959 2.730735 27 6 0 1.188364 9.284807 1.974633 28 6 0 1.303033 9.709464 0.659616 29 6 0 0.339180 10.493159 0.044168 30 6 0 -0.779362 10.860557 0.785697 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997278 11.884505 6.084723 33 1 0 0.801762 12.632186 3.523109 34 1 0 0.898483 7.980574 5.330079 35 1 0 -2.210874 8.979432 4.143982 36 1 0 -2.733837 7.070028 8.960874 37 1 0 -1.020632 6.776356 10.485675 38 1 0 0.630880 5.739835 11.979832 39 1 0 3.190839 4.948583 8.607832 40 1 0 1.513961 5.969726 7.105373 41 1 0 1.960998 8.672041 2.421740 42 1 0 0.462302 10.806143 -0.986510 43 1 0 -1.565888 11.471803 0.357051 44 1 0 -0.941713 11.087858 4.836175 45 1 0 -0.251743 10.115172 6.146552 46 1 0 -0.490031 6.497019 3.635562 47 1 0 -2.265111 6.519455 3.637545 48 1 0 -1.371459 7.427369 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927418 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447004 3.884220 5.610089 2.852450 0.000000 6 N 5.938700 5.186189 6.195511 3.086655 1.350503 7 N 7.633014 5.326139 5.677853 4.515778 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699491 13.141444 9.011229 10.179128 10 C 7.218941 5.844667 6.183117 4.074175 2.083204 11 C 6.596107 4.018617 5.280946 3.827133 1.345686 12 C 4.088687 3.015389 5.833710 2.422629 1.446312 13 C 4.036799 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715547 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346394 9.526117 4.977102 5.927550 18 C 2.543225 6.358967 8.775470 4.072176 5.347670 19 C 8.188862 11.582970 12.242066 7.976606 9.179406 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699272 8.734455 10.829016 6.071499 7.054106 22 C 6.073827 9.959772 11.624411 6.958437 7.964887 23 C 6.764674 10.225736 11.204119 6.763246 8.012196 24 C 6.297183 9.316374 9.898639 5.606816 7.152402 25 C 4.981850 7.997040 8.962274 4.468949 6.128844 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650338 3.666039 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006675 6.919642 6.823274 4.796611 3.125399 33 H 6.776992 3.412359 5.102639 4.320801 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231553 3.357359 4.114143 36 H 2.448619 7.257316 10.605958 6.040879 6.851070 37 H 4.423459 8.746262 11.360528 6.574095 7.303873 38 H 6.770111 10.822108 12.673199 7.979460 8.812654 39 H 7.122446 9.755124 9.735519 5.795010 7.480549 40 H 4.926398 7.377044 7.952444 3.622022 5.632893 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374183 2.555516 4.510069 5.769515 5.444161 44 H 4.150745 2.316429 6.159332 3.361936 2.072204 45 H 3.497287 3.846048 6.772763 2.721189 2.044555 46 H 4.208520 4.651710 5.471319 2.630698 5.189942 47 H 3.463546 4.388896 6.572889 3.945792 5.962633 48 H 4.611352 3.467521 4.882062 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445865 0.000000 9 N 9.194541 11.289972 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975850 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297985 4.422660 2.970481 10.011693 4.295825 14 C 4.612092 5.903669 2.477581 10.051326 5.733610 15 C 5.743624 6.945688 3.172179 10.364929 6.792625 16 C 4.717833 6.437468 1.305062 8.894102 5.991327 17 C 6.038616 8.044443 2.306737 7.760531 7.354307 18 C 5.252834 7.378643 1.378670 6.862467 6.560376 19 C 8.261235 10.413704 6.486658 1.163213 9.127057 20 C 5.643489 7.883095 2.462904 5.393121 6.869693 21 C 6.555403 8.807117 3.732657 4.832393 7.736346 22 C 7.280680 9.532473 4.877855 3.510305 8.355108 23 C 7.207162 9.422982 5.089862 2.592215 8.191116 24 C 6.385535 8.562518 4.252123 3.510837 7.373256 25 C 5.552436 7.755043 2.871223 4.833496 6.672546 26 C 4.023510 4.382585 4.427012 11.345340 4.659427 27 C 4.397563 4.502681 5.181884 11.508994 4.787732 28 C 5.483257 5.080321 6.531368 12.821916 5.635108 29 C 6.175871 5.530410 7.208054 13.915189 6.306041 30 C 5.916240 5.428593 6.690524 13.790192 6.208602 31 C 4.909029 4.873724 5.365996 12.571949 5.434530 32 H 2.101061 2.151171 6.370670 9.683608 1.081944 33 H 3.232408 2.149318 6.169885 12.299719 3.147119 34 H 3.262195 5.057399 1.907185 8.163213 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144498 36 H 6.908763 8.932588 3.350793 7.717423 8.207879 37 H 6.922156 9.124972 4.073548 5.635899 8.125551 38 H 8.110456 10.341275 5.835946 3.493214 9.152361 39 H 6.645979 8.713756 4.891964 3.494513 7.515619 40 H 5.142967 7.242581 2.525500 5.647372 6.241431 41 H 4.188997 4.576933 4.923688 10.699242 4.595896 42 H 7.123755 6.257275 8.281066 14.916153 7.131720 43 H 6.713176 6.094323 7.452677 14.704722 6.975817 44 H 3.262788 3.955132 4.085942 10.978862 4.118085 45 H 2.525239 4.187277 2.767063 9.223664 3.752611 46 H 5.647842 6.985387 2.990118 9.638206 6.683627 47 H 6.642788 7.932576 3.470413 10.546421 7.752844 48 H 6.086685 6.954842 4.179216 11.326917 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392955 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522577 1.504342 2.481249 17 C 7.214537 4.789560 4.817711 3.915581 4.672537 18 C 6.681095 4.387797 4.270110 3.670762 4.346681 19 C 10.394388 8.972019 8.927988 8.919925 9.263359 20 C 7.400320 5.369017 5.282775 4.933532 5.478277 21 C 8.386898 6.411881 6.528300 6.146292 6.769054 22 C 9.269056 7.491997 7.594885 7.344591 7.885184 23 C 9.275493 7.683389 7.628971 7.543354 7.934257 24 C 8.393246 6.839701 6.597881 6.599031 6.872926 25 C 7.414749 5.641213 5.342673 5.237061 5.562493 26 C 3.319254 2.518465 1.525002 2.538023 2.997930 27 C 3.752312 3.588020 2.534615 3.622774 3.664305 28 C 4.416446 4.729811 3.809707 4.770107 4.655268 29 C 4.715301 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132222 4.460790 5.220232 6.637706 7.643416 33 H 1.081055 2.858693 3.601529 4.874303 5.925445 34 H 4.414309 2.665914 1.923667 2.470373 3.065767 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131674 5.747476 5.877003 4.951739 5.671661 37 H 8.625720 6.564917 6.820652 6.312882 7.046772 38 H 10.104132 8.352745 8.556432 8.275300 8.863559 39 H 8.646169 7.296874 6.939015 7.074726 7.214803 40 H 6.869391 5.155186 4.627057 4.613648 4.791233 41 H 4.047393 3.828738 2.726234 3.862669 3.817597 42 H 5.547989 6.138419 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701135 5.099706 5.346497 44 H 2.717134 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091408 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241237 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722657 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452349 2.424897 23 C 6.327703 5.206807 4.270265 1.429002 2.800907 24 C 5.545479 4.944581 3.764670 2.452417 2.425327 25 C 4.161936 3.764116 2.486912 3.718368 1.402650 26 C 3.865291 6.247904 5.756125 10.290410 6.763000 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992565 8.553381 12.907194 9.546559 30 C 5.875449 8.224457 7.967935 12.730874 9.097428 31 C 4.534345 6.862826 6.616149 11.491682 7.770009 32 H 6.777557 7.956505 7.074041 8.928451 7.173712 33 H 5.731540 7.623333 7.225600 11.307138 8.092889 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829005 2.741440 2.729871 4.583051 2.163400 38 H 6.866405 5.069149 4.648093 2.675482 3.408060 39 H 6.187467 5.883544 4.634031 2.675958 3.408617 40 H 3.784489 4.035276 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616585 43 H 6.521823 8.787493 8.671941 13.627234 9.876278 44 H 3.379877 5.139676 5.008894 9.885335 6.130763 45 H 2.556635 3.927235 3.540241 8.132814 4.485811 46 H 2.766988 4.796142 4.187584 8.573772 5.083936 47 H 2.690423 4.482102 4.395360 9.435860 5.582050 48 H 3.436362 5.706851 5.403191 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036383 9.077332 9.031113 7.922405 6.712256 27 C 8.698106 9.605294 9.359045 8.136745 7.052749 28 C 10.081355 10.988512 10.717453 9.472967 8.413603 29 C 10.846724 11.853560 11.708560 10.518377 9.377578 30 C 10.332313 11.439307 11.457320 10.361690 9.131655 31 C 8.978964 10.109963 10.189790 9.146842 7.884970 32 H 7.949470 8.401448 8.133991 7.370556 6.860001 33 H 9.105755 10.072947 10.137840 9.239508 8.180908 34 H 5.103117 5.998752 5.846268 4.729833 3.535640 35 H 6.804417 8.074362 8.403189 7.546275 6.171289 36 H 2.932191 4.252800 5.275708 5.288999 4.291961 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148252 40 H 3.397820 3.874510 3.394867 2.142705 1.084191 41 H 8.247569 9.040127 8.662784 7.388718 6.406048 42 H 11.923789 12.919520 12.745443 11.534552 10.415750 43 H 11.065125 12.224316 12.325074 11.274994 10.012241 44 H 7.095240 8.253979 8.567305 7.791131 6.554764 45 H 5.426144 6.526777 6.825711 6.107322 4.917493 46 H 6.440694 7.428283 7.307517 6.150602 4.920029 47 H 6.779504 7.936295 8.091804 7.127106 5.814747 48 H 7.831953 8.934989 8.934999 7.822199 6.539984 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616161 6.435958 7.197626 7.207249 33 H 3.174619 3.708394 4.122278 4.110042 3.623817 34 H 3.195848 3.611658 4.996593 5.879349 5.635679 35 H 2.766273 4.044026 5.002129 5.059903 4.106816 36 H 7.302179 8.312429 9.600721 10.033389 9.220716 37 H 8.340694 9.143840 10.514465 11.166412 10.527511 38 H 10.055652 10.629281 12.014867 12.850651 12.390288 39 H 8.144557 8.173865 9.455365 10.592951 10.578267 40 H 5.893377 6.117211 7.455060 8.467714 8.313716 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463043 4.490916 5.717377 6.142569 5.438084 46 H 3.324187 3.653417 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117143 4.163198 0.000000 34 H 4.434950 5.041101 4.991191 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761241 8.544434 5.215891 5.207856 37 H 9.150433 8.404819 9.278425 5.631457 6.818158 38 H 11.044708 9.156523 10.910997 7.022232 8.942656 39 H 9.441085 7.424516 9.518395 5.019117 8.084070 40 H 7.126773 6.495630 7.597909 2.752090 5.630503 41 H 3.369655 5.280512 4.270783 3.172618 4.523839 42 H 3.390749 7.978800 4.877123 6.933497 6.066687 43 H 2.136509 7.995334 4.120216 6.556890 4.579167 44 H 2.813194 5.156272 2.673722 3.644924 2.556436 45 H 4.109457 4.603102 3.785193 2.558546 3.022976 46 H 4.246883 7.426933 6.270697 2.645807 3.063032 47 H 4.426062 8.601741 6.839903 3.873998 2.512151 48 H 3.062205 7.887408 5.749568 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312214 0.000000 38 H 4.712201 2.456496 0.000000 39 H 6.302932 4.960195 4.306954 0.000000 40 H 4.764172 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804021 10.085840 7.324232 5.425751 42 H 11.096140 12.249461 13.921994 11.567511 9.485541 43 H 9.734758 11.177368 13.144211 11.543580 9.235702 44 H 6.030573 7.107188 9.061249 8.306267 6.113500 45 H 4.832608 5.528731 7.345049 6.678541 4.606710 46 H 5.807061 6.876308 8.453201 6.377298 4.041487 47 H 5.372213 6.965027 8.865005 7.545779 5.158432 48 H 6.702999 8.111933 9.924024 8.087199 5.702647 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869961 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722066 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658887920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000023 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 762. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000713 0.000000373 2 9 0.000000351 0.000001098 0.000000666 3 9 -0.000000442 0.000000324 -0.000000125 4 8 -0.000000149 -0.000000064 -0.000000091 5 7 0.000000803 -0.000000249 0.000000409 6 7 0.000000599 -0.000000489 0.000000190 7 7 0.000001171 -0.000000506 0.000000332 8 7 -0.000000117 0.000000044 -0.000000080 9 7 -0.000000383 -0.000002089 -0.000001125 10 6 0.000000946 -0.000000824 0.000000198 11 6 0.000000767 -0.000000158 0.000000523 12 6 0.000000599 0.000000248 0.000000335 13 6 0.000000011 0.000000290 0.000000205 14 6 -0.000000150 0.000000607 0.000000159 15 6 -0.000000702 0.000000855 -0.000000020 16 6 -0.000000282 0.000000485 0.000000142 17 6 -0.000000038 0.000000299 0.000000085 18 6 -0.000000128 -0.000000048 -0.000000094 19 6 -0.000000511 -0.000001606 -0.000001108 20 6 -0.000000184 -0.000000460 -0.000000417 21 6 -0.000000019 -0.000000679 -0.000000254 22 6 -0.000000054 -0.000001079 -0.000000529 23 6 -0.000000223 -0.000001352 -0.000000732 24 6 -0.000000461 -0.000001138 -0.000000659 25 6 -0.000000395 -0.000000708 -0.000000548 26 6 -0.000000002 0.000000517 0.000000176 27 6 -0.000000217 0.000000319 0.000000040 28 6 -0.000000300 0.000000561 0.000000030 29 6 -0.000000085 0.000000882 0.000000326 30 6 0.000000056 0.000001091 0.000000596 31 6 0.000000069 0.000000935 0.000000428 32 1 0.000001050 -0.000001147 0.000000111 33 1 0.000000944 0.000000216 0.000000620 34 1 -0.000000183 -0.000000116 -0.000000172 35 1 -0.000000014 0.000000965 0.000000397 36 1 -0.000000016 0.000000289 0.000000134 37 1 0.000000120 -0.000000483 -0.000000111 38 1 0.000000010 -0.000001183 -0.000000522 39 1 -0.000000630 -0.000001311 -0.000000960 40 1 -0.000000495 -0.000000609 -0.000000565 41 1 -0.000000357 0.000000050 -0.000000165 42 1 -0.000000161 0.000001044 0.000000362 43 1 0.000000200 0.000001395 0.000000723 44 1 0.000000652 0.000000460 0.000000629 45 1 0.000000533 0.000000052 0.000000311 46 1 -0.000000783 0.000000540 -0.000000226 47 1 -0.000000784 0.000001038 -0.000000017 48 1 -0.000000692 0.000000980 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000037 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=-1.51D-11 R= 3.01D-02 Trust test= 3.01D-02 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.12797403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 -0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 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-0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D13 0.03878 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00001 -0.00001 2.58234 D16 0.54389 -0.00000 0.00000 -0.00001 -0.00001 0.54387 D17 1.55454 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59163 -0.00000 0.00000 -0.00002 -0.00002 -0.59164 D19 -2.63010 -0.00000 0.00000 -0.00002 -0.00002 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00000 0.00000 -3.12395 D28 0.01392 -0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D30 0.92948 -0.00000 0.00000 -0.00001 -0.00001 0.92947 D31 3.04399 -0.00000 0.00000 -0.00001 -0.00001 3.04398 D32 -1.12504 -0.00000 0.00000 -0.00001 -0.00001 -1.12505 D33 3.05785 -0.00000 0.00000 -0.00001 -0.00001 3.05784 D34 -1.11083 -0.00000 0.00000 -0.00001 -0.00001 -1.11083 D35 1.00333 -0.00000 0.00000 -0.00001 -0.00001 1.00332 D36 -1.13853 -0.00000 0.00000 -0.00001 -0.00001 -1.13853 D37 0.97598 -0.00000 0.00000 -0.00001 -0.00001 0.97598 D38 3.09014 -0.00000 0.00000 -0.00001 -0.00001 3.09013 D39 -1.05804 0.00000 0.00000 -0.00000 -0.00000 -1.05805 D40 1.07166 -0.00000 0.00000 -0.00000 -0.00000 1.07166 D41 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D42 3.11579 -0.00000 0.00000 -0.00000 -0.00000 3.11578 D43 -1.03769 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D44 1.02638 0.00000 0.00000 -0.00000 -0.00000 1.02637 D45 1.00832 -0.00000 0.00000 -0.00000 -0.00000 1.00832 D46 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D47 -1.08109 0.00000 0.00000 -0.00000 -0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D49 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D50 2.07152 -0.00000 0.00000 0.00000 0.00000 2.07153 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.10965 0.00000 0.00000 0.00000 0.00000 -2.10965 D53 1.04493 0.00000 0.00000 0.00000 0.00000 1.04493 D54 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D55 3.10325 0.00000 0.00000 -0.00000 -0.00000 3.10324 D56 -1.09003 0.00000 0.00000 -0.00000 -0.00000 -1.09003 D57 -1.13132 -0.00000 0.00000 -0.00000 -0.00000 -1.13132 D58 0.96356 -0.00000 0.00000 -0.00000 -0.00000 0.96356 D59 3.05347 -0.00000 0.00000 -0.00000 -0.00000 3.05346 D60 3.08734 -0.00000 0.00000 -0.00000 -0.00000 3.08734 D61 -1.10097 -0.00000 0.00000 -0.00000 -0.00000 -1.10097 D62 0.98894 0.00000 0.00000 -0.00000 -0.00000 0.98894 D63 2.36270 0.00000 0.00000 0.00001 0.00001 2.36271 D64 -0.80738 0.00000 0.00000 0.00001 0.00001 -0.80737 D65 -1.76928 0.00000 0.00000 0.00001 0.00001 -1.76927 D66 1.34383 0.00000 0.00000 0.00001 0.00001 1.34383 D67 0.30239 0.00000 0.00000 0.00001 0.00001 0.30240 D68 -2.86769 0.00000 0.00000 0.00001 0.00001 -2.86768 D69 -0.01286 -0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D71 3.10389 -0.00000 0.00000 0.00000 0.00000 3.10389 D72 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02272 D73 2.86927 0.00000 0.00000 0.00004 0.00004 2.86930 D74 -0.27341 0.00000 0.00000 0.00004 0.00004 -0.27338 D75 -0.28808 0.00000 0.00000 0.00004 0.00004 -0.28804 D76 2.85243 0.00000 0.00000 0.00004 0.00004 2.85247 D77 3.13057 0.00000 0.00000 0.00000 0.00000 3.13057 D78 -0.02960 0.00000 0.00000 0.00000 0.00000 -0.02960 D79 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D80 3.11307 0.00000 0.00000 0.00000 0.00000 3.11307 D81 -3.13371 -0.00000 0.00000 -0.00000 -0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D83 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01524 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.411968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699243 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391333 9.345240 -0.041477 4 8 0 1.083780 8.428251 4.480558 5 7 0 1.110903 11.214542 5.090712 6 7 0 2.125525 10.941218 5.939059 7 7 0 2.681281 12.651149 4.565565 8 7 0 -0.489327 7.380103 6.492308 9 7 0 3.766284 4.199792 11.972321 10 6 0 3.039742 11.827498 5.584274 11 6 0 1.459767 12.231653 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030403 7.772166 19 6 0 2.981166 4.681843 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362890 10.063664 22 6 0 0.820028 5.787039 10.912855 23 6 0 2.016334 5.273699 10.389926 24 6 0 2.265921 5.345690 9.012286 25 6 0 1.325496 5.920948 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997286 11.884482 6.084739 33 1 0 0.801800 12.632162 3.523087 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733843 7.070018 8.960872 37 1 0 -1.020673 6.776273 10.485667 38 1 0 0.630843 5.739761 11.979822 39 1 0 3.190882 4.948676 8.607843 40 1 0 1.514000 5.969809 7.105385 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087868 4.836171 45 1 0 -0.251744 10.115179 6.146550 46 1 0 -0.490044 6.497025 3.635561 47 1 0 -2.265124 6.519465 3.637551 48 1 0 -1.371475 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852445 0.000000 6 N 5.938701 5.186195 6.195531 3.086659 1.350503 7 N 7.633025 5.326151 5.677846 4.515762 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699490 13.141441 9.011226 10.179111 10 C 7.218945 5.844676 6.183131 4.074170 2.083204 11 C 6.596122 4.018626 5.280932 3.827116 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714636 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072177 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179391 20 C 3.982864 7.642705 9.471929 4.748865 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054133 22 C 6.073826 9.959784 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204117 6.763244 8.012184 24 C 6.297186 9.316362 9.898624 5.606799 7.152359 25 C 4.981853 7.997027 8.962258 4.468929 6.128799 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919652 6.823295 4.796608 3.125399 33 H 6.777013 3.412369 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746291 11.360551 6.574122 7.303930 38 H 6.770109 10.822128 12.673217 7.979479 8.812691 39 H 7.122449 9.755102 9.735491 5.794981 7.480481 40 H 4.926403 7.377019 7.952414 3.621980 5.632817 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374188 2.555516 4.510069 5.769515 5.444168 44 H 4.150764 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463535 4.388896 6.572887 3.945792 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194517 11.289938 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975816 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434925 3.603324 3.376463 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011691 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364936 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038614 8.044450 2.306737 7.760532 7.354307 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261213 10.413673 6.486658 1.163213 9.127024 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555426 8.807143 3.732661 4.832392 7.736368 22 C 7.280695 9.532489 4.877858 3.510305 8.355121 23 C 7.207142 9.422956 5.089863 2.592214 8.191088 24 C 6.385481 8.562452 4.252120 3.510837 7.373188 25 C 5.552381 7.754981 2.871219 4.833496 6.672481 26 C 4.023523 4.382583 4.427012 11.345338 4.659435 27 C 4.397580 4.502674 5.181883 11.508991 4.787742 28 C 5.483277 5.080318 6.531367 12.821913 5.635122 29 C 6.175888 5.530413 7.208054 13.915186 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571947 5.434541 32 H 2.101061 2.151171 6.370654 9.683565 1.081944 33 H 3.232408 2.149318 6.169879 12.299698 3.147119 34 H 3.262191 5.057381 1.907183 8.163211 4.410036 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908762 8.932598 3.350793 7.717427 8.207881 37 H 6.922208 9.125034 4.073556 5.635898 8.125607 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645897 8.713656 4.891959 3.494514 7.515518 40 H 5.142877 7.242482 2.525493 5.647371 6.241329 41 H 4.189014 4.576919 4.923686 10.699239 4.595902 42 H 7.123773 6.257280 8.281066 14.916150 7.131737 43 H 6.713189 6.094335 7.452678 14.704720 6.975833 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767062 9.223663 3.752609 46 H 5.647846 6.985375 2.990122 9.638214 6.683623 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086693 6.954838 4.179219 11.326924 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394367 8.972015 8.927986 8.919926 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386927 6.411909 6.528315 6.146297 6.769051 22 C 9.269076 7.492019 7.594897 7.344595 7.885183 23 C 9.275476 7.683388 7.628970 7.543356 7.934262 24 C 8.393194 6.839676 6.597865 6.599029 6.872937 25 C 7.414699 5.641186 5.342656 5.237058 5.562505 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877008 4.951738 5.671655 37 H 8.625782 6.564968 6.820681 6.312892 7.046764 38 H 10.104172 8.352779 8.556452 8.275306 8.863555 39 H 8.646088 7.296831 6.938989 7.074720 7.214819 40 H 6.869306 5.155134 4.627023 4.613642 4.791253 41 H 4.047374 3.828738 2.726233 3.862668 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056708 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224460 7.967937 12.730873 9.097429 31 C 4.534346 6.862830 6.616152 11.491681 7.770011 32 H 6.777550 7.956501 7.074028 8.928411 7.173691 33 H 5.731542 7.623350 7.225605 11.307120 8.092887 34 H 2.423350 4.173124 3.158014 7.099944 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269194 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924170 10.616585 43 H 6.521825 8.787497 8.671944 13.627232 9.876279 44 H 3.379885 5.139693 5.008904 9.885334 6.130770 45 H 2.556636 3.927246 3.540249 8.132813 4.485816 46 H 2.766988 4.796138 4.187585 8.573780 5.083939 47 H 2.690421 4.482093 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922391 6.712240 27 C 8.698119 9.605305 9.359044 8.136729 7.052732 28 C 10.081368 10.988523 10.717452 9.472951 8.413587 29 C 10.846738 11.853571 11.708558 10.518362 9.377564 30 C 10.332328 11.439319 11.457319 10.361677 9.131641 31 C 8.978980 10.109975 10.189790 9.146829 7.884955 32 H 7.949488 8.401457 8.133956 7.370479 6.859929 33 H 9.105787 10.072969 10.137827 9.239461 8.180864 34 H 5.103130 5.998762 5.846267 4.729818 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388701 6.406030 42 H 11.923802 12.919531 12.745442 11.534537 10.415735 43 H 11.065139 12.224328 12.325074 11.274981 10.012228 44 H 7.095271 8.254004 8.567307 7.791111 6.554742 45 H 5.426175 6.526802 6.825712 6.107300 4.917467 46 H 6.440691 7.428282 7.307524 6.150617 4.920044 47 H 6.779492 7.936287 8.091809 7.127124 5.814765 48 H 7.831952 8.934990 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207267 33 H 3.174602 3.708365 4.122248 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340722 9.143866 10.514490 11.166438 10.527538 38 H 10.055671 10.629300 12.014886 12.850670 12.390308 39 H 8.144531 8.173837 9.455339 10.592925 10.578242 40 H 5.893346 6.117179 7.455030 8.467686 8.313689 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653412 4.731922 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835413 7.123697 4.775364 3.474569 0.000000 36 H 7.860998 8.761238 8.544455 5.215892 5.207856 37 H 9.150461 8.404872 9.278489 5.631480 6.818169 38 H 11.044728 9.156557 10.911040 7.022248 8.942662 39 H 9.441061 7.424402 9.518320 5.019091 8.084063 40 H 7.126746 6.495520 7.597831 2.752048 5.630495 41 H 3.369655 5.280524 4.270751 3.172618 4.523839 42 H 3.390749 7.978823 4.877103 6.933498 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874000 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324203 5.425715 42 H 11.096141 12.249486 13.922013 11.567486 9.485514 43 H 9.734762 11.177395 13.144231 11.543556 9.235677 44 H 6.030592 7.107242 9.061286 8.306230 6.113457 45 H 4.832621 5.528786 7.345087 6.678502 4.606659 46 H 5.807056 6.876300 8.453197 6.377318 4.041513 47 H 5.372202 6.965005 8.864990 7.545805 5.158466 48 H 6.702993 8.111928 9.924022 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410543 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661360429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000023 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2435 566. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000027 0.000000728 0.000000279 2 9 0.000000279 0.000001117 0.000000686 3 9 -0.000000480 0.000000346 -0.000000107 4 8 -0.000000138 -0.000000034 -0.000000137 5 7 0.000000492 -0.000000002 0.000000182 6 7 0.000001054 -0.000000781 0.000000358 7 7 0.000000795 -0.000000653 0.000000488 8 7 -0.000000177 0.000000059 -0.000000122 9 7 -0.000000373 -0.000002080 -0.000001117 10 6 0.000000969 -0.000000641 0.000000114 11 6 0.000001254 0.000000067 0.000000384 12 6 0.000000340 0.000000034 0.000000392 13 6 0.000000059 0.000000330 0.000000130 14 6 -0.000000213 0.000000687 0.000000222 15 6 -0.000000609 0.000000794 -0.000000017 16 6 -0.000000180 0.000000503 0.000000024 17 6 -0.000000031 0.000000288 0.000000094 18 6 -0.000000197 -0.000000076 0.000000038 19 6 -0.000000488 -0.000001664 -0.000001088 20 6 -0.000000189 -0.000000485 -0.000000258 21 6 -0.000000023 -0.000000625 -0.000000302 22 6 0.000000004 -0.000001074 -0.000000550 23 6 -0.000000309 -0.000001299 -0.000000706 24 6 -0.000000461 -0.000001171 -0.000000717 25 6 -0.000000360 -0.000000786 -0.000000546 26 6 -0.000000031 0.000000543 0.000000265 27 6 -0.000000201 0.000000351 -0.000000019 28 6 -0.000000243 0.000000506 0.000000102 29 6 -0.000000140 0.000000910 0.000000342 30 6 0.000000104 0.000001100 0.000000465 31 6 0.000000144 0.000000914 0.000000493 32 1 0.000000988 -0.000001164 0.000000095 33 1 0.000000911 0.000000139 0.000000674 34 1 -0.000000161 -0.000000161 -0.000000143 35 1 -0.000000047 0.000000923 0.000000399 36 1 0.000000067 0.000000286 0.000000147 37 1 0.000000139 -0.000000413 -0.000000134 38 1 0.000000036 -0.000001146 -0.000000518 39 1 -0.000000649 -0.000001353 -0.000000959 40 1 -0.000000545 -0.000000616 -0.000000610 41 1 -0.000000325 0.000000040 -0.000000185 42 1 -0.000000162 0.000001037 0.000000373 43 1 0.000000196 0.000001388 0.000000738 44 1 0.000000648 0.000000488 0.000000553 45 1 0.000000544 0.000000051 0.000000402 46 1 -0.000000820 0.000000536 -0.000000243 47 1 -0.000000805 0.000001050 -0.000000002 48 1 -0.000000696 0.000001008 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000052 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= 1.50D-11 DEPred=-1.41D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.09416648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 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0.00080 D121 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.177001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979478 6.699242 2 9 0 -1.993318 10.817158 2.790034 3 9 0 2.391348 9.345256 -0.041468 4 8 0 1.083786 8.428251 4.480561 5 7 0 1.110891 11.214550 5.090710 6 7 0 2.125527 10.941226 5.939042 7 7 0 2.681242 12.651188 4.565570 8 7 0 -0.489325 7.380093 6.492304 9 7 0 3.766271 4.199766 11.972318 10 6 0 3.039726 11.827525 5.584261 11 6 0 1.459731 12.231679 4.281618 12 6 0 -0.109703 10.439037 5.114166 13 6 0 -0.053190 9.196319 4.182570 14 6 0 -1.352521 8.344506 4.379674 15 6 0 -1.369729 7.119380 3.455920 16 6 0 -1.475304 7.895672 5.810240 17 6 0 -2.183642 7.277670 8.054301 18 6 0 -0.864026 7.030403 7.772166 19 6 0 2.981157 4.681821 11.262190 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110551 6.362942 10.063671 22 6 0 0.820052 5.787086 10.912861 23 6 0 2.016328 5.273684 10.389924 24 6 0 2.265890 5.345620 9.012277 25 6 0 1.325469 5.920885 8.171936 26 6 0 0.071832 9.645959 2.730736 27 6 0 1.188366 9.284808 1.974634 28 6 0 1.303036 9.709465 0.659617 29 6 0 0.339182 10.493160 0.044169 30 6 0 -0.779361 10.860556 0.785697 31 6 0 -0.891910 10.436113 2.099971 32 1 0 3.997275 11.884515 6.084717 33 1 0 0.801750 12.632191 3.523112 34 1 0 0.898484 7.980574 5.330079 35 1 0 -2.210873 8.979429 4.143980 36 1 0 -2.733835 7.070032 8.960876 37 1 0 -1.020622 6.776376 10.485677 38 1 0 0.630888 5.739851 11.979834 39 1 0 3.190827 4.948559 8.607828 40 1 0 1.513952 5.969705 7.105371 41 1 0 1.961001 8.672043 2.421741 42 1 0 0.462305 10.806144 -0.986509 43 1 0 -1.565887 11.471801 0.357050 44 1 0 -0.941715 11.087855 4.836177 45 1 0 -0.251742 10.115171 6.146553 46 1 0 -0.490027 6.497018 3.635563 47 1 0 -2.265107 6.519453 3.637544 48 1 0 -1.371454 7.427367 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927415 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795765 0.000000 5 N 5.447001 3.884218 5.610088 2.852452 0.000000 6 N 5.938699 5.186187 6.195505 3.086655 1.350504 7 N 7.633010 5.326135 5.677853 4.515783 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384999 9 N 9.349222 12.699492 13.141444 9.011229 10.179134 10 C 7.218940 5.844663 6.183113 4.074178 2.083204 11 C 6.596102 4.018613 5.280949 3.827137 1.345687 12 C 4.088683 3.015389 5.833710 2.422629 1.446312 13 C 4.036798 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715550 3.808651 5.597495 2.963574 5.059292 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714637 6.346393 9.526118 4.977101 5.927549 18 C 2.543225 6.358966 8.775470 4.072176 5.347671 19 C 8.188862 11.582970 12.242066 7.976607 9.179412 20 C 3.982864 7.642702 9.471930 4.748865 6.060390 21 C 4.699272 8.734451 10.829013 6.071495 7.054102 22 C 6.073828 9.959769 11.624409 6.958434 7.964885 23 C 6.764673 10.225737 11.204119 6.763246 8.012201 24 C 6.297183 9.316377 9.898643 5.606821 7.152415 25 C 4.981849 7.997043 8.962278 4.468953 6.128856 26 C 5.267963 2.374883 3.627077 2.359820 3.018212 27 C 6.424967 3.624374 2.348508 2.650338 3.666038 28 C 7.595400 4.078187 1.344839 4.035987 4.683673 29 C 7.844064 3.617362 2.352956 4.949732 5.155920 30 C 6.931791 2.343703 3.610226 4.799942 4.715030 31 C 5.611418 1.354431 4.068847 3.688101 3.682621 32 H 8.006675 6.919639 6.823267 4.796613 3.125399 33 H 6.776985 3.412354 5.102646 4.320806 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249772 35 H 2.845819 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257314 10.605958 6.040878 6.851067 37 H 4.423460 8.746256 11.360523 6.574089 7.303862 38 H 6.770111 10.822104 12.673195 7.979456 8.812648 39 H 7.122445 9.755130 9.735525 5.795017 7.480568 40 H 4.926397 7.377050 7.952451 3.622032 5.632913 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877526 4.504718 2.597788 5.994119 6.125361 43 H 7.374182 2.555516 4.510069 5.769515 5.444158 44 H 4.150738 2.316430 6.159333 3.361936 2.072204 45 H 3.497283 3.846049 6.772762 2.721188 2.044555 46 H 4.208522 4.651711 5.471320 2.630698 5.189942 47 H 3.463550 4.388897 6.572889 3.945791 5.962633 48 H 4.611354 3.467523 4.882063 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452552 6.445870 0.000000 9 N 9.194550 11.289985 7.632505 0.000000 10 C 1.321801 1.358184 5.749643 9.975864 0.000000 11 C 2.203544 1.322386 5.676604 11.356876 2.087248 12 C 2.434927 3.603325 3.376464 10.049175 3.473873 13 C 3.297985 4.422661 2.970481 10.011693 4.295826 14 C 4.612093 5.903670 2.477580 10.051326 5.733611 15 C 5.743624 6.945689 3.172178 10.364926 6.792626 16 C 4.717835 6.437469 1.305063 8.894102 5.991330 17 C 6.038617 8.044441 2.306737 7.760530 7.354309 18 C 5.252838 7.378646 1.378670 6.862466 6.560380 19 C 8.261244 10.413716 6.486657 1.163213 9.127069 20 C 5.643495 7.883100 2.462904 5.393120 6.869700 21 C 6.555401 8.807114 3.732656 4.832392 7.736344 22 C 7.280680 9.532473 4.877855 3.510305 8.355109 23 C 7.207170 9.422992 5.089862 2.592214 8.191128 24 C 6.385552 8.562537 4.252123 3.510836 7.373277 25 C 5.552453 7.755061 2.871224 4.833495 6.672566 26 C 4.023508 4.382584 4.427012 11.345340 4.659425 27 C 4.397559 4.502682 5.181884 11.508994 4.787730 28 C 5.483253 5.080320 6.531368 12.821916 5.635104 29 C 6.175866 5.530406 7.208054 13.915189 6.306036 30 C 5.916236 5.428589 6.690524 13.790192 6.208597 31 C 4.909025 4.873720 5.365996 12.571949 5.434526 32 H 2.101061 2.151171 6.370677 9.683625 1.081944 33 H 3.232408 2.149318 6.169887 12.299726 3.147119 34 H 3.262198 5.057405 1.907185 8.163213 4.410053 35 H 5.086773 6.131259 3.322082 10.947799 6.144498 36 H 6.908764 8.932585 3.350793 7.717422 8.207879 37 H 6.922147 9.124960 4.073546 5.635899 8.125541 38 H 8.110451 10.341269 5.835945 3.493214 9.152357 39 H 6.646002 8.713784 4.891965 3.494513 7.515648 40 H 5.142992 7.242608 2.525502 5.647372 6.241460 41 H 4.188994 4.576936 4.923689 10.699242 4.595895 42 H 7.123750 6.257271 8.281067 14.916153 7.131713 43 H 6.713172 6.094317 7.452677 14.704722 6.975812 44 H 3.262788 3.955131 4.085941 10.978863 4.118085 45 H 2.525240 4.187277 2.767063 9.223665 3.752612 46 H 5.647843 6.985390 2.990116 9.638201 6.683629 47 H 6.642789 7.932577 3.470412 10.546418 7.752845 48 H 6.086684 6.954842 4.179215 11.326913 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392956 1.554159 0.000000 14 C 4.798802 2.543843 1.566109 0.000000 15 C 5.901121 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969526 2.522577 1.504342 2.481249 17 C 7.214534 4.789556 4.817710 3.915581 4.672538 18 C 6.681096 4.387795 4.270110 3.670762 4.346681 19 C 10.394396 8.972020 8.927988 8.919924 9.263356 20 C 7.400323 5.369017 5.282775 4.933531 5.478276 21 C 8.386894 6.411875 6.528296 6.146291 6.769055 22 C 9.269054 7.491993 7.594882 7.344590 7.885184 23 C 9.275500 7.683391 7.628971 7.543354 7.934254 24 C 8.393261 6.839708 6.597884 6.599032 6.872922 25 C 7.414764 5.641220 5.342677 5.237061 5.562490 26 C 3.319255 2.518465 1.525002 2.538023 2.997931 27 C 3.752314 3.588020 2.534615 3.622774 3.664306 28 C 4.416447 4.729811 3.809707 4.770107 4.655268 29 C 4.715300 5.090117 4.354551 5.125932 5.093408 30 C 4.372068 4.400201 3.851722 4.424443 4.634115 31 C 3.676120 3.114037 2.564714 3.127943 3.614917 32 H 3.132222 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601531 4.874303 5.925447 34 H 4.414314 2.665914 1.923667 2.470372 3.065766 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131670 5.747472 5.877002 4.951739 5.671663 37 H 8.625708 6.564906 6.820645 6.312881 7.046774 38 H 10.104125 8.352737 8.556428 8.275299 8.863560 39 H 8.646192 7.296884 6.939022 7.074727 7.214798 40 H 6.869413 5.155199 4.627065 4.613650 4.791227 41 H 4.047397 3.828738 2.726234 3.862669 3.817598 42 H 5.547988 6.138419 5.438442 6.176502 6.056711 43 H 5.013383 5.081065 4.701136 5.099706 5.346498 44 H 2.717133 1.091095 2.189655 2.811250 4.223399 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091411 4.227343 2.788597 2.170440 1.092467 47 H 6.849729 4.710554 3.515002 2.171264 1.092978 48 H 5.882964 4.241237 2.831574 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028532 2.502843 3.717697 1.403233 22 C 5.979259 4.406290 3.774377 2.452348 2.424897 23 C 6.327702 5.206807 4.270264 1.429001 2.800907 24 C 5.545479 4.944580 3.764670 2.452416 2.425327 25 C 4.161937 3.764115 2.486912 3.718367 1.402650 26 C 3.865291 6.247903 5.756125 10.290410 6.763000 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992564 8.553381 12.907195 9.546559 30 C 5.875449 8.224456 7.967935 12.730875 9.097428 31 C 4.534344 6.862825 6.616149 11.491683 7.770009 32 H 6.777560 7.956508 7.074047 8.928467 7.173721 33 H 5.731539 7.623328 7.225600 11.307144 8.092891 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491718 1.080604 2.216030 6.607627 2.940739 37 H 4.829004 2.741442 2.729871 4.583051 2.163400 38 H 6.866404 5.069150 4.648093 2.675481 3.408060 39 H 6.187468 5.883543 4.634031 2.675957 3.408617 40 H 3.784489 4.035274 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616585 43 H 6.521823 8.787492 8.671941 13.627234 9.876277 44 H 3.379874 5.139671 5.008891 9.885335 6.130761 45 H 2.556635 3.927231 3.540240 8.132814 4.485810 46 H 2.766988 4.796143 4.187584 8.573768 5.083935 47 H 2.690423 4.482105 4.395360 9.435857 5.582049 48 H 3.436362 5.706853 5.403191 10.241504 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036379 9.077329 9.031114 7.922409 6.712260 27 C 8.698103 9.605291 9.359046 8.136748 7.052753 28 C 10.081352 10.988510 10.717454 9.472970 8.413607 29 C 10.846721 11.853558 11.708560 10.518380 9.377582 30 C 10.332310 11.439304 11.457320 10.361693 9.131658 31 C 8.978961 10.109960 10.189790 9.146846 7.884973 32 H 7.949470 8.401451 8.134006 7.370580 6.860023 33 H 9.105750 10.072944 10.137846 9.239521 8.180921 34 H 5.103114 5.998749 5.846268 4.729837 3.535644 35 H 6.804417 8.074361 8.403189 7.546276 6.171290 36 H 2.932193 4.252801 5.275708 5.288997 4.291959 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247567 9.040125 8.662785 7.388722 6.406052 42 H 11.923786 12.919517 12.745443 11.534555 10.415753 43 H 11.065122 12.224313 12.325075 11.274997 10.012244 44 H 7.095233 8.253974 8.567305 7.791137 6.554769 45 H 5.426137 6.526772 6.825711 6.107328 4.917499 46 H 6.440694 7.428282 7.307513 6.150597 4.920023 47 H 6.779506 7.936296 8.091801 7.127101 5.814742 48 H 7.831953 8.934989 8.934996 7.822195 6.539981 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627560 5.616157 6.435951 7.197619 7.207243 33 H 3.174622 3.708400 4.122283 4.110045 3.623816 34 H 3.195848 3.611658 4.996593 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302179 8.312428 9.600720 10.033389 9.220715 37 H 8.340688 9.143835 10.514459 11.166407 10.527505 38 H 10.055647 10.629277 12.014863 12.850647 12.390284 39 H 8.144563 8.173871 9.455371 10.592957 10.578272 40 H 5.893384 6.117219 7.455067 8.467720 8.313722 41 H 2.147778 1.082751 2.148079 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937866 4.995768 4.060100 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324188 3.653418 4.731929 5.436437 5.219762 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232115 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471491 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041105 4.991195 0.000000 35 H 2.835412 7.123699 4.775358 3.474570 0.000000 36 H 7.860992 8.761243 8.544428 5.215890 5.207856 37 H 9.150427 8.404810 9.278412 5.631452 6.818157 38 H 11.044704 9.156521 10.910989 7.022228 8.942655 39 H 9.441091 7.424550 9.518415 5.019123 8.084072 40 H 7.126780 6.495661 7.597929 2.752099 5.630505 41 H 3.369655 5.280509 4.270790 3.172617 4.523839 42 H 3.390749 7.978792 4.877125 6.933497 6.066686 43 H 2.136509 7.995328 4.120213 6.556890 4.579166 44 H 2.813195 5.156273 2.673721 3.644924 2.556435 45 H 4.109458 4.603102 3.785192 2.558546 3.022979 46 H 4.246884 7.426935 6.270700 2.645805 3.063032 47 H 4.426062 8.601743 6.839903 3.873997 2.512151 48 H 3.062206 7.887407 5.749570 3.741657 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312219 0.000000 38 H 4.712203 2.456496 0.000000 39 H 6.302929 4.960195 4.306954 0.000000 40 H 4.764170 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804016 10.085836 7.324239 5.425759 42 H 11.096139 12.249455 13.921990 11.567517 9.485547 43 H 9.734756 11.177362 13.144207 11.543585 9.235707 44 H 6.030567 7.107175 9.061240 8.306276 6.113510 45 H 4.832604 5.528718 7.345041 6.678551 4.606722 46 H 5.807063 6.876310 8.453201 6.377291 4.041479 47 H 5.372216 6.965033 8.865008 7.545770 5.158423 48 H 6.703001 8.111934 9.924024 8.087194 5.702642 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494515 6.390544 6.054304 4.766685 4.410542 47 H 4.896102 6.869961 5.981330 4.904935 4.824723 48 H 3.557342 5.128182 4.538688 4.413866 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658220300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000027 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2213 1157. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000044 0.000000717 0.000000392 2 9 0.000000366 0.000001093 0.000000659 3 9 -0.000000432 0.000000320 -0.000000133 4 8 -0.000000150 -0.000000062 -0.000000088 5 7 0.000000854 -0.000000323 0.000000482 6 7 0.000000495 -0.000000409 0.000000090 7 7 0.000001303 -0.000000449 0.000000325 8 7 -0.000000116 0.000000048 -0.000000085 9 7 -0.000000411 -0.000002073 -0.000001150 10 6 0.000000936 -0.000000883 0.000000239 11 6 0.000000626 -0.000000255 0.000000566 12 6 0.000000672 0.000000313 0.000000331 13 6 0.000000008 0.000000315 0.000000219 14 6 -0.000000146 0.000000598 0.000000152 15 6 -0.000000713 0.000000858 -0.000000023 16 6 -0.000000246 0.000000444 0.000000227 17 6 -0.000000045 0.000000302 0.000000077 18 6 -0.000000110 -0.000000028 -0.000000171 19 6 -0.000000400 -0.000001668 -0.000001009 20 6 -0.000000183 -0.000000455 -0.000000439 21 6 -0.000000057 -0.000000668 -0.000000247 22 6 -0.000000120 -0.000001051 -0.000000509 23 6 -0.000000205 -0.000001363 -0.000000724 24 6 -0.000000465 -0.000001121 -0.000000733 25 6 -0.000000397 -0.000000693 -0.000000591 26 6 -0.000000005 0.000000512 0.000000158 27 6 -0.000000229 0.000000316 0.000000058 28 6 -0.000000305 0.000000565 0.000000026 29 6 -0.000000086 0.000000883 0.000000321 30 6 0.000000049 0.000001088 0.000000616 31 6 0.000000069 0.000000930 0.000000427 32 1 0.000001072 -0.000001141 0.000000117 33 1 0.000000927 0.000000246 0.000000583 34 1 -0.000000187 -0.000000116 -0.000000172 35 1 -0.000000011 0.000000969 0.000000393 36 1 -0.000000026 0.000000291 0.000000137 37 1 0.000000122 -0.000000494 -0.000000115 38 1 0.000000000 -0.000001189 -0.000000503 39 1 -0.000000612 -0.000001309 -0.000000967 40 1 -0.000000496 -0.000000605 -0.000000541 41 1 -0.000000362 0.000000051 -0.000000163 42 1 -0.000000160 0.000001045 0.000000357 43 1 0.000000200 0.000001396 0.000000721 44 1 0.000000657 0.000000449 0.000000641 45 1 0.000000538 0.000000057 0.000000276 46 1 -0.000000781 0.000000542 -0.000000223 47 1 -0.000000784 0.000001033 -0.000000020 48 1 -0.000000693 0.000000976 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 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 0.000000235 RMS 0.000000050 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= -7.28D-12 DEPred=-2.18D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.55085244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -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 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.478380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391332 9.345239 -0.041477 4 8 0 1.083779 8.428251 4.480558 5 7 0 1.110904 11.214541 5.090712 6 7 0 2.125525 10.941218 5.939061 7 7 0 2.681284 12.651146 4.565565 8 7 0 -0.489328 7.380104 6.492308 9 7 0 3.766285 4.199794 11.972320 10 6 0 3.039743 11.827496 5.584275 11 6 0 1.459769 12.231651 4.281606 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119391 3.455922 16 6 0 -1.475308 7.895680 5.810243 17 6 0 -2.183648 7.277662 8.054299 18 6 0 -0.864030 7.030404 7.772167 19 6 0 2.981167 4.681844 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110579 6.362886 10.063663 22 6 0 0.820027 5.787036 10.912854 23 6 0 2.016334 5.273700 10.389925 24 6 0 2.265923 5.345694 9.012286 25 6 0 1.325498 5.920952 8.171945 26 6 0 0.071826 9.645958 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303024 9.709455 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997286 11.884480 6.084742 33 1 0 0.801804 12.632160 3.523085 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070019 8.960872 37 1 0 -1.020676 6.776266 10.485666 38 1 0 0.630841 5.739755 11.979821 39 1 0 3.190885 4.948684 8.607843 40 1 0 1.514003 5.969816 7.105386 41 1 0 1.960988 8.672032 2.421736 42 1 0 0.462294 10.806136 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087869 4.836171 45 1 0 -0.251745 10.115179 6.146550 46 1 0 -0.490045 6.497025 3.635561 47 1 0 -2.265124 6.519465 3.637552 48 1 0 -1.371476 7.427377 2.407525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852444 0.000000 6 N 5.938700 5.186196 6.195533 3.086660 1.350503 7 N 7.633025 5.326152 5.677845 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141439 9.011225 10.179109 10 C 7.218944 5.844677 6.183132 4.074169 2.083204 11 C 6.596123 4.018627 5.280931 3.827115 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268613 17 C 1.714636 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347670 19 C 8.188863 11.582968 12.242062 7.976603 9.179389 20 C 3.982864 7.642705 9.471928 4.748864 6.060382 21 C 4.699270 8.734472 10.829028 6.071514 7.054135 22 C 6.073826 9.959785 11.624422 6.958449 7.964909 23 C 6.764675 10.225736 11.204116 6.763244 8.012183 24 C 6.297186 9.316361 9.898622 5.606798 7.152355 25 C 4.981853 7.997026 8.962256 4.468927 6.128796 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919653 6.823297 4.796608 3.125399 33 H 6.777014 3.412370 5.102602 4.320777 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746294 11.360553 6.574124 7.303934 38 H 6.770108 10.822130 12.673218 7.979480 8.812694 39 H 7.122449 9.755100 9.735488 5.794978 7.480476 40 H 4.926404 7.377017 7.952411 3.621977 5.632810 41 H 6.561007 4.513734 2.589560 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555517 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471312 2.630699 5.189938 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289934 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975812 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434925 3.603324 3.376464 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364936 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038613 8.044449 2.306737 7.760532 7.354306 18 C 5.252826 7.378637 1.378670 6.862467 6.560366 19 C 8.261211 10.413670 6.486658 1.163213 9.127021 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555427 8.807145 3.732662 4.832392 7.736369 22 C 7.280696 9.532490 4.877859 3.510305 8.355121 23 C 7.207140 9.422953 5.089863 2.592214 8.191086 24 C 6.385476 8.562447 4.252120 3.510836 7.373182 25 C 5.552376 7.754976 2.871219 4.833496 6.672476 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397582 4.502673 5.181883 11.508990 4.787743 28 C 5.483278 5.080317 6.531367 12.821912 5.635123 29 C 6.175890 5.530414 7.208054 13.915185 6.306059 30 C 5.916256 5.428602 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370653 9.683561 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057380 1.907183 8.163211 4.410035 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908761 8.932598 3.350793 7.717427 8.207880 37 H 6.922212 9.125038 4.073557 5.635898 8.125611 38 H 8.110492 10.341318 5.835951 3.493214 9.152399 39 H 6.645890 8.713647 4.891959 3.494514 7.515509 40 H 5.142870 7.242473 2.525492 5.647371 6.241320 41 H 4.189016 4.576918 4.923686 10.699238 4.595903 42 H 7.123775 6.257280 8.281066 14.916149 7.131738 43 H 6.713190 6.094336 7.452678 14.704719 6.975834 44 H 3.262785 3.955136 4.085947 10.978860 4.118085 45 H 2.525233 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985373 2.990122 9.638214 6.683622 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086694 6.954837 4.179219 11.326924 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346680 19 C 10.394365 8.972015 8.927985 8.919925 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386929 6.411911 6.528317 6.146298 6.769050 22 C 9.269077 7.492021 7.594898 7.344595 7.885182 23 C 9.275474 7.683388 7.628970 7.543356 7.934262 24 C 8.393189 6.839674 6.597864 6.599029 6.872938 25 C 7.414694 5.641184 5.342655 5.237057 5.562505 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622774 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414291 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877008 4.951738 5.671655 37 H 8.625787 6.564972 6.820683 6.312893 7.046764 38 H 10.104175 8.352782 8.556453 8.275306 8.863554 39 H 8.646081 7.296828 6.938987 7.074720 7.214819 40 H 6.869298 5.155130 4.627019 4.613641 4.791254 41 H 4.047372 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056708 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179013 46 H 6.091394 4.227343 2.788595 2.170439 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550270 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907191 9.546559 30 C 5.875451 8.224461 7.967938 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956499 7.074027 8.928407 7.173689 33 H 5.731542 7.623351 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408617 40 H 3.784486 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008905 9.885334 6.130771 45 H 2.556636 3.927246 3.540249 8.132813 4.485816 46 H 2.766988 4.796137 4.187585 8.573780 5.083939 47 H 2.690421 4.482093 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036398 9.077345 9.031112 7.922389 6.712239 27 C 8.698120 9.605305 9.359043 8.136727 7.052731 28 C 10.081369 10.988524 10.717451 9.472950 8.413586 29 C 10.846739 11.853572 11.708558 10.518361 9.377562 30 C 10.332329 11.439319 11.457319 10.361675 9.131640 31 C 8.978981 10.109976 10.189790 9.146827 7.884954 32 H 7.949489 8.401457 8.133953 7.370472 6.859922 33 H 9.105789 10.072971 10.137826 9.239457 8.180860 34 H 5.103130 5.998763 5.846267 4.729817 3.535619 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040138 8.662781 7.388699 6.406028 42 H 11.923803 12.919532 12.745441 11.534536 10.415734 43 H 11.065141 12.224329 12.325074 11.274980 10.012227 44 H 7.095274 8.254006 8.567307 7.791110 6.554741 45 H 5.426178 6.526804 6.825712 6.107298 4.917465 46 H 6.440690 7.428282 7.307524 6.150618 4.920044 47 H 6.779491 7.936286 8.091809 7.127125 5.814767 48 H 7.831952 8.934989 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435979 7.197649 7.207269 33 H 3.174601 3.708362 4.122246 4.110020 3.623807 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340724 9.143868 10.514492 11.166440 10.527540 38 H 10.055673 10.629301 12.014887 12.850672 12.390309 39 H 8.144529 8.173834 9.455336 10.592922 10.578240 40 H 5.893343 6.117176 7.455027 8.467683 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991171 0.000000 35 H 2.835413 7.123697 4.775365 3.474569 0.000000 36 H 7.860998 8.761237 8.544457 5.215892 5.207856 37 H 9.150463 8.404876 9.278495 5.631482 6.818170 38 H 11.044729 9.156559 10.911043 7.022249 8.942663 39 H 9.441058 7.424392 9.518313 5.019089 8.084062 40 H 7.126743 6.495511 7.597825 2.752045 5.630495 41 H 3.369655 5.280525 4.270748 3.172618 4.523839 42 H 3.390749 7.978825 4.877101 6.933498 6.066688 43 H 2.136509 7.995355 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673733 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246878 7.426930 6.270678 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874000 2.512153 48 H 3.062202 7.887414 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472250 0.000000 41 H 8.207813 8.804046 10.085859 7.324200 5.425712 42 H 11.096141 12.249489 13.922014 11.567483 9.485512 43 H 9.734762 11.177398 13.144233 11.543554 9.235674 44 H 6.030592 7.107247 9.061289 8.306227 6.113453 45 H 4.832621 5.528791 7.345090 6.678499 4.606655 46 H 5.807056 6.876299 8.453196 6.377319 4.041515 47 H 5.372201 6.965003 8.864988 7.545807 5.158468 48 H 6.702993 8.111928 9.924021 8.087213 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410543 47 H 4.896099 6.869959 5.981329 4.904941 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661895813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000029 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3130 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000760 0.000000235 2 9 0.000000279 0.000001119 0.000000682 3 9 -0.000000474 0.000000344 -0.000000117 4 8 -0.000000180 -0.000000026 -0.000000122 5 7 0.000000713 0.000000071 0.000000253 6 7 0.000000901 -0.000000722 0.000000160 7 7 0.000000834 -0.000000438 0.000000320 8 7 -0.000000306 0.000000065 -0.000000023 9 7 -0.000000403 -0.000002060 -0.000001145 10 6 0.000000950 -0.000000875 0.000000355 11 6 0.000001035 -0.000000140 0.000000424 12 6 0.000000394 0.000000093 0.000000427 13 6 0.000000081 0.000000371 0.000000097 14 6 -0.000000233 0.000000707 0.000000194 15 6 -0.000000585 0.000000779 -0.000000024 16 6 -0.000000004 0.000000457 0.000000056 17 6 0.000000037 0.000000254 0.000000144 18 6 -0.000000109 -0.000000058 -0.000000102 19 6 -0.000000338 -0.000001763 -0.000000950 20 6 -0.000000220 -0.000000487 -0.000000235 21 6 -0.000000006 -0.000000622 -0.000000354 22 6 -0.000000057 -0.000001048 -0.000000532 23 6 -0.000000399 -0.000001239 -0.000000778 24 6 -0.000000467 -0.000001152 -0.000000811 25 6 -0.000000393 -0.000000781 -0.000000520 26 6 -0.000000033 0.000000536 0.000000272 27 6 -0.000000244 0.000000368 0.000000008 28 6 -0.000000221 0.000000480 0.000000133 29 6 -0.000000154 0.000000925 0.000000322 30 6 0.000000086 0.000001111 0.000000461 31 6 0.000000191 0.000000874 0.000000533 32 1 0.000001045 -0.000001126 0.000000096 33 1 0.000000953 0.000000143 0.000000680 34 1 -0.000000147 -0.000000161 -0.000000158 35 1 -0.000000061 0.000000916 0.000000398 36 1 0.000000062 0.000000279 0.000000163 37 1 0.000000133 -0.000000422 -0.000000130 38 1 0.000000042 -0.000001165 -0.000000505 39 1 -0.000000626 -0.000001350 -0.000000945 40 1 -0.000000540 -0.000000604 -0.000000597 41 1 -0.000000321 0.000000042 -0.000000200 42 1 -0.000000160 0.000001037 0.000000367 43 1 0.000000195 0.000001390 0.000000736 44 1 0.000000647 0.000000471 0.000000546 45 1 0.000000533 0.000000053 0.000000377 46 1 -0.000000834 0.000000539 -0.000000247 47 1 -0.000000816 0.000001048 0.000000003 48 1 -0.000000698 0.000001010 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 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 0.000000159 RMS 0.000000038 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= 2.73D-11 DEPred=-2.48D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.80490657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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-0.00000 -0.00000 0.01326 D103 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.203349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979477 6.699243 2 9 0 -1.993318 10.817161 2.790035 3 9 0 2.391343 9.345250 -0.041471 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110895 11.214548 5.090710 6 7 0 2.125527 10.941225 5.939046 7 7 0 2.681254 12.651178 4.565567 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199772 11.972319 10 6 0 3.039732 11.827518 5.584263 11 6 0 1.459742 12.231672 4.281614 12 6 0 -0.109701 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369734 7.119383 3.455921 16 6 0 -1.475304 7.895675 5.810241 17 6 0 -2.183644 7.277668 8.054300 18 6 0 -0.864027 7.030404 7.772166 19 6 0 2.981159 4.681826 11.262191 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110560 6.362924 10.063669 22 6 0 0.820043 5.787069 10.912859 23 6 0 2.016329 5.273688 10.389925 24 6 0 2.265900 5.345643 9.012281 25 6 0 1.325478 5.920906 8.171939 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188363 9.284806 1.974633 28 6 0 1.303032 9.709462 0.659615 29 6 0 0.339179 10.493157 0.044168 30 6 0 -0.779363 10.860556 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997279 11.884507 6.084721 33 1 0 0.801764 12.632183 3.523104 34 1 0 0.898483 7.980575 5.330079 35 1 0 -2.210874 8.979433 4.143983 36 1 0 -2.733838 7.070029 8.960875 37 1 0 -1.020639 6.776340 10.485674 38 1 0 0.630872 5.739819 11.979830 39 1 0 3.190845 4.948597 8.607834 40 1 0 1.513968 5.969740 7.105376 41 1 0 1.960997 8.672040 2.421739 42 1 0 0.462301 10.806141 -0.986511 43 1 0 -1.565889 11.471802 0.357050 44 1 0 -0.941712 11.087860 4.836175 45 1 0 -0.251742 10.115174 6.146552 46 1 0 -0.490032 6.497020 3.635563 47 1 0 -2.265112 6.519456 3.637547 48 1 0 -1.371460 7.427370 2.407523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927418 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447005 3.884220 5.610090 2.852450 0.000000 6 N 5.938701 5.186189 6.195513 3.086656 1.350503 7 N 7.633015 5.326139 5.677852 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141444 9.011229 10.179129 10 C 7.218942 5.844666 6.183118 4.074176 2.083204 11 C 6.596109 4.018616 5.280944 3.827131 1.345686 12 C 4.088688 3.015389 5.833711 2.422628 1.446312 13 C 4.036800 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715547 3.808651 5.597493 2.963574 5.059291 16 C 1.737227 4.233800 7.162036 2.932682 4.268615 17 C 1.714637 6.346395 9.526117 4.977102 5.927552 18 C 2.543225 6.358967 8.775470 4.072176 5.347672 19 C 8.188862 11.582970 12.242066 7.976606 9.179408 20 C 3.982864 7.642703 9.471930 4.748865 6.060389 21 C 4.699271 8.734458 10.829018 6.071502 7.054114 22 C 6.073827 9.959775 11.624414 6.958439 7.964895 23 C 6.764674 10.225737 11.204119 6.763246 8.012198 24 C 6.297184 9.316372 9.898637 5.606814 7.152399 25 C 4.981851 7.997038 8.962271 4.468946 6.128839 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006676 6.919642 6.823275 4.796612 3.125399 33 H 6.776993 3.412357 5.102635 4.320798 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257316 10.605958 6.040880 6.851072 37 H 4.423459 8.746268 11.360533 6.574101 7.303887 38 H 6.770110 10.822113 12.673203 7.979464 8.812665 39 H 7.122446 9.755121 9.735514 5.795005 7.480541 40 H 4.926399 7.377040 7.952438 3.622015 5.632882 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444160 44 H 4.150745 2.316429 6.159332 3.361936 2.072204 45 H 3.497288 3.846048 6.772763 2.721189 2.044555 46 H 4.208519 4.651710 5.471317 2.630698 5.189941 47 H 3.463546 4.388897 6.572888 3.945792 5.962633 48 H 4.611352 3.467522 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452548 6.445866 0.000000 9 N 9.194543 11.289974 7.632505 0.000000 10 C 1.321801 1.358184 5.749638 9.975853 0.000000 11 C 2.203544 1.322386 5.676601 11.356869 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051326 5.733610 15 C 5.743625 6.945686 3.172179 10.364928 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991328 17 C 6.038618 8.044445 2.306737 7.760530 7.354310 18 C 5.252836 7.378645 1.378670 6.862466 6.560378 19 C 8.261238 10.413707 6.486658 1.163213 9.127059 20 C 5.643492 7.883097 2.462904 5.393121 6.869695 21 C 6.555413 8.807127 3.732658 4.832392 7.736356 22 C 7.280689 9.532482 4.877856 3.510305 8.355117 23 C 7.207164 9.422984 5.089862 2.592214 8.191119 24 C 6.385531 8.562513 4.252122 3.510836 7.373251 25 C 5.552431 7.755038 2.871222 4.833495 6.672541 26 C 4.023512 4.382584 4.427012 11.345340 4.659427 27 C 4.397565 4.502680 5.181884 11.508994 4.787733 28 C 5.483259 5.080320 6.531368 12.821916 5.635109 29 C 6.175872 5.530408 7.208054 13.915189 6.306042 30 C 5.916241 5.428592 6.690524 13.790192 6.208602 31 C 4.909029 4.873723 5.365997 12.571949 5.434529 32 H 2.101061 2.151171 6.370671 9.683611 1.081944 33 H 3.232408 2.149318 6.169885 12.299720 3.147119 34 H 3.262196 5.057399 1.907185 8.163213 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932591 3.350793 7.717423 8.207881 37 H 6.922171 9.124987 4.073550 5.635899 8.125567 38 H 8.110468 10.341289 5.835947 3.493214 9.152375 39 H 6.645970 8.713745 4.891963 3.494513 7.515608 40 H 5.142955 7.242568 2.525499 5.647372 6.241418 41 H 4.189000 4.576932 4.923688 10.699242 4.595897 42 H 7.123756 6.257274 8.281066 14.916153 7.131720 43 H 6.713177 6.094321 7.452677 14.704722 6.975817 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985386 2.990118 9.638205 6.683627 47 H 6.642789 7.932575 3.470413 10.546420 7.752844 48 H 6.086686 6.954841 4.179216 11.326916 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522577 1.504342 2.481249 17 C 7.214539 4.789561 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394390 8.972019 8.927988 8.919925 9.263358 20 C 7.400322 5.369018 5.282776 4.933532 5.478277 21 C 8.386907 6.411887 6.528303 6.146293 6.769053 22 C 9.269064 7.492003 7.594888 7.344592 7.885183 23 C 9.275495 7.683391 7.628972 7.543354 7.934256 24 C 8.393241 6.839698 6.597879 6.599031 6.872927 25 C 7.414744 5.641209 5.342671 5.237060 5.562494 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414308 2.665914 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131676 5.747478 5.877004 4.951739 5.671660 37 H 8.625735 6.564927 6.820658 6.312884 7.046770 38 H 10.104144 8.352752 8.556436 8.275301 8.863557 39 H 8.646160 7.296867 6.939011 7.074724 7.214804 40 H 6.869379 5.155177 4.627051 4.613647 4.791235 41 H 4.047391 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732916 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944581 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247904 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992565 8.553381 12.907194 9.546559 30 C 5.875449 8.224457 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777558 7.956508 7.074043 8.928455 7.173714 33 H 5.731539 7.623335 7.225602 11.307139 8.092890 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741439 2.729872 4.583051 2.163400 38 H 6.866405 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675957 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521823 8.787493 8.671942 13.627234 9.876278 44 H 3.379877 5.139677 5.008895 9.885335 6.130764 45 H 2.556636 3.927237 3.540243 8.132814 4.485812 46 H 2.766988 4.796141 4.187584 8.573771 5.083936 47 H 2.690422 4.482101 4.395359 9.435859 5.582049 48 H 3.436362 5.706851 5.403190 10.241506 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077335 9.031114 7.922403 6.712254 27 C 8.698109 9.605296 9.359046 8.136743 7.052746 28 C 10.081358 10.988515 10.717454 9.472964 8.413600 29 C 10.846727 11.853563 11.708560 10.518375 9.377576 30 C 10.332316 11.439309 11.457321 10.361688 9.131653 31 C 8.978968 10.109966 10.189791 9.146840 7.884967 32 H 7.949481 8.401458 8.133995 7.370551 6.859995 33 H 9.105763 10.072954 10.137842 9.239503 8.180903 34 H 5.103119 5.998754 5.846269 4.729831 3.535637 35 H 6.804419 8.074363 8.403189 7.546274 6.171289 36 H 2.932190 4.252799 5.275709 5.289000 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247572 9.040130 8.662784 7.388715 6.406045 42 H 11.923791 12.919523 12.745443 11.534550 10.415747 43 H 11.065128 12.224319 12.325075 11.274992 10.012239 44 H 7.095246 8.253984 8.567306 7.791128 6.554760 45 H 5.426151 6.526783 6.825712 6.107319 4.917489 46 H 6.440693 7.428281 7.307516 6.150603 4.920030 47 H 6.779501 7.936292 8.091803 7.127108 5.814749 48 H 7.831952 8.934988 8.934999 7.822199 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616163 6.435959 7.197627 7.207250 33 H 3.174616 3.708390 4.122274 4.110039 3.623814 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033389 9.220717 37 H 8.340700 9.143845 10.514470 11.166418 10.527516 38 H 10.055656 10.629285 12.014871 12.850655 12.390292 39 H 8.144553 8.173861 9.455361 10.592947 10.578263 40 H 5.893371 6.117206 7.455055 8.467709 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436435 5.219761 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471495 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041102 4.991189 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761244 8.544436 5.215891 5.207856 37 H 9.150438 8.404835 9.278439 5.631462 6.818161 38 H 11.044712 9.156539 10.911008 7.022235 8.942657 39 H 9.441081 7.424505 9.518386 5.019112 8.084069 40 H 7.126768 6.495616 7.597898 2.752082 5.630502 41 H 3.369655 5.280514 4.270780 3.172617 4.523839 42 H 3.390749 7.978801 4.877119 6.933497 6.066687 43 H 2.136509 7.995334 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022977 46 H 4.246882 7.426934 6.270694 2.645807 3.063032 47 H 4.426062 8.601742 6.839901 3.873998 2.512152 48 H 3.062205 7.887409 5.749566 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312210 0.000000 38 H 4.712199 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764175 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804026 10.085844 7.324228 5.425745 42 H 11.096140 12.249466 13.921998 11.567507 9.485536 43 H 9.734758 11.177373 13.144215 11.543576 9.235697 44 H 6.030575 7.107198 9.061256 8.306261 6.113492 45 H 4.832610 5.528742 7.345057 6.678535 4.606701 46 H 5.807060 6.876306 8.453199 6.377299 4.041490 47 H 5.372211 6.965023 8.865001 7.545781 5.158436 48 H 6.702998 8.111932 9.924023 8.087199 5.702649 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538675 0.000000 45 H 4.566518 7.201936 6.089808 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824723 48 H 3.557341 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658790045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3152 1521. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000708 0.000000390 2 9 0.000000341 0.000001102 0.000000671 3 9 -0.000000446 0.000000327 -0.000000124 4 8 -0.000000128 -0.000000072 -0.000000095 5 7 0.000000698 -0.000000391 0.000000467 6 7 0.000000609 -0.000000439 0.000000128 7 7 0.000001308 -0.000000547 0.000000466 8 7 -0.000000147 0.000000077 -0.000000162 9 7 -0.000000439 -0.000002048 -0.000001178 10 6 0.000000958 -0.000000737 0.000000123 11 6 0.000000805 -0.000000154 0.000000552 12 6 0.000000589 0.000000261 0.000000348 13 6 -0.000000007 0.000000303 0.000000204 14 6 -0.000000163 0.000000640 0.000000177 15 6 -0.000000690 0.000000845 -0.000000017 16 6 -0.000000166 0.000000431 0.000000178 17 6 -0.000000105 0.000000294 0.000000114 18 6 -0.000000154 -0.000000019 -0.000000136 19 6 -0.000000333 -0.000001724 -0.000000945 20 6 -0.000000164 -0.000000484 -0.000000359 21 6 -0.000000073 -0.000000654 -0.000000273 22 6 -0.000000136 -0.000001047 -0.000000504 23 6 -0.000000244 -0.000001339 -0.000000739 24 6 -0.000000445 -0.000001130 -0.000000766 25 6 -0.000000406 -0.000000694 -0.000000599 26 6 -0.000000025 0.000000526 0.000000187 27 6 -0.000000206 0.000000320 0.000000025 28 6 -0.000000293 0.000000554 0.000000039 29 6 -0.000000100 0.000000891 0.000000332 30 6 0.000000072 0.000001087 0.000000575 31 6 0.000000080 0.000000930 0.000000434 32 1 0.000001010 -0.000001152 0.000000089 33 1 0.000000885 0.000000238 0.000000558 34 1 -0.000000184 -0.000000123 -0.000000165 35 1 -0.000000019 0.000000960 0.000000392 36 1 0.000000009 0.000000295 0.000000122 37 1 0.000000138 -0.000000480 -0.000000118 38 1 0.000000016 -0.000001183 -0.000000491 39 1 -0.000000607 -0.000001325 -0.000000961 40 1 -0.000000505 -0.000000607 -0.000000556 41 1 -0.000000347 0.000000046 -0.000000167 42 1 -0.000000160 0.000001041 0.000000364 43 1 0.000000200 0.000001393 0.000000728 44 1 0.000000651 0.000000465 0.000000612 45 1 0.000000540 0.000000050 0.000000307 46 1 -0.000000787 0.000000538 -0.000000227 47 1 -0.000000788 0.000001040 -0.000000015 48 1 -0.000000693 0.000000985 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000036 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= -3.59D-11 DEPred=-1.20D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.51466907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 -0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00000 -0.00000 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.105113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699243 2 9 0 -1.993319 10.817168 2.790035 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428251 4.480558 5 7 0 1.110903 11.214541 5.090712 6 7 0 2.125525 10.941217 5.939061 7 7 0 2.681283 12.651147 4.565565 8 7 0 -0.489328 7.380103 6.492307 9 7 0 3.766285 4.199794 11.972321 10 6 0 3.039742 11.827496 5.584275 11 6 0 1.459769 12.231652 4.281606 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681844 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362888 10.063664 22 6 0 0.820028 5.787037 10.912854 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265923 5.345693 9.012286 25 6 0 1.325497 5.920951 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997286 11.884480 6.084741 33 1 0 0.801803 12.632161 3.523086 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070018 8.960872 37 1 0 -1.020675 6.776269 10.485666 38 1 0 0.630842 5.739758 11.979821 39 1 0 3.190884 4.948681 8.607843 40 1 0 1.514002 5.969813 7.105385 41 1 0 1.960988 8.672033 2.421735 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087869 4.836171 45 1 0 -0.251745 10.115179 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265124 6.519465 3.637551 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852444 0.000000 6 N 5.938701 5.186196 6.195533 3.086659 1.350503 7 N 7.633026 5.326152 5.677846 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141440 9.011225 10.179109 10 C 7.218945 5.844677 6.183132 4.074169 2.083204 11 C 6.596123 4.018627 5.280931 3.827115 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714636 6.346401 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347669 19 C 8.188863 11.582968 12.242062 7.976603 9.179389 20 C 3.982864 7.642705 9.471929 4.748864 6.060382 21 C 4.699270 8.734471 10.829028 6.071514 7.054134 22 C 6.073827 9.959785 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898623 5.606798 7.152356 25 C 4.981853 7.997026 8.962257 4.468928 6.128797 26 C 5.267968 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919653 6.823297 4.796608 3.125399 33 H 6.777014 3.412370 5.102603 4.320778 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746292 11.360552 6.574123 7.303932 38 H 6.770109 10.822129 12.673217 7.979480 8.812692 39 H 7.122449 9.755100 9.735489 5.794979 7.480477 40 H 4.926403 7.377018 7.952412 3.621978 5.632812 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497297 3.846045 6.772765 2.721191 2.044554 46 H 4.208513 4.651707 5.471312 2.630699 5.189938 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611345 3.467518 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289934 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975812 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434925 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364936 6.792624 16 C 4.717828 6.437464 1.305063 8.894103 5.991321 17 C 6.038613 8.044450 2.306737 7.760532 7.354307 18 C 5.252826 7.378637 1.378670 6.862467 6.560366 19 C 8.261211 10.413670 6.486658 1.163213 9.127021 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555426 8.807143 3.732662 4.832392 7.736368 22 C 7.280695 9.532489 4.877859 3.510305 8.355120 23 C 7.207140 9.422953 5.089863 2.592214 8.191085 24 C 6.385477 8.562448 4.252120 3.510836 7.373183 25 C 5.552377 7.754977 2.871219 4.833496 6.672477 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397581 4.502674 5.181883 11.508990 4.787743 28 C 5.483278 5.080318 6.531367 12.821912 5.635123 29 C 6.175890 5.530414 7.208054 13.915185 6.306058 30 C 5.916255 5.428602 6.690524 13.790189 6.208618 31 C 4.909041 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370653 9.683561 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057380 1.907183 8.163211 4.410035 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908762 8.932598 3.350793 7.717427 8.207880 37 H 6.922210 9.125036 4.073556 5.635898 8.125609 38 H 8.110490 10.341315 5.835951 3.493214 9.152397 39 H 6.645892 8.713650 4.891959 3.494514 7.515511 40 H 5.142872 7.242476 2.525493 5.647371 6.241323 41 H 4.189015 4.576918 4.923686 10.699238 4.595903 42 H 7.123775 6.257281 8.281066 14.916149 7.131738 43 H 6.713190 6.094336 7.452678 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525233 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985374 2.990123 9.638215 6.683623 47 H 6.642789 7.932571 3.470416 10.546429 7.752841 48 H 6.086693 6.954837 4.179219 11.326924 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394365 8.972014 8.927985 8.919926 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386928 6.411910 6.528316 6.146298 6.769051 22 C 9.269076 7.492020 7.594898 7.344595 7.885183 23 C 9.275474 7.683387 7.628970 7.543356 7.934262 24 C 8.393190 6.839675 6.597864 6.599029 6.872938 25 C 7.414695 5.641185 5.342655 5.237057 5.562505 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752298 3.588020 2.534615 3.622774 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414292 2.665912 1.923667 2.470373 3.065771 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747489 5.877008 4.951738 5.671655 37 H 8.625784 6.564970 6.820682 6.312893 7.046764 38 H 10.104173 8.352780 8.556452 8.275306 8.863554 39 H 8.646083 7.296829 6.938988 7.074720 7.214819 40 H 6.869301 5.155131 4.627021 4.613641 4.791254 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013395 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907191 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956500 7.074027 8.928407 7.173689 33 H 5.731542 7.623351 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408617 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752745 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008905 9.885334 6.130770 45 H 2.556636 3.927246 3.540249 8.132813 4.485816 46 H 2.766988 4.796138 4.187585 8.573780 5.083940 47 H 2.690421 4.482093 4.395358 9.435867 5.582051 48 H 3.436362 5.706847 5.403191 10.241513 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031112 7.922390 6.712239 27 C 8.698119 9.605305 9.359043 8.136728 7.052731 28 C 10.081369 10.988523 10.717451 9.472950 8.413586 29 C 10.846738 11.853572 11.708558 10.518361 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949487 8.401455 8.133953 7.370473 6.859924 33 H 9.105788 10.072970 10.137826 9.239458 8.180861 34 H 5.103130 5.998762 5.846267 4.729817 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040137 8.662781 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534536 10.415734 43 H 11.065140 12.224328 12.325074 11.274980 10.012228 44 H 7.095273 8.254005 8.567307 7.791110 6.554741 45 H 5.426177 6.526803 6.825711 6.107298 4.917465 46 H 6.440691 7.428282 7.307524 6.150618 4.920045 47 H 6.779492 7.936287 8.091810 7.127125 5.814767 48 H 7.831952 8.934990 8.935005 7.822210 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435979 7.197649 7.207268 33 H 3.174601 3.708363 4.122246 4.110020 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340723 9.143867 10.514491 11.166439 10.527539 38 H 10.055672 10.629300 12.014886 12.850671 12.390308 39 H 8.144530 8.173835 9.455337 10.592923 10.578241 40 H 5.893344 6.117177 7.455028 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060095 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991172 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761237 8.544457 5.215892 5.207856 37 H 9.150462 8.404873 9.278492 5.631481 6.818170 38 H 11.044728 9.156557 10.911041 7.022248 8.942662 39 H 9.441059 7.424395 9.518315 5.019090 8.084063 40 H 7.126744 6.495514 7.597827 2.752046 5.630495 41 H 3.369655 5.280524 4.270749 3.172618 4.523839 42 H 3.390749 7.978825 4.877102 6.933498 6.066688 43 H 2.136509 7.995354 4.120216 6.556890 4.579168 44 H 2.813192 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246879 7.426931 6.270679 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887414 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324201 5.425713 42 H 11.096141 12.249487 13.922013 11.567484 9.485513 43 H 9.734762 11.177397 13.144232 11.543555 9.235675 44 H 6.030593 7.107245 9.061288 8.306228 6.113454 45 H 4.832621 5.528788 7.345088 6.678500 4.606657 46 H 5.807056 6.876300 8.453197 6.377319 4.041515 47 H 5.372201 6.965004 8.864989 7.545807 5.158468 48 H 6.702993 8.111928 9.924022 8.087213 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904941 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661731132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2484 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 1482. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000759 0.000000257 2 9 0.000000291 0.000001114 0.000000682 3 9 -0.000000469 0.000000341 -0.000000118 4 8 -0.000000174 -0.000000029 -0.000000122 5 7 0.000000776 0.000000043 0.000000268 6 7 0.000000851 -0.000000712 0.000000191 7 7 0.000000848 -0.000000472 0.000000324 8 7 -0.000000271 0.000000058 -0.000000016 9 7 -0.000000398 -0.000002067 -0.000001140 10 6 0.000000949 -0.000000867 0.000000324 11 6 0.000000961 -0.000000112 0.000000408 12 6 0.000000421 0.000000129 0.000000411 13 6 0.000000068 0.000000342 0.000000119 14 6 -0.000000213 0.000000691 0.000000184 15 6 -0.000000607 0.000000788 -0.000000026 16 6 -0.000000032 0.000000455 0.000000092 17 6 0.000000034 0.000000265 0.000000118 18 6 -0.000000105 -0.000000056 -0.000000116 19 6 -0.000000366 -0.000001738 -0.000000975 20 6 -0.000000213 -0.000000479 -0.000000268 21 6 -0.000000009 -0.000000630 -0.000000335 22 6 -0.000000055 -0.000001053 -0.000000530 23 6 -0.000000377 -0.000001254 -0.000000778 24 6 -0.000000466 -0.000001149 -0.000000787 25 6 -0.000000387 -0.000000774 -0.000000527 26 6 -0.000000033 0.000000538 0.000000258 27 6 -0.000000236 0.000000359 0.000000014 28 6 -0.000000232 0.000000495 0.000000117 29 6 -0.000000147 0.000000920 0.000000325 30 6 0.000000087 0.000001106 0.000000479 31 6 0.000000173 0.000000882 0.000000516 32 1 0.000001061 -0.000001134 0.000000113 33 1 0.000000957 0.000000149 0.000000680 34 1 -0.000000160 -0.000000151 -0.000000162 35 1 -0.000000056 0.000000926 0.000000396 36 1 0.000000046 0.000000280 0.000000163 37 1 0.000000129 -0.000000430 -0.000000126 38 1 0.000000038 -0.000001166 -0.000000509 39 1 -0.000000631 -0.000001347 -0.000000947 40 1 -0.000000535 -0.000000608 -0.000000590 41 1 -0.000000328 0.000000044 -0.000000194 42 1 -0.000000160 0.000001038 0.000000366 43 1 0.000000195 0.000001391 0.000000735 44 1 0.000000648 0.000000467 0.000000559 45 1 0.000000538 0.000000054 0.000000364 46 1 -0.000000824 0.000000540 -0.000000242 47 1 -0.000000810 0.000001047 -0.000000001 48 1 -0.000000696 0.000001005 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000031 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -2.50D-11 DEPred=-1.11D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.76460858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-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 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 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0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.529293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979476 6.699242 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391341 9.345248 -0.041472 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110896 11.214547 5.090710 6 7 0 2.125528 10.941223 5.939048 7 7 0 2.681258 12.651173 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972320 10 6 0 3.039734 11.827515 5.584265 11 6 0 1.459746 12.231669 4.281612 12 6 0 -0.109700 10.439039 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183644 7.277667 8.054300 18 6 0 -0.864027 7.030404 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273690 10.389925 24 6 0 2.265904 5.345652 9.012282 25 6 0 1.325481 5.920914 8.171940 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188362 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339178 10.493156 0.044167 30 6 0 -0.779363 10.860556 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997281 11.884502 6.084723 33 1 0 0.801771 12.632180 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070026 8.960874 37 1 0 -1.020646 6.776327 10.485673 38 1 0 0.630866 5.739807 11.979829 39 1 0 3.190852 4.948612 8.607836 40 1 0 1.513975 5.969754 7.105378 41 1 0 1.960996 8.672038 2.421739 42 1 0 0.462299 10.806140 -0.986511 43 1 0 -1.565889 11.471803 0.357050 44 1 0 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6.346396 9.526117 4.977103 5.927554 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188862 11.582970 12.242066 7.976606 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734460 10.829020 6.071504 7.054119 22 C 6.073827 9.959777 11.624415 6.958441 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012196 24 C 6.297184 9.316371 9.898635 5.606811 7.152392 25 C 4.981851 7.997036 8.962269 4.468943 6.128832 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006676 6.919643 6.823279 4.796611 3.125399 33 H 6.776997 3.412359 5.102630 4.320795 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249768 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746272 11.360536 6.574105 7.303896 38 H 6.770110 10.822116 12.673206 7.979468 8.812671 39 H 7.122447 9.755117 9.735510 5.795001 7.480530 40 H 4.926400 7.377036 7.952434 3.622008 5.632870 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150749 2.316429 6.159332 3.361936 2.072204 45 H 3.497290 3.846048 6.772763 2.721189 2.044555 46 H 4.208518 4.651710 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445864 0.000000 9 N 9.194539 11.289969 7.632506 0.000000 10 C 1.321801 1.358184 5.749636 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297986 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051326 5.733610 15 C 5.743625 6.945685 3.172180 10.364930 6.792625 16 C 4.717833 6.437467 1.305063 8.894102 5.991327 17 C 6.038618 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560377 19 C 8.261234 10.413702 6.486658 1.163213 9.127054 20 C 5.643490 7.883095 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207161 9.422980 5.089862 2.592214 8.191114 24 C 6.385522 8.562502 4.252122 3.510836 7.373240 25 C 5.552422 7.755028 2.871222 4.833495 6.672530 26 C 4.023513 4.382583 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508993 4.787734 28 C 5.483262 5.080319 6.531368 12.821916 5.635111 29 C 6.175875 5.530409 7.208054 13.915188 6.306044 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365996 12.571949 5.434531 32 H 2.101061 2.151171 6.370668 9.683604 1.081944 33 H 3.232408 2.149318 6.169884 12.299717 3.147119 34 H 3.262195 5.057396 1.907185 8.163213 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932593 3.350793 7.717424 8.207882 37 H 6.922179 9.124997 4.073551 5.635899 8.125576 38 H 8.110473 10.341295 5.835948 3.493214 9.152381 39 H 6.645956 8.713729 4.891962 3.494513 7.515592 40 H 5.142940 7.242552 2.525498 5.647372 6.241402 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123759 6.257275 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990118 9.638206 6.683627 47 H 6.642789 7.932575 3.470413 10.546421 7.752843 48 H 6.086687 6.954840 4.179216 11.326917 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214541 4.789563 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394387 8.972019 8.927988 8.919925 9.263359 20 C 7.400321 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269067 7.492006 7.594890 7.344592 7.885183 23 C 9.275492 7.683391 7.628972 7.543355 7.934257 24 C 8.393233 6.839694 6.597876 6.599030 6.872929 25 C 7.414736 5.641205 5.342668 5.237060 5.562496 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414306 2.665913 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951738 5.671659 37 H 8.625744 6.564936 6.820662 6.312886 7.046769 38 H 10.104150 8.352758 8.556440 8.275302 8.863557 39 H 8.646147 7.296861 6.939007 7.074724 7.214807 40 H 6.869365 5.155169 4.627045 4.613646 4.791239 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091405 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992565 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777556 7.956507 7.074041 8.928448 7.173711 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940739 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885335 6.130766 45 H 2.556636 3.927239 3.540244 8.132815 4.485813 46 H 2.766988 4.796140 4.187584 8.573772 5.083936 47 H 2.690422 4.482099 4.395359 9.435860 5.582049 48 H 3.436362 5.706850 5.403190 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605298 9.359046 8.136740 7.052744 28 C 10.081360 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439311 11.457321 10.361686 9.131651 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949483 8.401459 8.133989 7.370538 6.859983 33 H 9.105768 10.072958 10.137840 9.239496 8.180896 34 H 5.103122 5.998756 5.846268 4.729829 3.535634 35 H 6.804420 8.074363 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275709 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662784 7.388713 6.406043 42 H 11.923794 12.919524 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095251 8.253988 8.567306 7.791125 6.554757 45 H 5.426156 6.526787 6.825712 6.107315 4.917485 46 H 6.440692 7.428281 7.307517 6.150606 4.920032 47 H 6.779499 7.936291 8.091804 7.127111 5.814752 48 H 7.831952 8.934988 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197630 7.207252 33 H 3.174614 3.708386 4.122270 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340704 9.143850 10.514474 11.166422 10.527520 38 H 10.055659 10.629288 12.014874 12.850659 12.390296 39 H 8.144549 8.173856 9.455357 10.592943 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041100 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761244 8.544440 5.215891 5.207856 37 H 9.150443 8.404844 9.278449 5.631466 6.818163 38 H 11.044716 9.156544 10.911015 7.022238 8.942658 39 H 9.441077 7.424486 9.518374 5.019109 8.084068 40 H 7.126764 6.495598 7.597885 2.752076 5.630500 41 H 3.369655 5.280515 4.270775 3.172618 4.523839 42 H 3.390749 7.978804 4.877117 6.933497 6.066687 43 H 2.136509 7.995337 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426933 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302935 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085847 7.324223 5.425739 42 H 11.096140 12.249470 13.922001 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030578 7.107207 9.061263 8.306255 6.113485 45 H 4.832613 5.528751 7.345064 6.678528 4.606693 46 H 5.807059 6.876305 8.453198 6.377303 4.041494 47 H 5.372209 6.965019 8.864998 7.545786 5.158442 48 H 6.702997 8.111931 9.924022 8.087202 5.702651 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557341 5.128180 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659078230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3362 934. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000056 0.000000709 0.000000375 2 9 0.000000335 0.000001104 0.000000671 3 9 -0.000000447 0.000000329 -0.000000124 4 8 -0.000000130 -0.000000068 -0.000000100 5 7 0.000000671 -0.000000353 0.000000439 6 7 0.000000645 -0.000000469 0.000000142 7 7 0.000001268 -0.000000548 0.000000464 8 7 -0.000000159 0.000000074 -0.000000152 9 7 -0.000000431 -0.000002052 -0.000001171 10 6 0.000000960 -0.000000722 0.000000119 11 6 0.000000854 -0.000000143 0.000000548 12 6 0.000000564 0.000000236 0.000000352 13 6 -0.000000008 0.000000308 0.000000188 14 6 -0.000000165 0.000000648 0.000000181 15 6 -0.000000683 0.000000840 -0.000000015 16 6 -0.000000176 0.000000440 0.000000148 17 6 -0.000000084 0.000000289 0.000000111 18 6 -0.000000154 -0.000000029 -0.000000098 19 6 -0.000000333 -0.000001726 -0.000000945 20 6 -0.000000170 -0.000000482 -0.000000352 21 6 -0.000000063 -0.000000650 -0.000000289 22 6 -0.000000139 -0.000001040 -0.000000504 23 6 -0.000000257 -0.000001332 -0.000000741 24 6 -0.000000447 -0.000001134 -0.000000779 25 6 -0.000000415 -0.000000699 -0.000000587 26 6 -0.000000022 0.000000527 0.000000194 27 6 -0.000000210 0.000000325 0.000000024 28 6 -0.000000288 0.000000547 0.000000048 29 6 -0.000000101 0.000000893 0.000000330 30 6 0.000000072 0.000001090 0.000000566 31 6 0.000000088 0.000000925 0.000000443 32 1 0.000001006 -0.000001151 0.000000087 33 1 0.000000893 0.000000226 0.000000575 34 1 -0.000000177 -0.000000130 -0.000000159 35 1 -0.000000022 0.000000956 0.000000394 36 1 0.000000014 0.000000294 0.000000125 37 1 0.000000140 -0.000000475 -0.000000118 38 1 0.000000019 -0.000001181 -0.000000492 39 1 -0.000000608 -0.000001329 -0.000000960 40 1 -0.000000506 -0.000000608 -0.000000561 41 1 -0.000000346 0.000000046 -0.000000170 42 1 -0.000000160 0.000001041 0.000000364 43 1 0.000000199 0.000001393 0.000000728 44 1 0.000000651 0.000000467 0.000000607 45 1 0.000000538 0.000000048 0.000000317 46 1 -0.000000791 0.000000538 -0.000000229 47 1 -0.000000790 0.000001041 -0.000000014 48 1 -0.000000693 0.000000988 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000028 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= 6.68D-11 DEPred=-7.53D-12 R=-8.88D+00 Trust test=-8.88D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.44214553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.185771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699242 2 9 0 -1.993319 10.817167 2.790036 3 9 0 2.391333 9.345240 -0.041477 4 8 0 1.083780 8.428250 4.480558 5 7 0 1.110903 11.214542 5.090712 6 7 0 2.125526 10.941217 5.939060 7 7 0 2.681281 12.651149 4.565566 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199793 11.972321 10 6 0 3.039742 11.827498 5.584275 11 6 0 1.459767 12.231653 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369746 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681843 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362891 10.063664 22 6 0 0.820029 5.787040 10.912855 23 6 0 2.016334 5.273700 10.389926 24 6 0 2.265921 5.345689 9.012286 25 6 0 1.325496 5.920947 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997286 11.884482 6.084740 33 1 0 0.801800 12.632162 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070018 8.960871 37 1 0 -1.020672 6.776275 10.485667 38 1 0 0.630844 5.739763 11.979822 39 1 0 3.190881 4.948675 8.607843 40 1 0 1.514000 5.969808 7.105385 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087868 4.836171 45 1 0 -0.251745 10.115178 6.146550 46 1 0 -0.490044 6.497025 3.635560 47 1 0 -2.265124 6.519465 3.637550 48 1 0 -1.371475 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852445 0.000000 6 N 5.938701 5.186195 6.195531 3.086659 1.350503 7 N 7.633026 5.326151 5.677846 4.515762 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699489 13.141440 9.011226 10.179110 10 C 7.218945 5.844676 6.183131 4.074170 2.083204 11 C 6.596123 4.018626 5.280932 3.827116 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179390 20 C 3.982864 7.642704 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054132 22 C 6.073827 9.959784 11.624421 6.958448 7.964906 23 C 6.764675 10.225736 11.204116 6.763244 8.012183 24 C 6.297186 9.316362 9.898624 5.606799 7.152359 25 C 4.981853 7.997027 8.962258 4.468929 6.128799 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919652 6.823295 4.796608 3.125399 33 H 6.777013 3.412369 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746290 11.360550 6.574121 7.303928 38 H 6.770109 10.822128 12.673216 7.979478 8.812690 39 H 7.122449 9.755102 9.735491 5.794981 7.480481 40 H 4.926403 7.377019 7.952414 3.621981 5.632817 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150764 2.316429 6.159329 3.361936 2.072205 45 H 3.497297 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194516 11.289937 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975814 0.000000 11 C 2.203544 1.322387 5.676592 11.356842 2.087248 12 C 2.434926 3.603325 3.376463 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364936 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038614 8.044450 2.306737 7.760532 7.354307 18 C 5.252826 7.378638 1.378670 6.862467 6.560367 19 C 8.261212 10.413672 6.486658 1.163213 9.127023 20 C 5.643477 7.883082 2.462904 5.393122 6.869676 21 C 6.555424 8.807142 3.732661 4.832392 7.736366 22 C 7.280694 9.532488 4.877858 3.510305 8.355119 23 C 7.207141 9.422955 5.089863 2.592214 8.191087 24 C 6.385481 8.562452 4.252120 3.510837 7.373188 25 C 5.552381 7.754981 2.871219 4.833496 6.672481 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483276 5.080318 6.531367 12.821912 5.635122 29 C 6.175888 5.530414 7.208054 13.915185 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370654 9.683564 1.081944 33 H 3.232408 2.149318 6.169879 12.299697 3.147119 34 H 3.262191 5.057382 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908762 8.932598 3.350793 7.717427 8.207881 37 H 6.922207 9.125032 4.073556 5.635898 8.125605 38 H 8.110488 10.341313 5.835951 3.493214 9.152395 39 H 6.645897 8.713656 4.891959 3.494514 7.515518 40 H 5.142878 7.242482 2.525493 5.647371 6.241330 41 H 4.189014 4.576920 4.923686 10.699238 4.595902 42 H 7.123773 6.257280 8.281066 14.916149 7.131737 43 H 6.713189 6.094335 7.452677 14.704719 6.975833 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985375 2.990122 9.638215 6.683623 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086693 6.954838 4.179219 11.326924 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387802 4.270113 3.670762 4.346681 19 C 10.394366 8.972014 8.927985 8.919926 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386926 6.411908 6.528315 6.146297 6.769051 22 C 9.269075 7.492018 7.594897 7.344595 7.885183 23 C 9.275475 7.683387 7.628970 7.543356 7.934262 24 C 8.393194 6.839676 6.597865 6.599029 6.872937 25 C 7.414699 5.641186 5.342656 5.237058 5.562505 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877008 4.951738 5.671655 37 H 8.625780 6.564966 6.820680 6.312892 7.046765 38 H 10.104171 8.352778 8.556451 8.275306 8.863555 39 H 8.646088 7.296832 6.938989 7.074720 7.214819 40 H 6.869306 5.155135 4.627023 4.613642 4.791253 41 H 4.047375 3.828738 2.726233 3.862668 3.817595 42 H 5.547986 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777550 7.956501 7.074028 8.928410 7.173691 33 H 5.731542 7.623350 7.225605 11.307119 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408617 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787497 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008904 9.885334 6.130770 45 H 2.556636 3.927246 3.540248 8.132812 4.485815 46 H 2.766988 4.796138 4.187585 8.573780 5.083940 47 H 2.690421 4.482094 4.395358 9.435867 5.582051 48 H 3.436362 5.706847 5.403191 10.241513 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922391 6.712240 27 C 8.698119 9.605304 9.359043 8.136729 7.052732 28 C 10.081368 10.988523 10.717451 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131641 31 C 8.978979 10.109975 10.189789 9.146829 7.884956 32 H 7.949487 8.401455 8.133956 7.370479 6.859929 33 H 9.105786 10.072968 10.137827 9.239461 8.180864 34 H 5.103129 5.998762 5.846267 4.729818 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388701 6.406030 42 H 11.923801 12.919531 12.745441 11.534537 10.415735 43 H 11.065139 12.224327 12.325074 11.274981 10.012228 44 H 7.095271 8.254003 8.567306 7.791111 6.554743 45 H 5.426174 6.526801 6.825711 6.107300 4.917467 46 H 6.440691 7.428283 7.307524 6.150618 4.920044 47 H 6.779493 7.936288 8.091810 7.127124 5.814766 48 H 7.831952 8.934990 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207267 33 H 3.174602 3.708365 4.122249 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340721 9.143865 10.514489 11.166438 10.527537 38 H 10.055670 10.629299 12.014885 12.850670 12.390307 39 H 8.144531 8.173837 9.455338 10.592925 10.578242 40 H 5.893346 6.117179 7.455030 8.467686 8.313690 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653412 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761238 8.544455 5.215892 5.207856 37 H 9.150460 8.404870 9.278488 5.631480 6.818169 38 H 11.044727 9.156555 10.911038 7.022247 8.942662 39 H 9.441061 7.424402 9.518320 5.019091 8.084063 40 H 7.126746 6.495521 7.597832 2.752049 5.630495 41 H 3.369655 5.280524 4.270751 3.172618 4.523839 42 H 3.390749 7.978823 4.877103 6.933498 6.066688 43 H 2.136509 7.995353 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085857 7.324203 5.425716 42 H 11.096141 12.249486 13.922012 11.567485 9.485514 43 H 9.734762 11.177395 13.144230 11.543556 9.235677 44 H 6.030592 7.107241 9.061285 8.306230 6.113457 45 H 4.832620 5.528785 7.345086 6.678502 4.606660 46 H 5.807056 6.876300 8.453197 6.377319 4.041513 47 H 5.372202 6.965006 8.864991 7.545805 5.158466 48 H 6.702993 8.111929 9.924022 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661470484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3398. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3619 3373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3398. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3054 2486. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000056 0.000000750 0.000000288 2 9 0.000000297 0.000001110 0.000000680 3 9 -0.000000465 0.000000339 -0.000000118 4 8 -0.000000157 -0.000000037 -0.000000119 5 7 0.000000724 -0.000000049 0.000000306 6 7 0.000000837 -0.000000695 0.000000197 7 7 0.000000939 -0.000000531 0.000000422 8 7 -0.000000237 0.000000058 -0.000000047 9 7 -0.000000447 -0.000002037 -0.000001184 10 6 0.000000962 -0.000000773 0.000000226 11 6 0.000000958 -0.000000085 0.000000408 12 6 0.000000439 0.000000150 0.000000398 13 6 0.000000052 0.000000326 0.000000134 14 6 -0.000000209 0.000000681 0.000000187 15 6 -0.000000623 0.000000800 -0.000000026 16 6 -0.000000059 0.000000458 0.000000102 17 6 0.000000008 0.000000276 0.000000113 18 6 -0.000000120 -0.000000058 -0.000000097 19 6 -0.000000160 -0.000001860 -0.000000788 20 6 -0.000000196 -0.000000487 -0.000000268 21 6 -0.000000038 -0.000000611 -0.000000381 22 6 -0.000000189 -0.000000993 -0.000000482 23 6 -0.000000416 -0.000001235 -0.000000824 24 6 -0.000000446 -0.000001141 -0.000000923 25 6 -0.000000442 -0.000000738 -0.000000551 26 6 -0.000000031 0.000000539 0.000000243 27 6 -0.000000226 0.000000353 0.000000010 28 6 -0.000000245 0.000000508 0.000000106 29 6 -0.000000139 0.000000914 0.000000329 30 6 0.000000088 0.000001101 0.000000493 31 6 0.000000154 0.000000895 0.000000502 32 1 0.000001036 -0.000001148 0.000000107 33 1 0.000000929 0.000000168 0.000000655 34 1 -0.000000169 -0.000000146 -0.000000163 35 1 -0.000000049 0.000000930 0.000000396 36 1 0.000000047 0.000000285 0.000000148 37 1 0.000000151 -0.000000434 -0.000000121 38 1 0.000000053 -0.000001167 -0.000000477 39 1 -0.000000607 -0.000001371 -0.000000944 40 1 -0.000000530 -0.000000624 -0.000000574 41 1 -0.000000330 0.000000044 -0.000000188 42 1 -0.000000160 0.000001038 0.000000366 43 1 0.000000195 0.000001390 0.000000734 44 1 0.000000651 0.000000466 0.000000566 45 1 0.000000539 0.000000053 0.000000363 46 1 -0.000000815 0.000000537 -0.000000240 47 1 -0.000000805 0.000001047 -0.000000003 48 1 -0.000000695 0.000001001 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000037 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 9.09D-13 DEPred=-6.19D-12 R=-1.47D-01 Trust test=-1.47D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.87453849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 0.00000 0.00000 -0.00000 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0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.274410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979476 6.699242 2 9 0 -1.993319 10.817160 2.790034 3 9 0 2.391344 9.345253 -0.041470 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110893 11.214548 5.090711 6 7 0 2.125526 10.941223 5.939047 7 7 0 2.681252 12.651179 4.565570 8 7 0 -0.489325 7.380096 6.492305 9 7 0 3.766274 4.199772 11.972319 10 6 0 3.039730 11.827518 5.584266 11 6 0 1.459740 12.231673 4.281616 12 6 0 -0.109702 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344508 4.379675 15 6 0 -1.369733 7.119383 3.455920 16 6 0 -1.475304 7.895674 5.810240 17 6 0 -2.183643 7.277668 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681827 11.262191 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110556 6.362931 10.063669 22 6 0 0.820047 5.787076 10.912860 23 6 0 2.016329 5.273688 10.389925 24 6 0 2.265897 5.345636 9.012279 25 6 0 1.325475 5.920899 8.171938 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188364 9.284807 1.974633 28 6 0 1.303033 9.709463 0.659615 29 6 0 0.339180 10.493158 0.044168 30 6 0 -0.779363 10.860556 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997278 11.884506 6.084724 33 1 0 0.801763 12.632185 3.523107 34 1 0 0.898483 7.980575 5.330079 35 1 0 -2.210874 8.979432 4.143982 36 1 0 -2.733837 7.070029 8.960875 37 1 0 -1.020633 6.776354 10.485675 38 1 0 0.630878 5.739832 11.979831 39 1 0 3.190840 4.948585 8.607832 40 1 0 1.513962 5.969728 7.105374 41 1 0 1.960998 8.672041 2.421740 42 1 0 0.462302 10.806142 -0.986510 43 1 0 -1.565889 11.471802 0.357050 44 1 0 -0.941713 11.087859 4.836175 45 1 0 -0.251744 10.115173 6.146552 46 1 0 -0.490031 6.497019 3.635562 47 1 0 -2.265111 6.519455 3.637546 48 1 0 -1.371459 7.427369 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927418 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447004 3.884220 5.610090 2.852450 0.000000 6 N 5.938699 5.186189 6.195512 3.086655 1.350503 7 N 7.633014 5.326140 5.677853 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141444 9.011229 10.179128 10 C 7.218940 5.844667 6.183118 4.074175 2.083204 11 C 6.596107 4.018617 5.280946 3.827132 1.345686 12 C 4.088687 3.015389 5.833710 2.422629 1.446312 13 C 4.036799 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715547 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346394 9.526117 4.977102 5.927550 18 C 2.543225 6.358967 8.775470 4.072176 5.347670 19 C 8.188862 11.582970 12.242066 7.976607 9.179407 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699271 8.734455 10.829016 6.071499 7.054107 22 C 6.073827 9.959772 11.624412 6.958437 7.964889 23 C 6.764674 10.225737 11.204119 6.763246 8.012196 24 C 6.297183 9.316374 9.898639 5.606816 7.152402 25 C 4.981850 7.997040 8.962274 4.468948 6.128843 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683674 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006674 6.919643 6.823275 4.796611 3.125399 33 H 6.776992 3.412359 5.102637 4.320799 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231553 3.357359 4.114143 36 H 2.448619 7.257316 10.605958 6.040879 6.851070 37 H 4.423459 8.746263 11.360529 6.574096 7.303876 38 H 6.770111 10.822109 12.673200 7.979461 8.812656 39 H 7.122446 9.755124 9.735518 5.795009 7.480548 40 H 4.926398 7.377044 7.952443 3.622021 5.632891 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374183 2.555516 4.510069 5.769515 5.444161 44 H 4.150745 2.316429 6.159331 3.361936 2.072204 45 H 3.497286 3.846048 6.772763 2.721189 2.044555 46 H 4.208520 4.651710 5.471318 2.630698 5.189941 47 H 3.463547 4.388896 6.572889 3.945792 5.962633 48 H 4.611352 3.467521 4.882062 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445865 0.000000 9 N 9.194541 11.289972 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975851 0.000000 11 C 2.203544 1.322386 5.676601 11.356868 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297985 4.422660 2.970481 10.011693 4.295825 14 C 4.612092 5.903669 2.477580 10.051326 5.733610 15 C 5.743624 6.945687 3.172179 10.364929 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038615 8.044443 2.306737 7.760531 7.354307 18 C 5.252834 7.378643 1.378670 6.862467 6.560376 19 C 8.261236 10.413705 6.486658 1.163213 9.127057 20 C 5.643489 7.883095 2.462904 5.393121 6.869693 21 C 6.555405 8.807119 3.732657 4.832393 7.736347 22 C 7.280682 9.532475 4.877855 3.510305 8.355109 23 C 7.207162 9.422982 5.089862 2.592215 8.191117 24 C 6.385535 8.562517 4.252122 3.510837 7.373255 25 C 5.552435 7.755042 2.871223 4.833496 6.672545 26 C 4.023511 4.382585 4.427012 11.345340 4.659428 27 C 4.397564 4.502680 5.181884 11.508994 4.787733 28 C 5.483259 5.080321 6.531368 12.821916 5.635109 29 C 6.175872 5.530410 7.208054 13.915189 6.306042 30 C 5.916241 5.428594 6.690524 13.790192 6.208603 31 C 4.909029 4.873724 5.365996 12.571949 5.434530 32 H 2.101061 2.151171 6.370670 9.683608 1.081944 33 H 3.232408 2.149318 6.169885 12.299719 3.147119 34 H 3.262195 5.057399 1.907185 8.163213 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144498 36 H 6.908762 8.932588 3.350793 7.717423 8.207878 37 H 6.922158 9.124974 4.073548 5.635899 8.125553 38 H 8.110458 10.341277 5.835947 3.493214 9.152363 39 H 6.645978 8.713754 4.891964 3.494513 7.515617 40 H 5.142965 7.242579 2.525500 5.647372 6.241429 41 H 4.188998 4.576932 4.923688 10.699242 4.595897 42 H 7.123756 6.257275 8.281066 14.916153 7.131721 43 H 6.713177 6.094323 7.452677 14.704722 6.975818 44 H 3.262788 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187277 2.767063 9.223665 3.752611 46 H 5.647843 6.985387 2.990117 9.638205 6.683627 47 H 6.642788 7.932576 3.470413 10.546421 7.752843 48 H 6.086686 6.954842 4.179216 11.326916 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969527 2.522577 1.504342 2.481249 17 C 7.214537 4.789560 4.817711 3.915581 4.672537 18 C 6.681095 4.387797 4.270111 3.670762 4.346680 19 C 10.394389 8.972019 8.927988 8.919925 9.263358 20 C 7.400320 5.369017 5.282776 4.933532 5.478277 21 C 8.386900 6.411882 6.528300 6.146293 6.769054 22 C 9.269058 7.491999 7.594886 7.344591 7.885184 23 C 9.275493 7.683390 7.628971 7.543354 7.934256 24 C 8.393245 6.839701 6.597880 6.599031 6.872926 25 C 7.414748 5.641213 5.342673 5.237061 5.562493 26 C 3.319254 2.518465 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132222 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601528 4.874303 5.925445 34 H 4.414309 2.665914 1.923667 2.470372 3.065767 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131674 5.747476 5.877003 4.951739 5.671661 37 H 8.625723 6.564919 6.820653 6.312883 7.046771 38 H 10.104134 8.352746 8.556433 8.275300 8.863559 39 H 8.646168 7.296873 6.939015 7.074726 7.214803 40 H 6.869389 5.155185 4.627056 4.613648 4.791233 41 H 4.047392 3.828738 2.726234 3.862669 3.817597 42 H 5.547989 6.138419 5.438442 6.176502 6.056710 43 H 5.013387 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722657 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944581 3.764671 2.452417 2.425327 25 C 4.161936 3.764116 2.486912 3.718368 1.402650 26 C 3.865291 6.247904 5.756126 10.290410 6.763000 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224457 7.967935 12.730875 9.097428 31 C 4.534345 6.862826 6.616149 11.491683 7.770010 32 H 6.777557 7.956505 7.074041 8.928452 7.173712 33 H 5.731540 7.623333 7.225601 11.307138 8.092889 34 H 2.423350 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829005 2.741440 2.729871 4.583051 2.163400 38 H 6.866405 5.069149 4.648093 2.675482 3.408060 39 H 6.187467 5.883544 4.634031 2.675958 3.408617 40 H 3.784489 4.035276 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616585 43 H 6.521823 8.787493 8.671941 13.627234 9.876278 44 H 3.379877 5.139677 5.008894 9.885336 6.130764 45 H 2.556635 3.927235 3.540242 8.132815 4.485811 46 H 2.766988 4.796142 4.187584 8.573771 5.083936 47 H 2.690423 4.482102 4.395360 9.435860 5.582050 48 H 3.436362 5.706851 5.403191 10.241506 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036383 9.077333 9.031114 7.922405 6.712256 27 C 8.698106 9.605294 9.359046 8.136744 7.052748 28 C 10.081356 10.988513 10.717454 9.472966 8.413603 29 C 10.846725 11.853561 11.708560 10.518376 9.377578 30 C 10.332314 11.439307 11.457320 10.361690 9.131655 31 C 8.978965 10.109963 10.189790 9.146842 7.884969 32 H 7.949471 8.401449 8.133992 7.370555 6.859999 33 H 9.105757 10.072948 10.137841 9.239507 8.180908 34 H 5.103117 5.998752 5.846268 4.729833 3.535639 35 H 6.804418 8.074362 8.403189 7.546275 6.171289 36 H 2.932191 4.252799 5.275708 5.288999 4.291961 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247570 9.040128 8.662784 7.388717 6.406048 42 H 11.923789 12.919521 12.745443 11.534551 10.415749 43 H 11.065125 12.224316 12.325075 11.274994 10.012241 44 H 7.095242 8.253981 8.567306 7.791132 6.554764 45 H 5.426145 6.526779 6.825712 6.107322 4.917493 46 H 6.440694 7.428283 7.307516 6.150602 4.920028 47 H 6.779503 7.936294 8.091803 7.127106 5.814747 48 H 7.831953 8.934989 8.934999 7.822198 6.539984 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627563 5.616162 6.435959 7.197627 7.207250 33 H 3.174618 3.708392 4.122276 4.110041 3.623816 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044026 5.002129 5.059903 4.106816 36 H 7.302179 8.312429 9.600721 10.033389 9.220716 37 H 8.340695 9.143841 10.514466 11.166413 10.527512 38 H 10.055653 10.629282 12.014868 12.850652 12.390289 39 H 8.144557 8.173864 9.455365 10.592950 10.578266 40 H 5.893376 6.117210 7.455059 8.467713 8.313715 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463043 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653417 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041101 4.991190 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761241 8.544434 5.215891 5.207856 37 H 9.150434 8.404821 9.278428 5.631458 6.818159 38 H 11.044709 9.156525 10.911000 7.022232 8.942656 39 H 9.441084 7.424514 9.518393 5.019116 8.084070 40 H 7.126772 6.495627 7.597907 2.752088 5.630503 41 H 3.369655 5.280513 4.270782 3.172618 4.523839 42 H 3.390749 7.978801 4.877122 6.933497 6.066687 43 H 2.136509 7.995335 4.120216 6.556890 4.579166 44 H 2.813194 5.156272 2.673723 3.644924 2.556436 45 H 4.109457 4.603101 3.785193 2.558546 3.022976 46 H 4.246883 7.426933 6.270696 2.645807 3.063032 47 H 4.426062 8.601741 6.839903 3.873998 2.512151 48 H 3.062205 7.887408 5.749568 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312213 0.000000 38 H 4.712200 2.456496 0.000000 39 H 6.302932 4.960195 4.306954 0.000000 40 H 4.764173 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804022 10.085841 7.324232 5.425750 42 H 11.096140 12.249462 13.921995 11.567510 9.485540 43 H 9.734758 11.177369 13.144212 11.543579 9.235701 44 H 6.030574 7.107190 9.061251 8.306267 6.113499 45 H 4.832608 5.528733 7.345051 6.678541 4.606709 46 H 5.807061 6.876308 8.453201 6.377297 4.041487 47 H 5.372212 6.965026 8.865004 7.545778 5.158432 48 H 6.702999 8.111932 9.924024 8.087199 5.702647 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658852283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000020 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3125 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2257 201. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000060 0.000000714 0.000000371 2 9 0.000000345 0.000001101 0.000000666 3 9 -0.000000443 0.000000325 -0.000000125 4 8 -0.000000147 -0.000000061 -0.000000099 5 7 0.000000794 -0.000000265 0.000000418 6 7 0.000000594 -0.000000484 0.000000167 7 7 0.000001188 -0.000000501 0.000000346 8 7 -0.000000134 0.000000048 -0.000000089 9 7 -0.000000388 -0.000002084 -0.000001130 10 6 0.000000950 -0.000000817 0.000000196 11 6 0.000000770 -0.000000166 0.000000532 12 6 0.000000595 0.000000254 0.000000340 13 6 0.000000005 0.000000297 0.000000200 14 6 -0.000000154 0.000000618 0.000000159 15 6 -0.000000696 0.000000850 -0.000000017 16 6 -0.000000250 0.000000468 0.000000146 17 6 -0.000000041 0.000000295 0.000000088 18 6 -0.000000128 -0.000000039 -0.000000103 19 6 -0.000000493 -0.000001620 -0.000001091 20 6 -0.000000183 -0.000000463 -0.000000404 21 6 -0.000000023 -0.000000676 -0.000000258 22 6 -0.000000057 -0.000001077 -0.000000528 23 6 -0.000000231 -0.000001346 -0.000000733 24 6 -0.000000461 -0.000001138 -0.000000671 25 6 -0.000000395 -0.000000710 -0.000000551 26 6 -0.000000005 0.000000518 0.000000185 27 6 -0.000000218 0.000000320 0.000000040 28 6 -0.000000296 0.000000557 0.000000034 29 6 -0.000000090 0.000000885 0.000000328 30 6 0.000000060 0.000001091 0.000000589 31 6 0.000000075 0.000000931 0.000000430 32 1 0.000001048 -0.000001146 0.000000108 33 1 0.000000938 0.000000217 0.000000614 34 1 -0.000000176 -0.000000124 -0.000000167 35 1 -0.000000018 0.000000963 0.000000398 36 1 -0.000000011 0.000000290 0.000000134 37 1 0.000000122 -0.000000482 -0.000000112 38 1 0.000000011 -0.000001183 -0.000000520 39 1 -0.000000628 -0.000001312 -0.000000959 40 1 -0.000000497 -0.000000607 -0.000000565 41 1 -0.000000354 0.000000047 -0.000000166 42 1 -0.000000160 0.000001043 0.000000363 43 1 0.000000200 0.000001394 0.000000725 44 1 0.000000651 0.000000459 0.000000626 45 1 0.000000534 0.000000052 0.000000310 46 1 -0.000000786 0.000000540 -0.000000226 47 1 -0.000000786 0.000001038 -0.000000016 48 1 -0.000000693 0.000000983 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000035 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= -3.73D-11 DEPred=-1.27D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.78828988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.259317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699242 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391333 9.345241 -0.041476 4 8 0 1.083780 8.428251 4.480558 5 7 0 1.110903 11.214542 5.090712 6 7 0 2.125525 10.941218 5.939059 7 7 0 2.681281 12.651150 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199792 11.972321 10 6 0 3.039742 11.827498 5.584274 11 6 0 1.459766 12.231653 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030403 7.772166 19 6 0 2.981167 4.681843 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362891 10.063664 22 6 0 0.820029 5.787040 10.912855 23 6 0 2.016334 5.273699 10.389926 24 6 0 2.265921 5.345689 9.012286 25 6 0 1.325496 5.920947 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997286 11.884482 6.084740 33 1 0 0.801800 12.632162 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070019 8.960872 37 1 0 -1.020672 6.776275 10.485667 38 1 0 0.630844 5.739763 11.979822 39 1 0 3.190881 4.948674 8.607843 40 1 0 1.513999 5.969807 7.105385 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087868 4.836171 45 1 0 -0.251745 10.115178 6.146550 46 1 0 -0.490044 6.497025 3.635560 47 1 0 -2.265123 6.519464 3.637551 48 1 0 -1.371475 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852445 0.000000 6 N 5.938701 5.186195 6.195531 3.086659 1.350503 7 N 7.633025 5.326151 5.677846 4.515762 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699490 13.141440 9.011226 10.179111 10 C 7.218945 5.844676 6.183131 4.074170 2.083204 11 C 6.596122 4.018626 5.280932 3.827116 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714636 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179391 20 C 3.982864 7.642704 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054132 22 C 6.073827 9.959784 11.624421 6.958448 7.964906 23 C 6.764675 10.225736 11.204116 6.763244 8.012183 24 C 6.297186 9.316362 9.898624 5.606800 7.152360 25 C 4.981853 7.997027 8.962258 4.468929 6.128800 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919652 6.823295 4.796608 3.125399 33 H 6.777013 3.412369 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746290 11.360550 6.574121 7.303928 38 H 6.770109 10.822128 12.673216 7.979478 8.812690 39 H 7.122449 9.755102 9.735491 5.794981 7.480482 40 H 4.926403 7.377020 7.952414 3.621981 5.632818 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150763 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208514 4.651707 5.471313 2.630699 5.189939 47 H 3.463535 4.388896 6.572886 3.945792 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194517 11.289938 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975815 0.000000 11 C 2.203544 1.322387 5.676593 11.356843 2.087248 12 C 2.434925 3.603324 3.376463 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364936 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038614 8.044449 2.306737 7.760532 7.354307 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261213 10.413673 6.486658 1.163213 9.127024 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555424 8.807142 3.732661 4.832392 7.736367 22 C 7.280694 9.532488 4.877858 3.510305 8.355120 23 C 7.207142 9.422956 5.089863 2.592214 8.191088 24 C 6.385482 8.562453 4.252120 3.510837 7.373189 25 C 5.552381 7.754982 2.871219 4.833496 6.672482 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397580 4.502674 5.181883 11.508990 4.787742 28 C 5.483276 5.080318 6.531367 12.821912 5.635122 29 C 6.175888 5.530413 7.208054 13.915185 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208617 31 C 4.909040 4.873730 5.365996 12.571947 5.434541 32 H 2.101061 2.151171 6.370654 9.683565 1.081944 33 H 3.232408 2.149318 6.169879 12.299698 3.147119 34 H 3.262191 5.057382 1.907183 8.163211 4.410036 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908762 8.932598 3.350793 7.717427 8.207880 37 H 6.922206 9.125032 4.073556 5.635898 8.125605 38 H 8.110488 10.341313 5.835951 3.493214 9.152395 39 H 6.645898 8.713657 4.891960 3.494514 7.515519 40 H 5.142879 7.242484 2.525493 5.647371 6.241331 41 H 4.189014 4.576919 4.923686 10.699238 4.595902 42 H 7.123773 6.257280 8.281066 14.916150 7.131736 43 H 6.713189 6.094335 7.452678 14.704720 6.975833 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985375 2.990122 9.638214 6.683623 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086693 6.954838 4.179219 11.326924 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214548 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387802 4.270113 3.670762 4.346681 19 C 10.394367 8.972015 8.927985 8.919926 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386926 6.411908 6.528315 6.146297 6.769051 22 C 9.269075 7.492018 7.594897 7.344595 7.885183 23 C 9.275476 7.683388 7.628970 7.543355 7.934262 24 C 8.393195 6.839677 6.597866 6.599029 6.872937 25 C 7.414699 5.641187 5.342656 5.237058 5.562504 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131688 5.747488 5.877007 4.951738 5.671655 37 H 8.625780 6.564966 6.820680 6.312892 7.046765 38 H 10.104171 8.352778 8.556451 8.275306 8.863555 39 H 8.646089 7.296832 6.938990 7.074721 7.214818 40 H 6.869307 5.155135 4.627023 4.613642 4.791253 41 H 4.047375 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056708 43 H 5.013394 5.081065 4.701136 5.099707 5.346495 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862830 6.616152 11.491681 7.770011 32 H 6.777550 7.956500 7.074028 8.928411 7.173691 33 H 5.731542 7.623349 7.225605 11.307120 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787497 8.671944 13.627232 9.876279 44 H 3.379885 5.139693 5.008904 9.885334 6.130770 45 H 2.556636 3.927246 3.540248 8.132813 4.485815 46 H 2.766988 4.796138 4.187585 8.573780 5.083939 47 H 2.690421 4.482094 4.395358 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077344 9.031112 7.922391 6.712241 27 C 8.698119 9.605304 9.359044 8.136729 7.052732 28 C 10.081368 10.988523 10.717452 9.472952 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131641 31 C 8.978979 10.109975 10.189790 9.146829 7.884956 32 H 7.949487 8.401455 8.133956 7.370480 6.859930 33 H 9.105786 10.072968 10.137827 9.239461 8.180864 34 H 5.103129 5.998762 5.846267 4.729819 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388701 6.406030 42 H 11.923801 12.919531 12.745441 11.534537 10.415736 43 H 11.065139 12.224328 12.325074 11.274981 10.012229 44 H 7.095270 8.254003 8.567306 7.791112 6.554743 45 H 5.426174 6.526801 6.825711 6.107300 4.917467 46 H 6.440691 7.428282 7.307524 6.150617 4.920043 47 H 6.779492 7.936287 8.091809 7.127123 5.814765 48 H 7.831952 8.934990 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207267 33 H 3.174602 3.708366 4.122249 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312430 9.600722 10.033391 9.220720 37 H 8.340721 9.143865 10.514489 11.166438 10.527537 38 H 10.055670 10.629299 12.014885 12.850670 12.390307 39 H 8.144532 8.173838 9.455339 10.592925 10.578243 40 H 5.893346 6.117179 7.455031 8.467686 8.313690 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995764 4.060096 45 H 3.463044 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653412 4.731922 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835413 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761238 8.544455 5.215892 5.207856 37 H 9.150460 8.404870 9.278488 5.631480 6.818169 38 H 11.044727 9.156555 10.911038 7.022247 8.942662 39 H 9.441061 7.424404 9.518321 5.019092 8.084063 40 H 7.126746 6.495522 7.597833 2.752049 5.630496 41 H 3.369655 5.280523 4.270752 3.172618 4.523839 42 H 3.390749 7.978823 4.877103 6.933497 6.066688 43 H 2.136509 7.995352 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874000 2.512153 48 H 3.062202 7.887413 5.749556 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804044 10.085857 7.324203 5.425716 42 H 11.096141 12.249486 13.922012 11.567486 9.485515 43 H 9.734762 11.177395 13.144230 11.543557 9.235677 44 H 6.030591 7.107241 9.061285 8.306231 6.113457 45 H 4.832620 5.528784 7.345086 6.678503 4.606660 46 H 5.807056 6.876300 8.453197 6.377318 4.041513 47 H 5.372202 6.965006 8.864990 7.545805 5.158465 48 H 6.702993 8.111929 9.924022 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410543 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661503343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000021 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2865 2405. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3137 1508. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000020 0.000000732 0.000000278 2 9 0.000000285 0.000001114 0.000000687 3 9 -0.000000477 0.000000345 -0.000000110 4 8 -0.000000141 -0.000000039 -0.000000128 5 7 0.000000526 -0.000000007 0.000000196 6 7 0.000001030 -0.000000771 0.000000343 7 7 0.000000812 -0.000000641 0.000000481 8 7 -0.000000192 0.000000068 -0.000000125 9 7 -0.000000376 -0.000002079 -0.000001120 10 6 0.000000966 -0.000000657 0.000000127 11 6 0.000001219 0.000000054 0.000000384 12 6 0.000000347 0.000000043 0.000000396 13 6 0.000000056 0.000000325 0.000000128 14 6 -0.000000211 0.000000688 0.000000222 15 6 -0.000000610 0.000000794 -0.000000020 16 6 -0.000000151 0.000000498 0.000000034 17 6 -0.000000036 0.000000287 0.000000102 18 6 -0.000000188 -0.000000076 0.000000020 19 6 -0.000000490 -0.000001662 -0.000001088 20 6 -0.000000189 -0.000000487 -0.000000258 21 6 -0.000000024 -0.000000626 -0.000000297 22 6 0.000000009 -0.000001077 -0.000000552 23 6 -0.000000307 -0.000001300 -0.000000709 24 6 -0.000000462 -0.000001169 -0.000000708 25 6 -0.000000357 -0.000000785 -0.000000547 26 6 -0.000000033 0.000000545 0.000000259 27 6 -0.000000204 0.000000353 -0.000000017 28 6 -0.000000242 0.000000504 0.000000107 29 6 -0.000000140 0.000000911 0.000000337 30 6 0.000000101 0.000001101 0.000000467 31 6 0.000000146 0.000000909 0.000000501 32 1 0.000000992 -0.000001162 0.000000096 33 1 0.000000914 0.000000142 0.000000671 34 1 -0.000000166 -0.000000154 -0.000000149 35 1 -0.000000046 0.000000924 0.000000397 36 1 0.000000064 0.000000284 0.000000150 37 1 0.000000137 -0.000000414 -0.000000133 38 1 0.000000035 -0.000001147 -0.000000519 39 1 -0.000000649 -0.000001352 -0.000000960 40 1 -0.000000545 -0.000000615 -0.000000609 41 1 -0.000000326 0.000000043 -0.000000187 42 1 -0.000000161 0.000001037 0.000000371 43 1 0.000000195 0.000001389 0.000000737 44 1 0.000000649 0.000000487 0.000000552 45 1 0.000000544 0.000000050 0.000000397 46 1 -0.000000820 0.000000536 -0.000000244 47 1 -0.000000805 0.000001050 -0.000000002 48 1 -0.000000696 0.000001006 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000049 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= 2.64D-11 DEPred=-1.26D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.59486232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 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0.01326 D103 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D104 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D105 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D106 3.12949 -0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D108 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D109 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D111 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D112 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D113 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D115 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D116 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D121 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.965993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965474 7.979478 6.699242 2 9 0 -1.993319 10.817158 2.790034 3 9 0 2.391348 9.345256 -0.041468 4 8 0 1.083786 8.428251 4.480561 5 7 0 1.110891 11.214550 5.090710 6 7 0 2.125526 10.941226 5.939043 7 7 0 2.681244 12.651187 4.565570 8 7 0 -0.489325 7.380094 6.492304 9 7 0 3.766271 4.199766 11.972318 10 6 0 3.039727 11.827525 5.584262 11 6 0 1.459733 12.231678 4.281617 12 6 0 -0.109703 10.439037 5.114166 13 6 0 -0.053190 9.196319 4.182570 14 6 0 -1.352521 8.344506 4.379674 15 6 0 -1.369730 7.119381 3.455920 16 6 0 -1.475304 7.895673 5.810240 17 6 0 -2.183642 7.277671 8.054301 18 6 0 -0.864026 7.030403 7.772166 19 6 0 2.981157 4.681821 11.262190 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110551 6.362941 10.063670 22 6 0 0.820051 5.787084 10.912861 23 6 0 2.016328 5.273685 10.389924 24 6 0 2.265891 5.345622 9.012277 25 6 0 1.325469 5.920887 8.171936 26 6 0 0.071832 9.645959 2.730735 27 6 0 1.188366 9.284808 1.974634 28 6 0 1.303035 9.709465 0.659617 29 6 0 0.339182 10.493159 0.044169 30 6 0 -0.779361 10.860556 0.785697 31 6 0 -0.891910 10.436113 2.099971 32 1 0 3.997275 11.884514 6.084718 33 1 0 0.801752 12.632190 3.523111 34 1 0 0.898484 7.980574 5.330079 35 1 0 -2.210873 8.979429 4.143981 36 1 0 -2.733835 7.070033 8.960876 37 1 0 -1.020623 6.776372 10.485677 38 1 0 0.630887 5.739848 11.979834 39 1 0 3.190829 4.948562 8.607829 40 1 0 1.513953 5.969708 7.105371 41 1 0 1.961001 8.672043 2.421741 42 1 0 0.462305 10.806144 -0.986509 43 1 0 -1.565888 11.471801 0.357050 44 1 0 -0.941715 11.087856 4.836176 45 1 0 -0.251743 10.115172 6.146553 46 1 0 -0.490027 6.497018 3.635563 47 1 0 -2.265107 6.519453 3.637545 48 1 0 -1.371455 7.427367 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927415 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795765 0.000000 5 N 5.447001 3.884218 5.610088 2.852451 0.000000 6 N 5.938699 5.186187 6.195507 3.086655 1.350503 7 N 7.633010 5.326136 5.677853 4.515782 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384998 9 N 9.349222 12.699492 13.141444 9.011229 10.179134 10 C 7.218939 5.844664 6.183114 4.074177 2.083204 11 C 6.596103 4.018613 5.280948 3.827136 1.345687 12 C 4.088683 3.015389 5.833710 2.422629 1.446312 13 C 4.036798 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715550 3.808651 5.597495 2.963574 5.059292 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346393 9.526118 4.977101 5.927549 18 C 2.543225 6.358966 8.775470 4.072176 5.347671 19 C 8.188862 11.582970 12.242066 7.976607 9.179412 20 C 3.982864 7.642703 9.471930 4.748865 6.060390 21 C 4.699272 8.734452 10.829013 6.071496 7.054103 22 C 6.073828 9.959770 11.624409 6.958434 7.964886 23 C 6.764673 10.225737 11.204119 6.763246 8.012201 24 C 6.297183 9.316377 9.898642 5.606820 7.152414 25 C 4.981850 7.997043 8.962277 4.468953 6.128855 26 C 5.267963 2.374883 3.627077 2.359820 3.018212 27 C 6.424967 3.624374 2.348508 2.650339 3.666039 28 C 7.595400 4.078187 1.344839 4.035987 4.683673 29 C 7.844064 3.617362 2.352956 4.949732 5.155921 30 C 6.931791 2.343703 3.610226 4.799942 4.715030 31 C 5.611418 1.354431 4.068847 3.688101 3.682621 32 H 8.006674 6.919639 6.823269 4.796613 3.125399 33 H 6.776985 3.412355 5.102644 4.320804 2.136033 34 H 4.099363 4.781272 5.739732 0.977974 3.249772 35 H 2.845819 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257314 10.605958 6.040879 6.851067 37 H 4.423460 8.746257 11.360524 6.574090 7.303864 38 H 6.770111 10.822105 12.673196 7.979457 8.812649 39 H 7.122445 9.755129 9.735524 5.795016 7.480566 40 H 4.926397 7.377049 7.952450 3.622031 5.632910 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877527 4.504718 2.597788 5.994119 6.125362 43 H 7.374182 2.555516 4.510069 5.769515 5.444158 44 H 4.150738 2.316430 6.159333 3.361936 2.072204 45 H 3.497283 3.846049 6.772762 2.721188 2.044555 46 H 4.208522 4.651711 5.471320 2.630698 5.189942 47 H 3.463550 4.388896 6.572889 3.945791 5.962633 48 H 4.611354 3.467522 4.882063 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452551 6.445870 0.000000 9 N 9.194549 11.289983 7.632505 0.000000 10 C 1.321801 1.358184 5.749642 9.975863 0.000000 11 C 2.203544 1.322386 5.676604 11.356875 2.087248 12 C 2.434926 3.603325 3.376465 10.049176 3.473873 13 C 3.297985 4.422661 2.970481 10.011693 4.295826 14 C 4.612093 5.903670 2.477580 10.051326 5.733611 15 C 5.743624 6.945689 3.172178 10.364926 6.792626 16 C 4.717835 6.437469 1.305063 8.894102 5.991329 17 C 6.038616 8.044441 2.306737 7.760530 7.354308 18 C 5.252837 7.378645 1.378670 6.862466 6.560380 19 C 8.261244 10.413715 6.486657 1.163213 9.127068 20 C 5.643495 7.883100 2.462904 5.393120 6.869699 21 C 6.555402 8.807115 3.732657 4.832392 7.736345 22 C 7.280681 9.532474 4.877855 3.510305 8.355109 23 C 7.207170 9.422991 5.089862 2.592214 8.191127 24 C 6.385551 8.562535 4.252123 3.510836 7.373274 25 C 5.552451 7.755059 2.871224 4.833495 6.672563 26 C 4.023508 4.382584 4.427012 11.345340 4.659425 27 C 4.397560 4.502681 5.181884 11.508994 4.787730 28 C 5.483254 5.080320 6.531368 12.821916 5.635105 29 C 6.175867 5.530407 7.208054 13.915189 6.306037 30 C 5.916237 5.428590 6.690524 13.790192 6.208598 31 C 4.909026 4.873721 5.365996 12.571949 5.434527 32 H 2.101061 2.151171 6.370676 9.683623 1.081944 33 H 3.232408 2.149318 6.169887 12.299726 3.147119 34 H 3.262198 5.057404 1.907185 8.163213 4.410052 35 H 5.086772 6.131259 3.322082 10.947799 6.144498 36 H 6.908763 8.932585 3.350793 7.717422 8.207879 37 H 6.922149 9.124962 4.073547 5.635899 8.125543 38 H 8.110452 10.341271 5.835946 3.493214 9.152358 39 H 6.645999 8.713780 4.891965 3.494513 7.515645 40 H 5.142989 7.242604 2.525502 5.647372 6.241456 41 H 4.188995 4.576935 4.923689 10.699242 4.595895 42 H 7.123751 6.257272 8.281067 14.916153 7.131715 43 H 6.713173 6.094318 7.452677 14.704722 6.975813 44 H 3.262788 3.955131 4.085942 10.978864 4.118085 45 H 2.525240 4.187277 2.767064 9.223665 3.752612 46 H 5.647843 6.985389 2.990116 9.638201 6.683629 47 H 6.642789 7.932577 3.470412 10.546417 7.752845 48 H 6.086685 6.954842 4.179215 11.326913 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392956 1.554159 0.000000 14 C 4.798802 2.543843 1.566109 0.000000 15 C 5.901120 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969526 2.522577 1.504342 2.481249 17 C 7.214535 4.789557 4.817710 3.915581 4.672538 18 C 6.681096 4.387796 4.270110 3.670762 4.346680 19 C 10.394396 8.972020 8.927988 8.919924 9.263356 20 C 7.400323 5.369017 5.282775 4.933531 5.478276 21 C 8.386895 6.411876 6.528297 6.146292 6.769054 22 C 9.269055 7.491994 7.594883 7.344590 7.885184 23 C 9.275499 7.683391 7.628972 7.543354 7.934254 24 C 8.393259 6.839707 6.597884 6.599032 6.872922 25 C 7.414762 5.641220 5.342677 5.237061 5.562490 26 C 3.319254 2.518465 1.525002 2.538023 2.997931 27 C 3.752313 3.588020 2.534615 3.622774 3.664306 28 C 4.416447 4.729811 3.809707 4.770107 4.655268 29 C 4.715300 5.090117 4.354551 5.125932 5.093408 30 C 4.372068 4.400201 3.851722 4.424443 4.634115 31 C 3.676120 3.114037 2.564714 3.127943 3.614917 32 H 3.132222 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601530 4.874303 5.925446 34 H 4.414313 2.665914 1.923667 2.470372 3.065766 35 H 4.906058 2.736170 2.168899 1.093365 2.154236 36 H 8.131670 5.747473 5.877002 4.951739 5.671663 37 H 8.625711 6.564908 6.820647 6.312881 7.046773 38 H 10.104127 8.352739 8.556429 8.275299 8.863559 39 H 8.646189 7.296883 6.939021 7.074726 7.214798 40 H 6.869410 5.155197 4.627064 4.613649 4.791228 41 H 4.047396 3.828738 2.726234 3.862669 3.817598 42 H 5.547988 6.138419 5.438442 6.176502 6.056711 43 H 5.013384 5.081065 4.701136 5.099706 5.346497 44 H 2.717134 1.091095 2.189655 2.811250 4.223399 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091410 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882964 4.241237 2.831574 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028531 2.502843 3.717697 1.403233 22 C 5.979259 4.406290 3.774378 2.452348 2.424897 23 C 6.327702 5.206807 4.270264 1.429001 2.800907 24 C 5.545479 4.944580 3.764670 2.452416 2.425327 25 C 4.161937 3.764115 2.486912 3.718367 1.402650 26 C 3.865291 6.247903 5.756125 10.290410 6.763000 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224456 7.967935 12.730875 9.097428 31 C 4.534344 6.862825 6.616149 11.491683 7.770009 32 H 6.777559 7.956507 7.074046 8.928466 7.173719 33 H 5.731539 7.623328 7.225600 11.307144 8.092891 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491718 1.080604 2.216030 6.607627 2.940739 37 H 4.829004 2.741442 2.729871 4.583051 2.163400 38 H 6.866404 5.069150 4.648093 2.675481 3.408060 39 H 6.187468 5.883543 4.634031 2.675957 3.408617 40 H 3.784489 4.035275 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616585 43 H 6.521823 8.787492 8.671941 13.627234 9.876278 44 H 3.379874 5.139672 5.008892 9.885336 6.130762 45 H 2.556635 3.927232 3.540240 8.132815 4.485811 46 H 2.766988 4.796143 4.187584 8.573768 5.083935 47 H 2.690423 4.482105 4.395360 9.435857 5.582049 48 H 3.436362 5.706853 5.403191 10.241504 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036380 9.077330 9.031114 7.922408 6.712260 27 C 8.698103 9.605292 9.359046 8.136748 7.052752 28 C 10.081353 10.988510 10.717454 9.472970 8.413606 29 C 10.846722 11.853558 11.708560 10.518380 9.377581 30 C 10.332311 11.439305 11.457321 10.361693 9.131658 31 C 8.978962 10.109961 10.189791 9.146845 7.884973 32 H 7.949470 8.401451 8.134004 7.370577 6.860020 33 H 9.105751 10.072945 10.137846 9.239519 8.180919 34 H 5.103114 5.998750 5.846268 4.729837 3.535644 35 H 6.804417 8.074361 8.403189 7.546276 6.171290 36 H 2.932193 4.252801 5.275708 5.288997 4.291960 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247567 9.040125 8.662785 7.388721 6.406052 42 H 11.923786 12.919518 12.745443 11.534554 10.415753 43 H 11.065122 12.224314 12.325075 11.274997 10.012244 44 H 7.095235 8.253975 8.567306 7.791137 6.554768 45 H 5.426139 6.526774 6.825712 6.107328 4.917499 46 H 6.440694 7.428282 7.307513 6.150598 4.920024 47 H 6.779506 7.936296 8.091801 7.127101 5.814742 48 H 7.831953 8.934988 8.934996 7.822195 6.539981 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627560 5.616158 6.435953 7.197621 7.207244 33 H 3.174621 3.708398 4.122281 4.110044 3.623816 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302179 8.312428 9.600720 10.033389 9.220715 37 H 8.340689 9.143836 10.514461 11.166408 10.527506 38 H 10.055648 10.629278 12.014864 12.850648 12.390285 39 H 8.144563 8.173870 9.455371 10.592956 10.578272 40 H 5.893383 6.117218 7.455066 8.467719 8.313721 41 H 2.147778 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324188 3.653418 4.731928 5.436437 5.219762 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232115 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471492 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041105 4.991194 0.000000 35 H 2.835412 7.123698 4.775358 3.474570 0.000000 36 H 7.860992 8.761242 8.544429 5.215890 5.207856 37 H 9.150428 8.404811 9.278415 5.631453 6.818157 38 H 11.044705 9.156522 10.910991 7.022229 8.942655 39 H 9.441090 7.424545 9.518412 5.019122 8.084071 40 H 7.126779 6.495656 7.597926 2.752098 5.630504 41 H 3.369655 5.280510 4.270788 3.172618 4.523839 42 H 3.390749 7.978794 4.877124 6.933497 6.066686 43 H 2.136509 7.995329 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673721 3.644924 2.556435 45 H 4.109458 4.603102 3.785192 2.558546 3.022978 46 H 4.246884 7.426935 6.270700 2.645805 3.063032 47 H 4.426062 8.601742 6.839903 3.873997 2.512151 48 H 3.062205 7.887407 5.749569 3.741657 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712203 2.456496 0.000000 39 H 6.302930 4.960195 4.306954 0.000000 40 H 4.764170 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804016 10.085837 7.324238 5.425758 42 H 11.096139 12.249456 13.921990 11.567516 9.485546 43 H 9.734756 11.177363 13.144208 11.543584 9.235706 44 H 6.030568 7.107178 9.061243 8.306276 6.113509 45 H 4.832605 5.528721 7.345043 6.678550 4.606721 46 H 5.807063 6.876309 8.453201 6.377291 4.041480 47 H 5.372215 6.965031 8.865007 7.545771 5.158423 48 H 6.703001 8.111934 9.924024 8.087194 5.702643 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494515 6.390544 6.054303 4.766685 4.410542 47 H 4.896102 6.869961 5.981330 4.904936 4.824723 48 H 3.557342 5.128182 4.538688 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658277872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000025 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2077 1018. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000036 0.000000718 0.000000390 2 9 0.000000359 0.000001096 0.000000660 3 9 -0.000000435 0.000000321 -0.000000131 4 8 -0.000000149 -0.000000059 -0.000000096 5 7 0.000000851 -0.000000318 0.000000476 6 7 0.000000501 -0.000000415 0.000000088 7 7 0.000001292 -0.000000448 0.000000325 8 7 -0.000000120 0.000000043 -0.000000078 9 7 -0.000000410 -0.000002073 -0.000001149 10 6 0.000000941 -0.000000881 0.000000241 11 6 0.000000635 -0.000000253 0.000000567 12 6 0.000000665 0.000000312 0.000000332 13 6 0.000000006 0.000000318 0.000000216 14 6 -0.000000148 0.000000604 0.000000149 15 6 -0.000000709 0.000000855 -0.000000020 16 6 -0.000000241 0.000000439 0.000000220 17 6 -0.000000038 0.000000299 0.000000075 18 6 -0.000000110 -0.000000026 -0.000000166 19 6 -0.000000392 -0.000001675 -0.000001001 20 6 -0.000000186 -0.000000455 -0.000000434 21 6 -0.000000056 -0.000000666 -0.000000256 22 6 -0.000000128 -0.000001048 -0.000000507 23 6 -0.000000212 -0.000001359 -0.000000727 24 6 -0.000000465 -0.000001121 -0.000000745 25 6 -0.000000403 -0.000000693 -0.000000588 26 6 -0.000000005 0.000000511 0.000000167 27 6 -0.000000227 0.000000316 0.000000057 28 6 -0.000000303 0.000000564 0.000000027 29 6 -0.000000088 0.000000884 0.000000324 30 6 0.000000053 0.000001088 0.000000611 31 6 0.000000072 0.000000929 0.000000424 32 1 0.000001072 -0.000001140 0.000000116 33 1 0.000000929 0.000000242 0.000000586 34 1 -0.000000183 -0.000000122 -0.000000168 35 1 -0.000000015 0.000000968 0.000000394 36 1 -0.000000022 0.000000292 0.000000135 37 1 0.000000123 -0.000000493 -0.000000115 38 1 0.000000002 -0.000001189 -0.000000502 39 1 -0.000000611 -0.000001311 -0.000000966 40 1 -0.000000496 -0.000000604 -0.000000542 41 1 -0.000000359 0.000000048 -0.000000163 42 1 -0.000000160 0.000001044 0.000000359 43 1 0.000000200 0.000001395 0.000000722 44 1 0.000000655 0.000000450 0.000000639 45 1 0.000000538 0.000000057 0.000000280 46 1 -0.000000782 0.000000542 -0.000000223 47 1 -0.000000785 0.000001034 -0.000000019 48 1 -0.000000693 0.000000978 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 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 0.000000228 RMS 0.000000048 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= -4.09D-11 DEPred=-1.97D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.10325548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 -0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A78 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 A79 2.11910 -0.00000 0.00000 -0.00000 -0.00000 2.11910 A80 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 A81 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A82 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 A83 2.14783 0.00000 0.00000 -0.00000 -0.00000 2.14783 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D2 3.11674 -0.00000 0.00000 -0.00001 -0.00001 3.11674 D3 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D4 -3.11247 0.00000 0.00000 -0.00000 -0.00000 -3.11248 D5 1.28194 0.00000 0.00000 -0.00000 -0.00000 1.28194 D6 -0.82085 -0.00000 0.00000 -0.00000 -0.00000 -0.82085 D7 -2.92008 0.00000 0.00000 -0.00000 -0.00000 -2.92008 D8 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D9 3.11647 -0.00000 0.00000 -0.00000 -0.00000 3.11646 D10 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D11 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13229 D12 -3.11438 0.00000 0.00000 0.00001 0.00001 -3.11437 D13 0.03877 0.00000 0.00000 0.00000 0.00000 0.03878 D14 -1.55466 -0.00000 0.00000 -0.00001 -0.00001 -1.55467 D15 2.58236 -0.00000 0.00000 -0.00002 -0.00002 2.58234 D16 0.54389 -0.00000 0.00000 -0.00002 -0.00002 0.54387 D17 1.55455 -0.00000 0.00000 -0.00002 -0.00002 1.55453 D18 -0.59162 -0.00000 0.00000 -0.00002 -0.00002 -0.59165 D19 -2.63009 -0.00000 0.00000 -0.00002 -0.00002 -2.63011 D20 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D23 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D24 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D25 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D28 0.01392 0.00000 0.00000 -0.00000 -0.00000 0.01391 D29 -3.14157 -0.00000 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0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.269680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979472 6.699243 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391332 9.345239 -0.041477 4 8 0 1.083779 8.428251 4.480558 5 7 0 1.110903 11.214541 5.090712 6 7 0 2.125525 10.941217 5.939061 7 7 0 2.681283 12.651147 4.565565 8 7 0 -0.489328 7.380103 6.492307 9 7 0 3.766285 4.199794 11.972320 10 6 0 3.039742 11.827496 5.584275 11 6 0 1.459769 12.231651 4.281606 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053195 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119390 3.455922 16 6 0 -1.475309 7.895680 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864030 7.030404 7.772166 19 6 0 2.981167 4.681844 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110579 6.362887 10.063663 22 6 0 0.820027 5.787036 10.912854 23 6 0 2.016334 5.273700 10.389925 24 6 0 2.265923 5.345693 9.012286 25 6 0 1.325498 5.920951 8.171945 26 6 0 0.071826 9.645958 2.730733 27 6 0 1.188355 9.284801 1.974629 28 6 0 1.303024 9.709455 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860557 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997286 11.884480 6.084741 33 1 0 0.801803 12.632160 3.523086 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070019 8.960872 37 1 0 -1.020675 6.776267 10.485666 38 1 0 0.630841 5.739756 11.979821 39 1 0 3.190884 4.948682 8.607843 40 1 0 1.514003 5.969814 7.105385 41 1 0 1.960988 8.672033 2.421736 42 1 0 0.462294 10.806136 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087869 4.836171 45 1 0 -0.251745 10.115179 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265124 6.519465 3.637551 48 1 0 -1.371476 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852444 0.000000 6 N 5.938700 5.186196 6.195533 3.086659 1.350503 7 N 7.633025 5.326152 5.677845 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699489 13.141439 9.011225 10.179109 10 C 7.218944 5.844677 6.183132 4.074169 2.083204 11 C 6.596123 4.018627 5.280931 3.827115 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268613 17 C 1.714636 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347669 19 C 8.188863 11.582968 12.242062 7.976603 9.179389 20 C 3.982864 7.642705 9.471928 4.748864 6.060382 21 C 4.699270 8.734471 10.829028 6.071514 7.054135 22 C 6.073826 9.959785 11.624421 6.958448 7.964908 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898622 5.606798 7.152356 25 C 4.981853 7.997026 8.962257 4.468927 6.128796 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666043 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006674 6.919653 6.823297 4.796608 3.125399 33 H 6.777014 3.412370 5.102603 4.320778 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605957 6.040881 6.851079 37 H 4.423457 8.746293 11.360552 6.574123 7.303933 38 H 6.770108 10.822129 12.673217 7.979480 8.812693 39 H 7.122449 9.755100 9.735488 5.794978 7.480476 40 H 4.926404 7.377017 7.952411 3.621977 5.632811 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555517 4.510069 5.769515 5.444168 44 H 4.150764 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208514 4.651707 5.471312 2.630699 5.189938 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263489 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289934 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975812 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434925 3.603324 3.376464 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364936 6.792624 16 C 4.717827 6.437464 1.305063 8.894103 5.991321 17 C 6.038613 8.044449 2.306737 7.760532 7.354306 18 C 5.252826 7.378637 1.378670 6.862467 6.560366 19 C 8.261211 10.413670 6.486658 1.163213 9.127021 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555426 8.807144 3.732662 4.832392 7.736368 22 C 7.280695 9.532490 4.877859 3.510305 8.355121 23 C 7.207140 9.422953 5.089863 2.592214 8.191086 24 C 6.385477 8.562447 4.252120 3.510836 7.373183 25 C 5.552377 7.754976 2.871219 4.833496 6.672476 26 C 4.023524 4.382583 4.427012 11.345337 4.659436 27 C 4.397581 4.502673 5.181883 11.508990 4.787743 28 C 5.483278 5.080317 6.531367 12.821912 5.635123 29 C 6.175890 5.530413 7.208054 13.915185 6.306058 30 C 5.916256 5.428602 6.690524 13.790188 6.208618 31 C 4.909041 4.873731 5.365996 12.571946 5.434542 32 H 2.101061 2.151171 6.370653 9.683561 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057380 1.907183 8.163211 4.410035 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908761 8.932598 3.350793 7.717427 8.207880 37 H 6.922211 9.125037 4.073556 5.635898 8.125610 38 H 8.110491 10.341316 5.835951 3.493214 9.152398 39 H 6.645891 8.713648 4.891959 3.494514 7.515510 40 H 5.142871 7.242475 2.525493 5.647371 6.241322 41 H 4.189015 4.576918 4.923686 10.699237 4.595902 42 H 7.123775 6.257280 8.281066 14.916149 7.131738 43 H 6.713190 6.094336 7.452678 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525233 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985373 2.990122 9.638214 6.683622 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086693 6.954837 4.179219 11.326924 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346680 19 C 10.394365 8.972014 8.927985 8.919925 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386929 6.411910 6.528316 6.146298 6.769050 22 C 9.269076 7.492020 7.594898 7.344595 7.885183 23 C 9.275474 7.683388 7.628970 7.543355 7.934262 24 C 8.393190 6.839674 6.597864 6.599029 6.872938 25 C 7.414695 5.641184 5.342655 5.237057 5.562505 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752297 3.588020 2.534615 3.622774 3.664303 28 C 4.416434 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414292 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877008 4.951738 5.671655 37 H 8.625786 6.564971 6.820683 6.312893 7.046764 38 H 10.104174 8.352781 8.556453 8.275306 8.863554 39 H 8.646082 7.296828 6.938987 7.074720 7.214819 40 H 6.869300 5.155131 4.627020 4.613641 4.791254 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056708 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091394 4.227343 2.788595 2.170439 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882956 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722661 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206810 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290407 6.763001 27 C 4.872032 7.236118 6.550269 10.519515 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907191 9.546559 30 C 5.875451 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956499 7.074027 8.928407 7.173689 33 H 5.731542 7.623350 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829012 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187464 5.883550 4.634032 2.675958 3.408617 40 H 3.784486 4.035285 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008905 9.885334 6.130770 45 H 2.556636 3.927246 3.540249 8.132812 4.485816 46 H 2.766988 4.796138 4.187585 8.573780 5.083939 47 H 2.690421 4.482093 4.395357 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415827 2.790343 2.411561 1.386180 0.000000 26 C 8.036398 9.077345 9.031112 7.922389 6.712239 27 C 8.698120 9.605305 9.359043 8.136728 7.052731 28 C 10.081369 10.988523 10.717451 9.472950 8.413586 29 C 10.846738 11.853572 11.708558 10.518361 9.377562 30 C 10.332328 11.439319 11.457319 10.361675 9.131640 31 C 8.978981 10.109976 10.189789 9.146828 7.884954 32 H 7.949488 8.401456 8.133953 7.370473 6.859923 33 H 9.105789 10.072970 10.137826 9.239457 8.180860 34 H 5.103130 5.998762 5.846267 4.729817 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291971 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247582 9.040137 8.662781 7.388699 6.406028 42 H 11.923802 12.919531 12.745441 11.534536 10.415734 43 H 11.065140 12.224329 12.325074 11.274980 10.012227 44 H 7.095273 8.254005 8.567307 7.791110 6.554741 45 H 5.426177 6.526804 6.825711 6.107298 4.917465 46 H 6.440691 7.428282 7.307524 6.150618 4.920044 47 H 6.779491 7.936286 8.091809 7.127125 5.814766 48 H 7.831952 8.934989 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435979 7.197649 7.207268 33 H 3.174601 3.708363 4.122246 4.110020 3.623807 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340724 9.143867 10.514491 11.166440 10.527540 38 H 10.055672 10.629300 12.014887 12.850671 12.390309 39 H 8.144529 8.173835 9.455336 10.592923 10.578240 40 H 5.893343 6.117176 7.455028 8.467683 8.313687 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471510 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991171 0.000000 35 H 2.835413 7.123697 4.775364 3.474569 0.000000 36 H 7.860998 8.761237 8.544456 5.215892 5.207856 37 H 9.150463 8.404874 9.278493 5.631482 6.818170 38 H 11.044729 9.156558 10.911042 7.022249 8.942663 39 H 9.441059 7.424393 9.518314 5.019089 8.084062 40 H 7.126744 6.495513 7.597826 2.752045 5.630495 41 H 3.369655 5.280524 4.270749 3.172617 4.523839 42 H 3.390749 7.978825 4.877101 6.933497 6.066688 43 H 2.136509 7.995354 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673733 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022970 46 H 4.246879 7.426930 6.270678 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874000 2.512153 48 H 3.062202 7.887414 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312192 0.000000 38 H 4.712192 2.456494 0.000000 39 H 6.302944 4.960194 4.306954 0.000000 40 H 4.764187 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804046 10.085858 7.324200 5.425712 42 H 11.096141 12.249488 13.922013 11.567483 9.485512 43 H 9.734762 11.177397 13.144232 11.543554 9.235675 44 H 6.030592 7.107246 9.061288 8.306227 6.113454 45 H 4.832621 5.528790 7.345089 6.678499 4.606656 46 H 5.807056 6.876299 8.453196 6.377319 4.041515 47 H 5.372201 6.965004 8.864989 7.545806 5.158468 48 H 6.702993 8.111928 9.924021 8.087213 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201935 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410543 47 H 4.896099 6.869959 5.981329 4.904941 4.824721 48 H 3.557343 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661973323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000027 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3557 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1408. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 -0.000000077 0.000000758 0.000000239 2 9 0.000000283 0.000001117 0.000000683 3 9 -0.000000472 0.000000344 -0.000000118 4 8 -0.000000178 -0.000000031 -0.000000116 5 7 0.000000708 0.000000062 0.000000253 6 7 0.000000905 -0.000000722 0.000000171 7 7 0.000000839 -0.000000450 0.000000330 8 7 -0.000000304 0.000000070 -0.000000033 9 7 -0.000000406 -0.000002059 -0.000001148 10 6 0.000000948 -0.000000864 0.000000341 11 6 0.000001041 -0.000000128 0.000000421 12 6 0.000000391 0.000000090 0.000000426 13 6 0.000000079 0.000000366 0.000000100 14 6 -0.000000229 0.000000705 0.000000196 15 6 -0.000000587 0.000000779 -0.000000025 16 6 -0.000000001 0.000000459 0.000000058 17 6 0.000000029 0.000000256 0.000000146 18 6 -0.000000114 -0.000000059 -0.000000101 19 6 -0.000000340 -0.000001761 -0.000000952 20 6 -0.000000217 -0.000000488 -0.000000237 21 6 -0.000000007 -0.000000623 -0.000000348 22 6 -0.000000054 -0.000001051 -0.000000533 23 6 -0.000000396 -0.000001242 -0.000000778 24 6 -0.000000466 -0.000001152 -0.000000803 25 6 -0.000000389 -0.000000781 -0.000000522 26 6 -0.000000035 0.000000538 0.000000267 27 6 -0.000000241 0.000000367 0.000000006 28 6 -0.000000223 0.000000480 0.000000134 29 6 -0.000000153 0.000000925 0.000000321 30 6 0.000000087 0.000001110 0.000000462 31 6 0.000000186 0.000000876 0.000000535 32 1 0.000001041 -0.000001128 0.000000096 33 1 0.000000950 0.000000145 0.000000677 34 1 -0.000000152 -0.000000155 -0.000000160 35 1 -0.000000060 0.000000918 0.000000397 36 1 0.000000060 0.000000279 0.000000163 37 1 0.000000132 -0.000000423 -0.000000130 38 1 0.000000041 -0.000001166 -0.000000505 39 1 -0.000000627 -0.000001350 -0.000000946 40 1 -0.000000539 -0.000000604 -0.000000597 41 1 -0.000000323 0.000000044 -0.000000200 42 1 -0.000000160 0.000001037 0.000000366 43 1 0.000000195 0.000001391 0.000000736 44 1 0.000000648 0.000000473 0.000000545 45 1 0.000000534 0.000000052 0.000000377 46 1 -0.000000833 0.000000540 -0.000000247 47 1 -0.000000815 0.000001048 0.000000002 48 1 -0.000000698 0.000001009 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 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 0.000000160 RMS 0.000000036 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 2.00D-11 DEPred=-2.27D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.58257295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 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 0.000025 0.000004 NO Predicted change in Energy=-1.100616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979477 6.699243 2 9 0 -1.993318 10.817161 2.790035 3 9 0 2.391342 9.345250 -0.041471 4 8 0 1.083784 8.428252 4.480560 5 7 0 1.110895 11.214548 5.090710 6 7 0 2.125527 10.941225 5.939047 7 7 0 2.681254 12.651177 4.565567 8 7 0 -0.489325 7.380097 6.492306 9 7 0 3.766274 4.199772 11.972319 10 6 0 3.039732 11.827518 5.584264 11 6 0 1.459742 12.231672 4.281613 12 6 0 -0.109701 10.439039 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344509 4.379676 15 6 0 -1.369734 7.119384 3.455921 16 6 0 -1.475304 7.895675 5.810241 17 6 0 -2.183644 7.277668 8.054300 18 6 0 -0.864027 7.030404 7.772166 19 6 0 2.981159 4.681826 11.262191 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110560 6.362923 10.063668 22 6 0 0.820043 5.787068 10.912859 23 6 0 2.016329 5.273688 10.389925 24 6 0 2.265901 5.345644 9.012281 25 6 0 1.325478 5.920907 8.171939 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188363 9.284806 1.974632 28 6 0 1.303032 9.709461 0.659615 29 6 0 0.339179 10.493157 0.044168 30 6 0 -0.779363 10.860556 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997279 11.884506 6.084722 33 1 0 0.801766 12.632182 3.523103 34 1 0 0.898483 7.980576 5.330079 35 1 0 -2.210874 8.979434 4.143983 36 1 0 -2.733838 7.070028 8.960875 37 1 0 -1.020640 6.776339 10.485674 38 1 0 0.630871 5.739817 11.979830 39 1 0 3.190846 4.948599 8.607834 40 1 0 1.513969 5.969742 7.105376 41 1 0 1.960997 8.672039 2.421739 42 1 0 0.462301 10.806140 -0.986511 43 1 0 -1.565889 11.471802 0.357050 44 1 0 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6.346395 9.526117 4.977102 5.927552 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188862 11.582970 12.242066 7.976606 9.179408 20 C 3.982864 7.642703 9.471930 4.748865 6.060389 21 C 4.699271 8.734458 10.829019 6.071502 7.054115 22 C 6.073827 9.959775 11.624414 6.958440 7.964896 23 C 6.764674 10.225737 11.204119 6.763247 8.012198 24 C 6.297184 9.316372 9.898637 5.606814 7.152398 25 C 4.981851 7.997038 8.962271 4.468945 6.128838 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715032 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006676 6.919642 6.823276 4.796612 3.125399 33 H 6.776993 3.412358 5.102634 4.320798 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448619 7.257316 10.605958 6.040880 6.851072 37 H 4.423459 8.746268 11.360533 6.574101 7.303888 38 H 6.770110 10.822113 12.673204 7.979465 8.812666 39 H 7.122447 9.755120 9.735514 5.795005 7.480540 40 H 4.926399 7.377039 7.952438 3.622014 5.632880 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374184 2.555516 4.510069 5.769515 5.444161 44 H 4.150746 2.316429 6.159332 3.361936 2.072204 45 H 3.497288 3.846048 6.772763 2.721189 2.044555 46 H 4.208519 4.651710 5.471317 2.630698 5.189941 47 H 3.463545 4.388897 6.572888 3.945792 5.962633 48 H 4.611352 3.467522 4.882061 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452547 6.445865 0.000000 9 N 9.194543 11.289974 7.632505 0.000000 10 C 1.321801 1.358184 5.749638 9.975852 0.000000 11 C 2.203544 1.322386 5.676601 11.356868 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612093 5.903669 2.477581 10.051326 5.733610 15 C 5.743625 6.945686 3.172179 10.364929 6.792625 16 C 4.717833 6.437468 1.305063 8.894102 5.991327 17 C 6.038617 8.044445 2.306737 7.760530 7.354309 18 C 5.252836 7.378645 1.378670 6.862466 6.560378 19 C 8.261237 10.413706 6.486658 1.163213 9.127059 20 C 5.643491 7.883097 2.462904 5.393121 6.869695 21 C 6.555413 8.807127 3.732658 4.832392 7.736356 22 C 7.280689 9.532483 4.877856 3.510305 8.355117 23 C 7.207164 9.422984 5.089862 2.592214 8.191118 24 C 6.385530 8.562511 4.252122 3.510836 7.373249 25 C 5.552430 7.755036 2.871222 4.833495 6.672539 26 C 4.023512 4.382584 4.427012 11.345340 4.659428 27 C 4.397565 4.502679 5.181884 11.508994 4.787734 28 C 5.483260 5.080320 6.531368 12.821916 5.635109 29 C 6.175873 5.530408 7.208054 13.915189 6.306042 30 C 5.916242 5.428592 6.690524 13.790192 6.208603 31 C 4.909030 4.873723 5.365997 12.571949 5.434530 32 H 2.101061 2.151171 6.370671 9.683610 1.081944 33 H 3.232408 2.149318 6.169885 12.299720 3.147119 34 H 3.262196 5.057398 1.907185 8.163213 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932591 3.350793 7.717423 8.207881 37 H 6.922172 9.124989 4.073550 5.635899 8.125568 38 H 8.110469 10.341290 5.835947 3.493214 9.152376 39 H 6.645968 8.713743 4.891963 3.494513 7.515606 40 H 5.142953 7.242566 2.525499 5.647372 6.241416 41 H 4.189000 4.576931 4.923688 10.699242 4.595898 42 H 7.123757 6.257274 8.281066 14.916153 7.131721 43 H 6.713177 6.094322 7.452677 14.704722 6.975818 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985385 2.990118 9.638205 6.683627 47 H 6.642789 7.932575 3.470413 10.546420 7.752844 48 H 6.086687 6.954841 4.179216 11.326916 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901118 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969527 2.522577 1.504342 2.481249 17 C 7.214540 4.789562 4.817712 3.915581 4.672536 18 C 6.681097 4.387798 4.270111 3.670762 4.346680 19 C 10.394390 8.972020 8.927988 8.919925 9.263358 20 C 7.400321 5.369019 5.282776 4.933532 5.478276 21 C 8.386908 6.411888 6.528304 6.146294 6.769053 22 C 9.269064 7.492003 7.594888 7.344592 7.885183 23 C 9.275494 7.683391 7.628972 7.543354 7.934256 24 C 8.393240 6.839698 6.597878 6.599031 6.872927 25 C 7.414743 5.641209 5.342670 5.237060 5.562494 26 C 3.319252 2.518466 1.525002 2.538023 2.997930 27 C 3.752310 3.588020 2.534615 3.622774 3.664304 28 C 4.416444 4.729811 3.809707 4.770107 4.655267 29 C 4.715299 5.090117 4.354551 5.125932 5.093407 30 C 4.372069 4.400201 3.851722 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127943 3.614916 32 H 3.132223 4.460790 5.220233 6.637706 7.643417 33 H 1.081055 2.858693 3.601527 4.874302 5.925443 34 H 4.414308 2.665914 1.923667 2.470372 3.065767 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131676 5.747478 5.877004 4.951738 5.671660 37 H 8.625736 6.564929 6.820658 6.312885 7.046770 38 H 10.104145 8.352753 8.556437 8.275301 8.863557 39 H 8.646158 7.296867 6.939011 7.074724 7.214804 40 H 6.869377 5.155176 4.627050 4.613647 4.791236 41 H 4.047390 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056710 43 H 5.013386 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091406 4.227343 2.788596 2.170440 1.092467 47 H 6.849727 4.710554 3.515003 2.171264 1.092978 48 H 5.882962 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545479 4.944581 3.764671 2.452416 2.425327 25 C 4.161936 3.764117 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224457 7.967936 12.730875 9.097429 31 C 4.534345 6.862827 6.616150 11.491683 7.770010 32 H 6.777557 7.956507 7.074043 8.928454 7.173714 33 H 5.731540 7.623335 7.225602 11.307139 8.092890 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829006 2.741438 2.729872 4.583051 2.163400 38 H 6.866406 5.069148 4.648093 2.675481 3.408060 39 H 6.187467 5.883545 4.634031 2.675957 3.408617 40 H 3.784488 4.035278 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521823 8.787493 8.671942 13.627234 9.876278 44 H 3.379877 5.139678 5.008895 9.885336 6.130765 45 H 2.556636 3.927237 3.540243 8.132815 4.485813 46 H 2.766988 4.796141 4.187584 8.573771 5.083936 47 H 2.690422 4.482101 4.395359 9.435859 5.582049 48 H 3.436362 5.706851 5.403190 10.241506 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036386 9.077335 9.031114 7.922403 6.712254 27 C 8.698109 9.605297 9.359046 8.136742 7.052746 28 C 10.081358 10.988515 10.717454 9.472964 8.413600 29 C 10.846727 11.853563 11.708560 10.518374 9.377576 30 C 10.332317 11.439310 11.457321 10.361688 9.131652 31 C 8.978968 10.109966 10.189791 9.146840 7.884967 32 H 7.949481 8.401458 8.133994 7.370549 6.859993 33 H 9.105764 10.072955 10.137842 9.239502 8.180902 34 H 5.103120 5.998755 5.846269 4.729831 3.535637 35 H 6.804419 8.074363 8.403189 7.546274 6.171288 36 H 2.932189 4.252799 5.275709 5.289001 4.291963 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247572 9.040130 8.662785 7.388715 6.406045 42 H 11.923792 12.919523 12.745443 11.534549 10.415747 43 H 11.065128 12.224319 12.325075 11.274992 10.012239 44 H 7.095247 8.253985 8.567306 7.791128 6.554760 45 H 5.426152 6.526784 6.825712 6.107319 4.917489 46 H 6.440692 7.428281 7.307516 6.150603 4.920030 47 H 6.779500 7.936292 8.091803 7.127108 5.814749 48 H 7.831952 8.934988 8.934999 7.822199 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435960 7.197628 7.207250 33 H 3.174616 3.708389 4.122273 4.110038 3.623814 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106816 36 H 7.302180 8.312429 9.600721 10.033390 9.220717 37 H 8.340701 9.143846 10.514471 11.166418 10.527517 38 H 10.055656 10.629286 12.014872 12.850656 12.390293 39 H 8.144553 8.173860 9.455360 10.592946 10.578262 40 H 5.893371 6.117205 7.455054 8.467708 8.313711 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731926 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041101 4.991188 0.000000 35 H 2.835413 7.123698 4.775359 3.474570 0.000000 36 H 7.860994 8.761244 8.544437 5.215891 5.207856 37 H 9.150439 8.404836 9.278440 5.631462 6.818161 38 H 11.044713 9.156539 10.911009 7.022236 8.942658 39 H 9.441081 7.424502 9.518384 5.019112 8.084069 40 H 7.126768 6.495614 7.597896 2.752082 5.630501 41 H 3.369655 5.280514 4.270779 3.172618 4.523839 42 H 3.390749 7.978802 4.877119 6.933497 6.066687 43 H 2.136509 7.995335 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673724 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426934 6.270694 2.645807 3.063032 47 H 4.426062 8.601742 6.839901 3.873998 2.512152 48 H 3.062204 7.887409 5.749565 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312209 0.000000 38 H 4.712199 2.456495 0.000000 39 H 6.302934 4.960194 4.306954 0.000000 40 H 4.764175 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804026 10.085845 7.324227 5.425744 42 H 11.096140 12.249467 13.921998 11.567506 9.485536 43 H 9.734758 11.177374 13.144216 11.543575 9.235697 44 H 6.030575 7.107199 9.061258 8.306261 6.113491 45 H 4.832610 5.528743 7.345059 6.678534 4.606700 46 H 5.807060 6.876306 8.453199 6.377299 4.041490 47 H 5.372211 6.965022 8.865000 7.545781 5.158437 48 H 6.702998 8.111931 9.924022 8.087200 5.702649 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494513 6.390542 6.054302 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824723 48 H 3.557341 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658799061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2783 384. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000045 0.000000709 0.000000387 2 9 0.000000337 0.000001104 0.000000671 3 9 -0.000000447 0.000000328 -0.000000123 4 8 -0.000000127 -0.000000068 -0.000000102 5 7 0.000000699 -0.000000382 0.000000460 6 7 0.000000612 -0.000000444 0.000000128 7 7 0.000001298 -0.000000546 0.000000463 8 7 -0.000000149 0.000000075 -0.000000157 9 7 -0.000000438 -0.000002048 -0.000001177 10 6 0.000000960 -0.000000739 0.000000127 11 6 0.000000808 -0.000000154 0.000000553 12 6 0.000000586 0.000000260 0.000000349 13 6 -0.000000009 0.000000306 0.000000202 14 6 -0.000000164 0.000000643 0.000000176 15 6 -0.000000688 0.000000843 -0.000000015 16 6 -0.000000165 0.000000428 0.000000177 17 6 -0.000000099 0.000000293 0.000000110 18 6 -0.000000152 -0.000000018 -0.000000134 19 6 -0.000000331 -0.000001726 -0.000000943 20 6 -0.000000165 -0.000000483 -0.000000358 21 6 -0.000000071 -0.000000653 -0.000000277 22 6 -0.000000138 -0.000001046 -0.000000503 23 6 -0.000000247 -0.000001337 -0.000000740 24 6 -0.000000446 -0.000001130 -0.000000771 25 6 -0.000000408 -0.000000695 -0.000000596 26 6 -0.000000024 0.000000525 0.000000192 27 6 -0.000000208 0.000000321 0.000000026 28 6 -0.000000291 0.000000554 0.000000039 29 6 -0.000000101 0.000000891 0.000000333 30 6 0.000000074 0.000001087 0.000000572 31 6 0.000000083 0.000000928 0.000000433 32 1 0.000001012 -0.000001152 0.000000090 33 1 0.000000887 0.000000236 0.000000562 34 1 -0.000000180 -0.000000128 -0.000000162 35 1 -0.000000021 0.000000959 0.000000393 36 1 0.000000010 0.000000296 0.000000122 37 1 0.000000139 -0.000000479 -0.000000118 38 1 0.000000017 -0.000001183 -0.000000491 39 1 -0.000000607 -0.000001326 -0.000000960 40 1 -0.000000505 -0.000000607 -0.000000556 41 1 -0.000000345 0.000000045 -0.000000167 42 1 -0.000000160 0.000001041 0.000000365 43 1 0.000000200 0.000001392 0.000000729 44 1 0.000000650 0.000000465 0.000000612 45 1 0.000000541 0.000000050 0.000000307 46 1 -0.000000788 0.000000538 -0.000000227 47 1 -0.000000789 0.000001040 -0.000000014 48 1 -0.000000693 0.000000986 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000034 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= -5.46D-12 DEPred=-1.10D-11 R= 4.96D-01 Trust test= 4.96D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.31118258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.011616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965482 7.979471 6.699242 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391332 9.345240 -0.041477 4 8 0 1.083779 8.428250 4.480558 5 7 0 1.110903 11.214541 5.090712 6 7 0 2.125525 10.941217 5.939060 7 7 0 2.681283 12.651147 4.565565 8 7 0 -0.489328 7.380103 6.492307 9 7 0 3.766285 4.199794 11.972321 10 6 0 3.039742 11.827496 5.584275 11 6 0 1.459768 12.231652 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344515 4.379678 15 6 0 -1.369746 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681844 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110578 6.362889 10.063664 22 6 0 0.820028 5.787038 10.912854 23 6 0 2.016334 5.273700 10.389925 24 6 0 2.265922 5.345692 9.012286 25 6 0 1.325497 5.920950 8.171945 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779367 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099970 32 1 0 3.997286 11.884480 6.084741 33 1 0 0.801802 12.632161 3.523086 34 1 0 0.898478 7.980578 5.330079 35 1 0 -2.210877 8.979443 4.143988 36 1 0 -2.733844 7.070018 8.960872 37 1 0 -1.020674 6.776270 10.485666 38 1 0 0.630842 5.739759 11.979821 39 1 0 3.190883 4.948680 8.607843 40 1 0 1.514001 5.969812 7.105385 41 1 0 1.960988 8.672033 2.421736 42 1 0 0.462294 10.806137 -0.986514 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087869 4.836171 45 1 0 -0.251745 10.115179 6.146550 46 1 0 -0.490045 6.497025 3.635560 47 1 0 -2.265124 6.519465 3.637551 48 1 0 -1.371476 7.427378 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852444 0.000000 6 N 5.938701 5.186196 6.195532 3.086659 1.350503 7 N 7.633026 5.326151 5.677846 4.515761 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384988 9 N 9.349224 12.699489 13.141439 9.011225 10.179109 10 C 7.218945 5.844677 6.183132 4.074169 2.083204 11 C 6.596123 4.018627 5.280931 3.827115 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808648 5.597492 2.963576 5.059290 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714636 6.346401 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347669 19 C 8.188863 11.582968 12.242062 7.976603 9.179389 20 C 3.982864 7.642705 9.471928 4.748864 6.060381 21 C 4.699270 8.734471 10.829027 6.071513 7.054133 22 C 6.073827 9.959785 11.624421 6.958448 7.964907 23 C 6.764675 10.225736 11.204116 6.763244 8.012182 24 C 6.297186 9.316361 9.898623 5.606798 7.152357 25 C 4.981853 7.997026 8.962257 4.468928 6.128797 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155929 30 C 6.931796 2.343703 3.610226 4.799942 4.715039 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919652 6.823296 4.796608 3.125399 33 H 6.777014 3.412370 5.102604 4.320778 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249760 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746292 11.360552 6.574123 7.303931 38 H 6.770109 10.822129 12.673217 7.979479 8.812692 39 H 7.122449 9.755101 9.735489 5.794979 7.480478 40 H 4.926403 7.377018 7.952412 3.621979 5.632813 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150765 2.316429 6.159329 3.361936 2.072205 45 H 3.497297 3.846045 6.772765 2.721191 2.044554 46 H 4.208513 4.651707 5.471312 2.630699 5.189938 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452535 6.445852 0.000000 9 N 9.194515 11.289935 7.632506 0.000000 10 C 1.321801 1.358184 5.749623 9.975812 0.000000 11 C 2.203544 1.322387 5.676592 11.356841 2.087248 12 C 2.434926 3.603325 3.376463 10.049168 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743628 6.945680 3.172183 10.364936 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991321 17 C 6.038613 8.044450 2.306737 7.760532 7.354307 18 C 5.252826 7.378638 1.378670 6.862467 6.560366 19 C 8.261211 10.413671 6.486658 1.163213 9.127021 20 C 5.643476 7.883081 2.462904 5.393122 6.869675 21 C 6.555425 8.807143 3.732662 4.832392 7.736367 22 C 7.280694 9.532489 4.877858 3.510305 8.355120 23 C 7.207140 9.422954 5.089863 2.592214 8.191086 24 C 6.385478 8.562449 4.252120 3.510836 7.373184 25 C 5.552378 7.754978 2.871219 4.833496 6.672478 26 C 4.023523 4.382583 4.427012 11.345337 4.659435 27 C 4.397581 4.502674 5.181883 11.508990 4.787742 28 C 5.483277 5.080318 6.531367 12.821912 5.635122 29 C 6.175889 5.530414 7.208054 13.915185 6.306058 30 C 5.916255 5.428602 6.690524 13.790189 6.208618 31 C 4.909040 4.873731 5.365996 12.571946 5.434541 32 H 2.101061 2.151171 6.370653 9.683561 1.081944 33 H 3.232408 2.149318 6.169878 12.299696 3.147119 34 H 3.262191 5.057380 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908762 8.932598 3.350793 7.717427 8.207880 37 H 6.922209 9.125035 4.073556 5.635898 8.125608 38 H 8.110489 10.341315 5.835951 3.493214 9.152396 39 H 6.645893 8.713651 4.891959 3.494514 7.515512 40 H 5.142873 7.242477 2.525493 5.647371 6.241324 41 H 4.189015 4.576919 4.923686 10.699238 4.595902 42 H 7.123774 6.257280 8.281066 14.916149 7.131738 43 H 6.713190 6.094336 7.452678 14.704719 6.975834 44 H 3.262785 3.955136 4.085946 10.978860 4.118085 45 H 2.525233 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985374 2.990123 9.638215 6.683623 47 H 6.642789 7.932571 3.470416 10.546429 7.752841 48 H 6.086693 6.954837 4.179219 11.326924 6.993686 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392947 1.554159 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901112 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387803 4.270113 3.670762 4.346681 19 C 10.394365 8.972014 8.927985 8.919926 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386927 6.411909 6.528316 6.146298 6.769051 22 C 9.269075 7.492019 7.594897 7.344595 7.885183 23 C 9.275474 7.683387 7.628970 7.543356 7.934262 24 C 8.393191 6.839675 6.597865 6.599029 6.872938 25 C 7.414696 5.641185 5.342655 5.237057 5.562505 26 C 3.319247 2.518466 1.525002 2.538023 2.997928 27 C 3.752298 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715296 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676125 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601517 4.874300 5.925434 34 H 4.414292 2.665912 1.923667 2.470373 3.065770 35 H 4.906062 2.736169 2.168898 1.093365 2.154236 36 H 8.131689 5.747488 5.877008 4.951738 5.671655 37 H 8.625783 6.564969 6.820681 6.312892 7.046764 38 H 10.104173 8.352780 8.556452 8.275306 8.863555 39 H 8.646084 7.296829 6.938988 7.074720 7.214819 40 H 6.869302 5.155132 4.627021 4.613641 4.791254 41 H 4.047373 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299508 1.091278 2.177370 2.732913 4.179014 46 H 6.091395 4.227343 2.788595 2.170440 1.092467 47 H 6.849723 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764121 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853597 8.745242 29 C 6.579276 8.992567 8.553382 12.907191 9.546559 30 C 5.875451 8.224461 7.967937 12.730872 9.097429 31 C 4.534346 6.862831 6.616152 11.491680 7.770011 32 H 6.777549 7.956500 7.074027 8.928408 7.173689 33 H 5.731542 7.623350 7.225605 11.307118 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741432 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408617 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752745 6.897543 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787498 8.671944 13.627232 9.876279 44 H 3.379885 5.139694 5.008905 9.885333 6.130770 45 H 2.556636 3.927246 3.540249 8.132812 4.485815 46 H 2.766988 4.796138 4.187585 8.573780 5.083940 47 H 2.690421 4.482093 4.395358 9.435867 5.582051 48 H 3.436362 5.706847 5.403191 10.241513 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036398 9.077344 9.031112 7.922390 6.712240 27 C 8.698119 9.605305 9.359043 8.136728 7.052731 28 C 10.081368 10.988523 10.717451 9.472950 8.413586 29 C 10.846738 11.853571 11.708558 10.518361 9.377563 30 C 10.332328 11.439319 11.457319 10.361676 9.131640 31 C 8.978980 10.109975 10.189789 9.146828 7.884955 32 H 7.949487 8.401455 8.133953 7.370474 6.859925 33 H 9.105787 10.072969 10.137826 9.239458 8.180861 34 H 5.103130 5.998762 5.846267 4.729818 3.535620 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932184 4.252796 5.275713 5.289008 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662781 7.388700 6.406029 42 H 11.923802 12.919531 12.745441 11.534536 10.415735 43 H 11.065140 12.224328 12.325074 11.274980 10.012228 44 H 7.095272 8.254004 8.567306 7.791110 6.554741 45 H 5.426176 6.526803 6.825711 6.107298 4.917466 46 H 6.440691 7.428282 7.307524 6.150618 4.920044 47 H 6.779492 7.936287 8.091810 7.127125 5.814766 48 H 7.831952 8.934990 8.935005 7.822209 6.539995 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627574 5.616177 6.435978 7.197648 7.207268 33 H 3.174601 3.708364 4.122247 4.110021 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033392 9.220720 37 H 8.340723 9.143866 10.514491 11.166439 10.527539 38 H 10.055671 10.629300 12.014886 12.850670 12.390308 39 H 8.144530 8.173836 9.455337 10.592924 10.578241 40 H 5.893344 6.117177 7.455029 8.467684 8.313688 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490918 5.717379 6.142569 5.438082 46 H 3.324183 3.653411 4.731921 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471509 0.000000 33 H 3.117137 4.163198 0.000000 34 H 4.434950 5.041089 4.991172 0.000000 35 H 2.835414 7.123697 4.775365 3.474570 0.000000 36 H 7.860998 8.761237 8.544456 5.215892 5.207856 37 H 9.150462 8.404872 9.278491 5.631481 6.818170 38 H 11.044728 9.156556 10.911040 7.022248 8.942662 39 H 9.441060 7.424396 9.518316 5.019090 8.084063 40 H 7.126744 6.495515 7.597828 2.752046 5.630495 41 H 3.369655 5.280524 4.270749 3.172618 4.523839 42 H 3.390749 7.978824 4.877102 6.933497 6.066688 43 H 2.136509 7.995354 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673732 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270679 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749555 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312193 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764186 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804045 10.085858 7.324201 5.425714 42 H 11.096141 12.249487 13.922013 11.567484 9.485513 43 H 9.734762 11.177396 13.144231 11.543555 9.235676 44 H 6.030592 7.107244 9.061287 8.306228 6.113455 45 H 4.832621 5.528787 7.345088 6.678500 4.606657 46 H 5.807056 6.876300 8.453197 6.377319 4.041515 47 H 5.372202 6.965005 8.864990 7.545806 5.158467 48 H 6.702993 8.111928 9.924022 8.087213 5.702664 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482341 5.996185 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904941 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661760318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000016 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3529 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3542. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 726. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000758 0.000000260 2 9 0.000000294 0.000001112 0.000000683 3 9 -0.000000468 0.000000341 -0.000000118 4 8 -0.000000174 -0.000000033 -0.000000117 5 7 0.000000775 0.000000036 0.000000271 6 7 0.000000849 -0.000000708 0.000000192 7 7 0.000000857 -0.000000474 0.000000327 8 7 -0.000000269 0.000000060 -0.000000021 9 7 -0.000000399 -0.000002066 -0.000001141 10 6 0.000000947 -0.000000864 0.000000319 11 6 0.000000960 -0.000000111 0.000000409 12 6 0.000000423 0.000000129 0.000000411 13 6 0.000000068 0.000000340 0.000000121 14 6 -0.000000210 0.000000690 0.000000185 15 6 -0.000000609 0.000000789 -0.000000028 16 6 -0.000000032 0.000000458 0.000000094 17 6 0.000000030 0.000000266 0.000000119 18 6 -0.000000108 -0.000000057 -0.000000115 19 6 -0.000000368 -0.000001736 -0.000000976 20 6 -0.000000212 -0.000000480 -0.000000269 21 6 -0.000000010 -0.000000631 -0.000000333 22 6 -0.000000054 -0.000001054 -0.000000531 23 6 -0.000000374 -0.000001256 -0.000000777 24 6 -0.000000466 -0.000001149 -0.000000783 25 6 -0.000000386 -0.000000773 -0.000000528 26 6 -0.000000034 0.000000539 0.000000254 27 6 -0.000000235 0.000000359 0.000000013 28 6 -0.000000234 0.000000495 0.000000117 29 6 -0.000000146 0.000000920 0.000000323 30 6 0.000000086 0.000001106 0.000000481 31 6 0.000000170 0.000000883 0.000000517 32 1 0.000001059 -0.000001134 0.000000112 33 1 0.000000956 0.000000151 0.000000677 34 1 -0.000000163 -0.000000147 -0.000000164 35 1 -0.000000054 0.000000928 0.000000395 36 1 0.000000045 0.000000280 0.000000162 37 1 0.000000129 -0.000000431 -0.000000126 38 1 0.000000038 -0.000001166 -0.000000509 39 1 -0.000000631 -0.000001347 -0.000000948 40 1 -0.000000535 -0.000000609 -0.000000589 41 1 -0.000000330 0.000000045 -0.000000194 42 1 -0.000000160 0.000001038 0.000000365 43 1 0.000000195 0.000001391 0.000000735 44 1 0.000000649 0.000000468 0.000000559 45 1 0.000000538 0.000000054 0.000000363 46 1 -0.000000824 0.000000540 -0.000000242 47 1 -0.000000810 0.000001047 -0.000000001 48 1 -0.000000696 0.000001004 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000030 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -2.18D-11 DEPred=-1.01D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.62594037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 -0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 -0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 -0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85909 0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A47 2.20482 -0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 -0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 -0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00000 0.00000 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D12 -3.11437 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D13 0.03878 -0.00000 0.00000 -0.00000 -0.00000 0.03878 D14 -1.55467 0.00000 0.00000 0.00001 0.00001 -1.55466 D15 2.58234 0.00000 0.00000 0.00001 0.00001 2.58235 D16 0.54387 0.00000 0.00000 0.00001 0.00001 0.54388 D17 1.55453 0.00000 0.00000 0.00001 0.00001 1.55454 D18 -0.59164 0.00000 0.00000 0.00001 0.00001 -0.59163 D19 -2.63011 0.00000 0.00000 0.00001 0.00001 -2.63010 D20 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D23 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D24 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D25 3.13144 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12395 -0.00000 0.00000 -0.00000 -0.00000 -3.12396 D28 0.01391 -0.00000 0.00000 0.00000 0.00000 0.01391 D29 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D30 0.92947 0.00000 0.00000 0.00001 0.00001 0.92948 D31 3.04398 0.00000 0.00000 0.00001 0.00001 3.04399 D32 -1.12505 0.00000 0.00000 0.00001 0.00001 -1.12504 D33 3.05784 0.00000 0.00000 0.00001 0.00001 3.05785 D34 -1.11083 0.00000 0.00000 0.00000 0.00000 -1.11083 D35 1.00332 0.00000 0.00000 0.00000 0.00000 1.00333 D36 -1.13853 0.00000 0.00000 0.00001 0.00001 -1.13853 D37 0.97598 0.00000 0.00000 0.00000 0.00000 0.97598 D38 3.09013 0.00000 0.00000 0.00000 0.00000 3.09014 D39 -1.05805 -0.00000 0.00000 0.00000 0.00000 -1.05805 D40 1.07166 0.00000 0.00000 0.00000 0.00000 1.07166 D41 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D42 3.11578 -0.00000 0.00000 0.00000 0.00000 3.11578 D43 -1.03769 0.00000 0.00000 0.00000 0.00000 -1.03769 D44 1.02637 -0.00000 0.00000 0.00000 0.00000 1.02637 D45 1.00832 0.00000 0.00000 0.00000 0.00000 1.00832 D46 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D47 -1.08109 0.00000 0.00000 0.00000 0.00000 -1.08109 D48 -0.01084 0.00000 0.00000 -0.00000 -0.00000 -0.01084 D49 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D50 2.07153 0.00000 0.00000 -0.00000 -0.00000 2.07153 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.10965 -0.00000 0.00000 -0.00000 -0.00000 -2.10965 D53 1.04493 -0.00000 0.00000 -0.00000 -0.00000 1.04493 D54 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D55 3.10324 0.00000 0.00000 0.00000 0.00000 3.10324 D56 -1.09003 -0.00000 0.00000 0.00000 0.00000 -1.09003 D57 -1.13132 0.00000 0.00000 0.00000 0.00000 -1.13132 D58 0.96356 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05346 -0.00000 0.00000 0.00000 0.00000 3.05346 D60 3.08734 0.00000 0.00000 0.00000 0.00000 3.08734 D61 -1.10097 0.00000 0.00000 0.00000 0.00000 -1.10097 D62 0.98894 -0.00000 0.00000 0.00000 0.00000 0.98894 D63 2.36271 -0.00000 0.00000 -0.00001 -0.00001 2.36270 D64 -0.80737 -0.00000 0.00000 -0.00001 -0.00001 -0.80738 D65 -1.76927 -0.00000 0.00000 -0.00001 -0.00001 -1.76928 D66 1.34384 -0.00000 0.00000 -0.00001 -0.00001 1.34383 D67 0.30240 -0.00000 0.00000 -0.00001 -0.00001 0.30239 D68 -2.86768 -0.00000 0.00000 -0.00001 -0.00001 -2.86769 D69 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D70 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D71 3.10389 0.00000 0.00000 -0.00000 -0.00000 3.10389 D72 -0.02272 -0.00000 0.00000 -0.00000 -0.00000 -0.02272 D73 2.86931 -0.00000 0.00000 -0.00002 -0.00002 2.86928 D74 -0.27337 -0.00000 0.00000 -0.00002 -0.00002 -0.27340 D75 -0.28804 -0.00000 0.00000 -0.00002 -0.00002 -0.28806 D76 2.85247 -0.00000 0.00000 -0.00003 -0.00003 2.85244 D77 3.13057 -0.00000 0.00000 -0.00000 -0.00000 3.13057 D78 -0.02960 -0.00000 0.00000 -0.00000 -0.00000 -0.02960 D79 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D80 3.11307 -0.00000 0.00000 -0.00000 -0.00000 3.11307 D81 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D82 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D84 3.13965 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-0.00000 -0.00000 0.00080 D121 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.899870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965477 7.979476 6.699243 2 9 0 -1.993318 10.817162 2.790035 3 9 0 2.391340 9.345248 -0.041473 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110897 11.214547 5.090710 6 7 0 2.125527 10.941223 5.939048 7 7 0 2.681259 12.651172 4.565566 8 7 0 -0.489325 7.380098 6.492306 9 7 0 3.766275 4.199775 11.972320 10 6 0 3.039734 11.827515 5.584265 11 6 0 1.459747 12.231669 4.281612 12 6 0 -0.109700 10.439040 5.114165 13 6 0 -0.053191 9.196321 4.182570 14 6 0 -1.352524 8.344510 4.379676 15 6 0 -1.369736 7.119385 3.455922 16 6 0 -1.475305 7.895676 5.810242 17 6 0 -2.183644 7.277666 8.054300 18 6 0 -0.864027 7.030404 7.772166 19 6 0 2.981160 4.681829 11.262192 20 6 0 0.123641 6.433670 8.681928 21 6 0 -0.110564 6.362917 10.063668 22 6 0 0.820040 5.787062 10.912858 23 6 0 2.016330 5.273690 10.389925 24 6 0 2.265904 5.345653 9.012282 25 6 0 1.325482 5.920915 8.171941 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188361 9.284805 1.974632 28 6 0 1.303030 9.709460 0.659614 29 6 0 0.339178 10.493156 0.044167 30 6 0 -0.779364 10.860556 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997281 11.884502 6.084724 33 1 0 0.801771 12.632179 3.523101 34 1 0 0.898482 7.980576 5.330079 35 1 0 -2.210874 8.979435 4.143984 36 1 0 -2.733839 7.070026 8.960874 37 1 0 -1.020646 6.776326 10.485672 38 1 0 0.630865 5.739806 11.979828 39 1 0 3.190853 4.948614 8.607836 40 1 0 1.513975 5.969755 7.105378 41 1 0 1.960996 8.672038 2.421739 42 1 0 0.462299 10.806139 -0.986511 43 1 0 -1.565889 11.471803 0.357050 44 1 0 -0.941710 11.087862 4.836174 45 1 0 -0.251742 10.115175 6.146552 46 1 0 -0.490034 6.497021 3.635563 47 1 0 -2.265114 6.519458 3.637548 48 1 0 -1.371463 7.427371 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927419 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639016 4.246566 4.795765 0.000000 5 N 5.447007 3.884221 5.610090 2.852449 0.000000 6 N 5.938701 5.186190 6.195516 3.086656 1.350503 7 N 7.633017 5.326141 5.677851 4.515774 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384995 9 N 9.349223 12.699492 13.141444 9.011229 10.179127 10 C 7.218943 5.844668 6.183121 4.074174 2.083204 11 C 6.596112 4.018618 5.280942 3.827128 1.345686 12 C 4.088690 3.015389 5.833711 2.422628 1.446312 13 C 4.036801 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879163 2.439833 3.848522 15 C 3.715545 3.808650 5.597493 2.963574 5.059291 16 C 1.737227 4.233801 7.162036 2.932682 4.268614 17 C 1.714637 6.346396 9.526117 4.977103 5.927554 18 C 2.543225 6.358968 8.775470 4.072176 5.347672 19 C 8.188862 11.582970 12.242066 7.976606 9.179405 20 C 3.982864 7.642704 9.471930 4.748865 6.060388 21 C 4.699271 8.734461 10.829020 6.071505 7.054119 22 C 6.073827 9.959777 11.624416 6.958441 7.964898 23 C 6.764674 10.225737 11.204119 6.763246 8.012196 24 C 6.297184 9.316370 9.898635 5.606811 7.152391 25 C 4.981851 7.997036 8.962269 4.468942 6.128831 26 C 5.267965 2.374883 3.627077 2.359820 3.018214 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155924 30 C 6.931793 2.343703 3.610226 4.799942 4.715033 31 C 5.611421 1.354431 4.068847 3.688101 3.682624 32 H 8.006676 6.919644 6.823279 4.796611 3.125399 33 H 6.776997 3.412360 5.102630 4.320795 2.136033 34 H 4.099364 4.781271 5.739732 0.977974 3.249767 35 H 2.845820 2.292978 6.231552 3.357358 4.114143 36 H 2.448618 7.257317 10.605958 6.040880 6.851074 37 H 4.423459 8.746273 11.360537 6.574105 7.303896 38 H 6.770110 10.822116 12.673206 7.979468 8.812671 39 H 7.122447 9.755117 9.735510 5.795000 7.480529 40 H 4.926400 7.377035 7.952433 3.622008 5.632868 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125365 43 H 7.374184 2.555516 4.510069 5.769515 5.444162 44 H 4.150749 2.316429 6.159331 3.361936 2.072204 45 H 3.497290 3.846047 6.772763 2.721189 2.044555 46 H 4.208518 4.651709 5.471317 2.630698 5.189941 47 H 3.463543 4.388896 6.572887 3.945792 5.962633 48 H 4.611350 3.467521 4.882061 3.365632 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452545 6.445863 0.000000 9 N 9.194539 11.289968 7.632506 0.000000 10 C 1.321801 1.358184 5.749635 9.975847 0.000000 11 C 2.203544 1.322386 5.676600 11.356865 2.087248 12 C 2.434926 3.603324 3.376464 10.049174 3.473873 13 C 3.297987 4.422658 2.970481 10.011693 4.295825 14 C 4.612093 5.903668 2.477581 10.051326 5.733610 15 C 5.743625 6.945685 3.172180 10.364930 6.792625 16 C 4.717832 6.437467 1.305063 8.894102 5.991327 17 C 6.038617 8.044446 2.306737 7.760531 7.354310 18 C 5.252835 7.378644 1.378670 6.862467 6.560376 19 C 8.261234 10.413701 6.486658 1.163213 9.127053 20 C 5.643489 7.883095 2.462904 5.393121 6.869692 21 C 6.555416 8.807131 3.732659 4.832392 7.736359 22 C 7.280691 9.532485 4.877856 3.510305 8.355119 23 C 7.207161 9.422979 5.089862 2.592214 8.191114 24 C 6.385521 8.562501 4.252122 3.510836 7.373239 25 C 5.552421 7.755026 2.871221 4.833495 6.672529 26 C 4.023514 4.382583 4.427012 11.345340 4.659429 27 C 4.397567 4.502679 5.181884 11.508993 4.787735 28 C 5.483262 5.080319 6.531368 12.821916 5.635111 29 C 6.175875 5.530409 7.208054 13.915188 6.306045 30 C 5.916243 5.428594 6.690524 13.790192 6.208605 31 C 4.909031 4.873724 5.365997 12.571949 5.434532 32 H 2.101061 2.151171 6.370668 9.683603 1.081944 33 H 3.232408 2.149318 6.169884 12.299716 3.147119 34 H 3.262195 5.057395 1.907185 8.163213 4.410046 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908765 8.932593 3.350793 7.717424 8.207882 37 H 6.922180 9.124998 4.073551 5.635899 8.125576 38 H 8.110474 10.341295 5.835948 3.493214 9.152381 39 H 6.645955 8.713727 4.891962 3.494513 7.515590 40 H 5.142939 7.242550 2.525498 5.647372 6.241400 41 H 4.189002 4.576930 4.923688 10.699242 4.595898 42 H 7.123760 6.257275 8.281066 14.916153 7.131723 43 H 6.713179 6.094324 7.452677 14.704722 6.975820 44 H 3.262787 3.955133 4.085943 10.978863 4.118085 45 H 2.525237 4.187278 2.767063 9.223665 3.752611 46 H 5.647844 6.985384 2.990119 9.638207 6.683626 47 H 6.642788 7.932575 3.470413 10.546421 7.752843 48 H 6.086687 6.954840 4.179217 11.326917 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392953 1.554159 0.000000 14 C 4.798800 2.543843 1.566109 0.000000 15 C 5.901117 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969528 2.522578 1.504342 2.481249 17 C 7.214542 4.789564 4.817713 3.915581 4.672535 18 C 6.681097 4.387799 4.270112 3.670762 4.346680 19 C 10.394386 8.972019 8.927988 8.919925 9.263359 20 C 7.400320 5.369019 5.282776 4.933532 5.478277 21 C 8.386912 6.411892 6.528306 6.146294 6.769052 22 C 9.269067 7.492007 7.594890 7.344592 7.885183 23 C 9.275492 7.683391 7.628972 7.543355 7.934257 24 C 8.393232 6.839694 6.597876 6.599030 6.872929 25 C 7.414735 5.641205 5.342668 5.237060 5.562496 26 C 3.319251 2.518466 1.525002 2.538023 2.997930 27 C 3.752308 3.588020 2.534615 3.622774 3.664304 28 C 4.416443 4.729811 3.809707 4.770107 4.655266 29 C 4.715299 5.090117 4.354551 5.125932 5.093406 30 C 4.372069 4.400201 3.851722 4.424443 4.634113 31 C 3.676121 3.114037 2.564714 3.127943 3.614915 32 H 3.132223 4.460789 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601525 4.874302 5.925442 34 H 4.414305 2.665913 1.923667 2.470372 3.065768 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131679 5.747480 5.877005 4.951738 5.671659 37 H 8.625745 6.564936 6.820663 6.312886 7.046769 38 H 10.104151 8.352759 8.556440 8.275302 8.863556 39 H 8.646145 7.296860 6.939007 7.074724 7.214807 40 H 6.869364 5.155168 4.627045 4.613646 4.791239 41 H 4.047388 3.828738 2.726234 3.862668 3.817596 42 H 5.547987 6.138420 5.438442 6.176502 6.056709 43 H 5.013387 5.081065 4.701136 5.099706 5.346496 44 H 2.717136 1.091095 2.189655 2.811252 4.223400 45 H 3.299506 1.091278 2.177370 2.732915 4.179015 46 H 6.091404 4.227343 2.788596 2.170440 1.092467 47 H 6.849726 4.710554 3.515003 2.171264 1.092978 48 H 5.882961 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371907 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722658 3.028529 2.502843 3.717697 1.403233 22 C 5.979261 4.406288 3.774378 2.452348 2.424897 23 C 6.327703 5.206808 4.270265 1.429001 2.800907 24 C 5.545478 4.944582 3.764671 2.452416 2.425327 25 C 4.161936 3.764118 2.486913 3.718367 1.402650 26 C 3.865291 6.247905 5.756126 10.290410 6.763001 27 C 4.872032 7.236117 6.550270 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992565 8.553381 12.907194 9.546559 30 C 5.875450 8.224458 7.967936 12.730874 9.097429 31 C 4.534345 6.862828 6.616150 11.491683 7.770010 32 H 6.777556 7.956507 7.074041 8.928447 7.173710 33 H 5.731540 7.623338 7.225603 11.307136 8.092890 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607629 2.940740 37 H 4.829007 2.741437 2.729872 4.583051 2.163400 38 H 6.866406 5.069147 4.648093 2.675481 3.408060 39 H 6.187466 5.883546 4.634031 2.675958 3.408617 40 H 3.784488 4.035279 2.687839 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616586 43 H 6.521824 8.787494 8.671942 13.627234 9.876278 44 H 3.379878 5.139681 5.008897 9.885336 6.130766 45 H 2.556636 3.927239 3.540245 8.132815 4.485813 46 H 2.766988 4.796140 4.187584 8.573773 5.083936 47 H 2.690422 4.482099 4.395358 9.435860 5.582049 48 H 3.436362 5.706850 5.403190 10.241507 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036388 9.077337 9.031114 7.922401 6.712251 27 C 8.698111 9.605298 9.359046 8.136740 7.052744 28 C 10.081360 10.988517 10.717454 9.472962 8.413598 29 C 10.846729 11.853565 11.708560 10.518372 9.377574 30 C 10.332319 11.439312 11.457321 10.361686 9.131650 31 C 8.978970 10.109968 10.189791 9.146838 7.884965 32 H 7.949483 8.401459 8.133988 7.370537 6.859982 33 H 9.105769 10.072958 10.137840 9.239495 8.180896 34 H 5.103122 5.998756 5.846269 4.729829 3.535634 35 H 6.804420 8.074364 8.403189 7.546274 6.171288 36 H 2.932188 4.252798 5.275710 5.289002 4.291964 37 H 1.085010 2.132899 3.389736 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247574 9.040132 8.662784 7.388713 6.406042 42 H 11.923794 12.919525 12.745443 11.534547 10.415745 43 H 11.065130 12.224321 12.325075 11.274990 10.012237 44 H 7.095252 8.253989 8.567307 7.791125 6.554757 45 H 5.426156 6.526788 6.825712 6.107315 4.917485 46 H 6.440692 7.428281 7.307517 6.150606 4.920032 47 H 6.779499 7.936291 8.091804 7.127111 5.814752 48 H 7.831952 8.934988 8.935000 7.822201 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627565 5.616165 6.435962 7.197631 7.207253 33 H 3.174614 3.708386 4.122269 4.110036 3.623813 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059903 4.106816 36 H 7.302181 8.312429 9.600721 10.033390 9.220717 37 H 8.340705 9.143850 10.514474 11.166422 10.527521 38 H 10.055659 10.629289 12.014875 12.850659 12.390296 39 H 8.144549 8.173856 9.455357 10.592942 10.578259 40 H 5.893366 6.117200 7.455050 8.467704 8.313707 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463044 4.490916 5.717378 6.142569 5.438084 46 H 3.324186 3.653415 4.731925 5.436434 5.219760 47 H 4.007321 4.726407 5.637008 5.956929 5.402374 48 H 2.666400 3.192202 3.926325 4.232113 3.842872 31 32 33 34 35 31 C 0.000000 32 H 6.471498 0.000000 33 H 3.117140 4.163198 0.000000 34 H 4.434950 5.041099 4.991186 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860995 8.761244 8.544441 5.215891 5.207856 37 H 9.150443 8.404844 9.278450 5.631466 6.818163 38 H 11.044716 9.156544 10.911016 7.022238 8.942659 39 H 9.441077 7.424484 9.518373 5.019108 8.084068 40 H 7.126763 6.495597 7.597884 2.752075 5.630500 41 H 3.369655 5.280515 4.270775 3.172618 4.523839 42 H 3.390749 7.978805 4.877116 6.933497 6.066687 43 H 2.136509 7.995338 4.120214 6.556890 4.579167 44 H 2.813194 5.156272 2.673725 3.644924 2.556436 45 H 4.109457 4.603101 3.785194 2.558546 3.022976 46 H 4.246882 7.426933 6.270692 2.645808 3.063032 47 H 4.426062 8.601741 6.839901 3.873999 2.512152 48 H 3.062204 7.887409 5.749564 3.741660 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312206 0.000000 38 H 4.712198 2.456495 0.000000 39 H 6.302936 4.960194 4.306954 0.000000 40 H 4.764177 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804030 10.085847 7.324223 5.425739 42 H 11.096140 12.249470 13.922001 11.567503 9.485532 43 H 9.734759 11.177378 13.144219 11.543572 9.235693 44 H 6.030578 7.107208 9.061263 8.306255 6.113484 45 H 4.832613 5.528752 7.345064 6.678528 4.606692 46 H 5.807059 6.876304 8.453198 6.377303 4.041495 47 H 5.372209 6.965019 8.864998 7.545786 5.158443 48 H 6.702997 8.111931 9.924022 8.087202 5.702652 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494512 6.390541 6.054301 4.766686 4.410543 47 H 4.896100 6.869960 5.981329 4.904937 4.824722 48 H 3.557341 5.128180 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1659084760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000013 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1102 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1618 1399. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000053 0.000000709 0.000000372 2 9 0.000000332 0.000001105 0.000000671 3 9 -0.000000449 0.000000330 -0.000000123 4 8 -0.000000129 -0.000000065 -0.000000105 5 7 0.000000672 -0.000000346 0.000000433 6 7 0.000000649 -0.000000473 0.000000143 7 7 0.000001259 -0.000000547 0.000000462 8 7 -0.000000160 0.000000072 -0.000000150 9 7 -0.000000431 -0.000002052 -0.000001170 10 6 0.000000962 -0.000000724 0.000000123 11 6 0.000000856 -0.000000141 0.000000547 12 6 0.000000561 0.000000236 0.000000353 13 6 -0.000000009 0.000000310 0.000000187 14 6 -0.000000167 0.000000650 0.000000180 15 6 -0.000000681 0.000000839 -0.000000014 16 6 -0.000000175 0.000000437 0.000000147 17 6 -0.000000081 0.000000289 0.000000110 18 6 -0.000000152 -0.000000029 -0.000000098 19 6 -0.000000333 -0.000001727 -0.000000945 20 6 -0.000000170 -0.000000482 -0.000000351 21 6 -0.000000062 -0.000000650 -0.000000291 22 6 -0.000000139 -0.000001040 -0.000000504 23 6 -0.000000260 -0.000001330 -0.000000742 24 6 -0.000000448 -0.000001134 -0.000000782 25 6 -0.000000415 -0.000000700 -0.000000585 26 6 -0.000000021 0.000000526 0.000000198 27 6 -0.000000211 0.000000325 0.000000025 28 6 -0.000000287 0.000000547 0.000000048 29 6 -0.000000102 0.000000893 0.000000331 30 6 0.000000073 0.000001090 0.000000564 31 6 0.000000090 0.000000924 0.000000443 32 1 0.000001008 -0.000001151 0.000000088 33 1 0.000000894 0.000000224 0.000000577 34 1 -0.000000174 -0.000000134 -0.000000157 35 1 -0.000000023 0.000000955 0.000000395 36 1 0.000000015 0.000000294 0.000000125 37 1 0.000000140 -0.000000475 -0.000000118 38 1 0.000000020 -0.000001181 -0.000000492 39 1 -0.000000608 -0.000001330 -0.000000959 40 1 -0.000000507 -0.000000608 -0.000000562 41 1 -0.000000344 0.000000045 -0.000000169 42 1 -0.000000160 0.000001041 0.000000365 43 1 0.000000199 0.000001393 0.000000728 44 1 0.000000651 0.000000467 0.000000607 45 1 0.000000539 0.000000049 0.000000318 46 1 -0.000000791 0.000000538 -0.000000229 47 1 -0.000000790 0.000001041 -0.000000013 48 1 -0.000000693 0.000000989 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000027 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.00D-11 DEPred=-6.90D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.32610103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 -0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 -0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 -0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A22 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A23 1.87229 0.00000 0.00000 -0.00000 -0.00000 1.87229 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A27 1.94744 -0.00000 0.00000 0.00000 0.00000 1.94744 A28 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A29 1.88425 0.00000 0.00000 -0.00000 -0.00000 1.88425 A30 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A31 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A32 1.89039 0.00000 0.00000 -0.00000 -0.00000 1.89039 A33 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A34 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A35 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A36 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88899 -0.00000 0.00000 -0.00000 -0.00000 1.88899 A39 1.98195 0.00000 0.00000 -0.00000 -0.00000 1.98195 A40 2.14392 0.00000 0.00000 -0.00000 -0.00000 2.14392 A41 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A44 2.24932 0.00000 0.00000 0.00000 0.00000 2.24932 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 0.00000 0.00000 2.20482 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A50 2.07441 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A51 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A54 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A55 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A56 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A59 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A77 2.11965 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.661510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699242 2 9 0 -1.993319 10.817167 2.790036 3 9 0 2.391333 9.345241 -0.041476 4 8 0 1.083780 8.428250 4.480558 5 7 0 1.110903 11.214542 5.090712 6 7 0 2.125526 10.941217 5.939059 7 7 0 2.681281 12.651150 4.565566 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199793 11.972321 10 6 0 3.039742 11.827498 5.584274 11 6 0 1.459766 12.231653 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864030 7.030403 7.772166 19 6 0 2.981167 4.681843 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362891 10.063664 22 6 0 0.820029 5.787041 10.912855 23 6 0 2.016334 5.273699 10.389926 24 6 0 2.265921 5.345689 9.012286 25 6 0 1.325496 5.920947 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974629 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785695 31 6 0 -0.891914 10.436117 2.099971 32 1 0 3.997286 11.884482 6.084739 33 1 0 0.801800 12.632163 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070018 8.960872 37 1 0 -1.020672 6.776276 10.485667 38 1 0 0.630845 5.739764 11.979822 39 1 0 3.190881 4.948674 8.607843 40 1 0 1.513999 5.969807 7.105385 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462295 10.806137 -0.986513 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941704 11.087868 4.836171 45 1 0 -0.251745 10.115178 6.146550 46 1 0 -0.490044 6.497025 3.635560 47 1 0 -2.265124 6.519465 3.637550 48 1 0 -1.371475 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852445 0.000000 6 N 5.938701 5.186195 6.195531 3.086659 1.350503 7 N 7.633026 5.326150 5.677846 4.515763 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699489 13.141440 9.011226 10.179110 10 C 7.218945 5.844676 6.183131 4.074170 2.083204 11 C 6.596123 4.018626 5.280932 3.827117 1.345686 12 C 4.088699 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715540 3.808649 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714637 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179390 20 C 3.982864 7.642704 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054132 22 C 6.073827 9.959784 11.624420 6.958447 7.964906 23 C 6.764675 10.225736 11.204116 6.763244 8.012183 24 C 6.297186 9.316362 9.898624 5.606800 7.152359 25 C 4.981853 7.997027 8.962258 4.468929 6.128800 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683679 29 C 7.844068 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682628 32 H 8.006676 6.919652 6.823295 4.796608 3.125399 33 H 6.777013 3.412369 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292979 6.231553 3.357358 4.114143 36 H 2.448618 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746290 11.360550 6.574121 7.303927 38 H 6.770109 10.822127 12.673216 7.979478 8.812689 39 H 7.122449 9.755102 9.735491 5.794981 7.480482 40 H 4.926403 7.377020 7.952414 3.621981 5.632818 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877530 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150764 2.316429 6.159329 3.361936 2.072205 45 H 3.497297 3.846045 6.772764 2.721191 2.044554 46 H 4.208513 4.651707 5.471313 2.630699 5.189939 47 H 3.463535 4.388896 6.572886 3.945793 5.962632 48 H 4.611346 3.467518 4.882061 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194516 11.289937 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975815 0.000000 11 C 2.203544 1.322387 5.676592 11.356843 2.087248 12 C 2.434926 3.603325 3.376463 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364936 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038614 8.044450 2.306737 7.760532 7.354307 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261212 10.413673 6.486658 1.163213 9.127024 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555424 8.807142 3.732661 4.832392 7.736366 22 C 7.280694 9.532488 4.877858 3.510305 8.355119 23 C 7.207142 9.422956 5.089863 2.592214 8.191088 24 C 6.385481 8.562453 4.252120 3.510837 7.373189 25 C 5.552381 7.754982 2.871219 4.833496 6.672482 26 C 4.023522 4.382583 4.427012 11.345337 4.659435 27 C 4.397579 4.502674 5.181883 11.508990 4.787742 28 C 5.483276 5.080318 6.531367 12.821912 5.635122 29 C 6.175888 5.530413 7.208054 13.915185 6.306057 30 C 5.916254 5.428602 6.690524 13.790189 6.208616 31 C 4.909040 4.873730 5.365996 12.571946 5.434540 32 H 2.101061 2.151171 6.370655 9.683564 1.081944 33 H 3.232408 2.149318 6.169879 12.299697 3.147119 34 H 3.262191 5.057382 1.907183 8.163211 4.410036 35 H 5.086770 6.131262 3.322081 10.947799 6.144497 36 H 6.908763 8.932598 3.350793 7.717426 8.207881 37 H 6.922206 9.125031 4.073556 5.635898 8.125605 38 H 8.110488 10.341312 5.835950 3.493214 9.152395 39 H 6.645898 8.713657 4.891960 3.494514 7.515519 40 H 5.142879 7.242484 2.525493 5.647371 6.241331 41 H 4.189014 4.576920 4.923686 10.699238 4.595902 42 H 7.123773 6.257280 8.281066 14.916149 7.131736 43 H 6.713189 6.094335 7.452677 14.704719 6.975833 44 H 3.262785 3.955135 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985375 2.990122 9.638214 6.683623 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086692 6.954838 4.179219 11.326924 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554159 0.000000 14 C 4.798799 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214549 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387802 4.270113 3.670762 4.346681 19 C 10.394366 8.972014 8.927985 8.919926 9.263365 20 C 7.400313 5.369019 5.282776 4.933532 5.478279 21 C 8.386926 6.411907 6.528315 6.146297 6.769051 22 C 9.269074 7.492018 7.594897 7.344595 7.885183 23 C 9.275475 7.683387 7.628970 7.543356 7.934262 24 C 8.393194 6.839676 6.597866 6.599029 6.872937 25 C 7.414699 5.641187 5.342656 5.237058 5.562505 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372073 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127944 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131688 5.747488 5.877008 4.951738 5.671655 37 H 8.625780 6.564966 6.820680 6.312892 7.046765 38 H 10.104170 8.352777 8.556451 8.275306 8.863555 39 H 8.646089 7.296832 6.938990 7.074721 7.214819 40 H 6.869307 5.155135 4.627023 4.613642 4.791253 41 H 4.047375 3.828738 2.726233 3.862668 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056707 43 H 5.013394 5.081065 4.701136 5.099707 5.346494 44 H 2.717140 1.091095 2.189656 2.811255 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452348 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718367 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875451 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862830 6.616152 11.491680 7.770011 32 H 6.777550 7.956501 7.074028 8.928411 7.173691 33 H 5.731542 7.623349 7.225605 11.307119 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607631 2.940741 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408060 39 H 6.187465 5.883549 4.634032 2.675958 3.408617 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787497 8.671944 13.627232 9.876279 44 H 3.379885 5.139693 5.008904 9.885333 6.130770 45 H 2.556636 3.927246 3.540248 8.132812 4.485815 46 H 2.766988 4.796138 4.187585 8.573780 5.083940 47 H 2.690421 4.482094 4.395358 9.435867 5.582051 48 H 3.436362 5.706847 5.403191 10.241513 6.526175 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077343 9.031112 7.922391 6.712241 27 C 8.698118 9.605304 9.359043 8.136729 7.052732 28 C 10.081367 10.988523 10.717451 9.472951 8.413587 29 C 10.846737 11.853571 11.708558 10.518362 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131641 31 C 8.978979 10.109974 10.189789 9.146829 7.884956 32 H 7.949486 8.401455 8.133956 7.370480 6.859930 33 H 9.105785 10.072968 10.137827 9.239461 8.180864 34 H 5.103129 5.998761 5.846267 4.729819 3.535621 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932185 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411017 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388701 6.406030 42 H 11.923801 12.919530 12.745441 11.534537 10.415736 43 H 11.065139 12.224327 12.325074 11.274981 10.012229 44 H 7.095270 8.254003 8.567306 7.791111 6.554743 45 H 5.426174 6.526801 6.825711 6.107300 4.917467 46 H 6.440691 7.428283 7.307524 6.150618 4.920044 47 H 6.779493 7.936288 8.091810 7.127124 5.814766 48 H 7.831952 8.934990 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197647 7.207267 33 H 3.174603 3.708366 4.122249 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635679 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302183 8.312430 9.600722 10.033391 9.220720 37 H 8.340721 9.143865 10.514489 11.166437 10.527537 38 H 10.055670 10.629299 12.014885 12.850669 12.390307 39 H 8.144532 8.173838 9.455339 10.592925 10.578243 40 H 5.893346 6.117179 7.455031 8.467686 8.313690 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997077 4.937862 4.995763 4.060096 45 H 3.463044 4.490917 5.717379 6.142569 5.438082 46 H 3.324183 3.653412 4.731922 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835414 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761238 8.544455 5.215892 5.207856 37 H 9.150460 8.404869 9.278487 5.631480 6.818169 38 H 11.044727 9.156554 10.911038 7.022247 8.942662 39 H 9.441061 7.424404 9.518321 5.019092 8.084063 40 H 7.126746 6.495522 7.597833 2.752049 5.630496 41 H 3.369655 5.280523 4.270752 3.172618 4.523839 42 H 3.390749 7.978822 4.877103 6.933497 6.066688 43 H 2.136509 7.995352 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673731 3.644924 2.556438 45 H 4.109456 4.603098 3.785198 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874001 2.512153 48 H 3.062202 7.887413 5.749556 3.741664 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302942 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804043 10.085857 7.324203 5.425716 42 H 11.096141 12.249485 13.922012 11.567486 9.485515 43 H 9.734762 11.177394 13.144230 11.543557 9.235677 44 H 6.030592 7.107240 9.061285 8.306231 6.113457 45 H 4.832620 5.528784 7.345085 6.678502 4.606660 46 H 5.807056 6.876301 8.453197 6.377318 4.041513 47 H 5.372202 6.965006 8.864991 7.545805 5.158466 48 H 6.702993 8.111929 9.924022 8.087213 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089805 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410544 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661476925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000011 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 1482. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000749 0.000000289 2 9 0.000000300 0.000001109 0.000000680 3 9 -0.000000464 0.000000339 -0.000000118 4 8 -0.000000157 -0.000000039 -0.000000115 5 7 0.000000723 -0.000000051 0.000000306 6 7 0.000000837 -0.000000693 0.000000200 7 7 0.000000940 -0.000000532 0.000000420 8 7 -0.000000235 0.000000059 -0.000000049 9 7 -0.000000445 -0.000002039 -0.000001183 10 6 0.000000960 -0.000000773 0.000000225 11 6 0.000000958 -0.000000085 0.000000409 12 6 0.000000440 0.000000148 0.000000398 13 6 0.000000052 0.000000325 0.000000135 14 6 -0.000000207 0.000000679 0.000000187 15 6 -0.000000624 0.000000801 -0.000000027 16 6 -0.000000062 0.000000461 0.000000102 17 6 0.000000006 0.000000276 0.000000114 18 6 -0.000000122 -0.000000059 -0.000000095 19 6 -0.000000170 -0.000001853 -0.000000798 20 6 -0.000000196 -0.000000486 -0.000000271 21 6 -0.000000037 -0.000000612 -0.000000377 22 6 -0.000000183 -0.000000996 -0.000000484 23 6 -0.000000411 -0.000001238 -0.000000821 24 6 -0.000000446 -0.000001141 -0.000000914 25 6 -0.000000440 -0.000000738 -0.000000551 26 6 -0.000000032 0.000000540 0.000000240 27 6 -0.000000225 0.000000353 0.000000009 28 6 -0.000000246 0.000000508 0.000000106 29 6 -0.000000138 0.000000913 0.000000328 30 6 0.000000087 0.000001101 0.000000494 31 6 0.000000152 0.000000895 0.000000503 32 1 0.000001035 -0.000001148 0.000000107 33 1 0.000000930 0.000000168 0.000000654 34 1 -0.000000172 -0.000000143 -0.000000164 35 1 -0.000000048 0.000000931 0.000000395 36 1 0.000000046 0.000000285 0.000000148 37 1 0.000000150 -0.000000434 -0.000000122 38 1 0.000000052 -0.000001167 -0.000000478 39 1 -0.000000608 -0.000001370 -0.000000944 40 1 -0.000000530 -0.000000623 -0.000000574 41 1 -0.000000331 0.000000045 -0.000000188 42 1 -0.000000160 0.000001039 0.000000366 43 1 0.000000195 0.000001390 0.000000734 44 1 0.000000651 0.000000467 0.000000566 45 1 0.000000539 0.000000053 0.000000362 46 1 -0.000000815 0.000000537 -0.000000240 47 1 -0.000000805 0.000001047 -0.000000004 48 1 -0.000000695 0.000001000 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000035 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= 3.05D-11 DEPred=-5.66D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.63351372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 -0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 -0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 -0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 -0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 0.00000 0.00000 0.00000 0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64924 0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 -0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 -0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 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 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.165531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965476 7.979476 6.699242 2 9 0 -1.993319 10.817160 2.790034 3 9 0 2.391344 9.345253 -0.041471 4 8 0 1.083784 8.428251 4.480560 5 7 0 1.110894 11.214548 5.090711 6 7 0 2.125526 10.941223 5.939047 7 7 0 2.681253 12.651178 4.565570 8 7 0 -0.489325 7.380096 6.492305 9 7 0 3.766274 4.199773 11.972319 10 6 0 3.039730 11.827517 5.584266 11 6 0 1.459741 12.231673 4.281616 12 6 0 -0.109702 10.439038 5.114165 13 6 0 -0.053191 9.196320 4.182570 14 6 0 -1.352523 8.344508 4.379675 15 6 0 -1.369733 7.119383 3.455920 16 6 0 -1.475304 7.895674 5.810240 17 6 0 -2.183643 7.277668 8.054300 18 6 0 -0.864027 7.030403 7.772166 19 6 0 2.981159 4.681827 11.262191 20 6 0 0.123641 6.433670 8.681927 21 6 0 -0.110557 6.362930 10.063669 22 6 0 0.820046 5.787075 10.912860 23 6 0 2.016329 5.273688 10.389925 24 6 0 2.265898 5.345638 9.012279 25 6 0 1.325476 5.920901 8.171938 26 6 0 0.071830 9.645959 2.730735 27 6 0 1.188363 9.284807 1.974633 28 6 0 1.303033 9.709463 0.659615 29 6 0 0.339180 10.493158 0.044168 30 6 0 -0.779363 10.860556 0.785696 31 6 0 -0.891911 10.436114 2.099971 32 1 0 3.997278 11.884505 6.084724 33 1 0 0.801764 12.632184 3.523107 34 1 0 0.898482 7.980575 5.330079 35 1 0 -2.210874 8.979432 4.143982 36 1 0 -2.733837 7.070028 8.960875 37 1 0 -1.020634 6.776351 10.485674 38 1 0 0.630877 5.739829 11.979831 39 1 0 3.190841 4.948588 8.607832 40 1 0 1.513964 5.969731 7.105374 41 1 0 1.960998 8.672041 2.421740 42 1 0 0.462302 10.806142 -0.986510 43 1 0 -1.565889 11.471802 0.357050 44 1 0 -0.941712 11.087859 4.836174 45 1 0 -0.251744 10.115173 6.146552 46 1 0 -0.490031 6.497020 3.635562 47 1 0 -2.265111 6.519456 3.637546 48 1 0 -1.371459 7.427369 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927418 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639015 4.246566 4.795765 0.000000 5 N 5.447004 3.884220 5.610090 2.852449 0.000000 6 N 5.938699 5.186189 6.195512 3.086655 1.350503 7 N 7.633014 5.326140 5.677853 4.515777 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384996 9 N 9.349223 12.699492 13.141444 9.011229 10.179128 10 C 7.218940 5.844667 6.183119 4.074175 2.083204 11 C 6.596108 4.018617 5.280945 3.827131 1.345686 12 C 4.088687 3.015389 5.833710 2.422628 1.446312 13 C 4.036799 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715547 3.808651 5.597494 2.963574 5.059291 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346394 9.526117 4.977102 5.927551 18 C 2.543225 6.358967 8.775470 4.072176 5.347670 19 C 8.188862 11.582970 12.242067 7.976607 9.179406 20 C 3.982864 7.642703 9.471930 4.748865 6.060387 21 C 4.699271 8.734456 10.829017 6.071500 7.054108 22 C 6.073827 9.959773 11.624412 6.958437 7.964890 23 C 6.764674 10.225737 11.204119 6.763246 8.012196 24 C 6.297183 9.316374 9.898639 5.606816 7.152401 25 C 4.981850 7.997039 8.962273 4.468948 6.128842 26 C 5.267964 2.374883 3.627077 2.359820 3.018213 27 C 6.424967 3.624374 2.348508 2.650339 3.666040 28 C 7.595401 4.078187 1.344839 4.035987 4.683675 29 C 7.844065 3.617362 2.352956 4.949732 5.155923 30 C 6.931792 2.343703 3.610226 4.799942 4.715033 31 C 5.611420 1.354431 4.068847 3.688101 3.682623 32 H 8.006674 6.919643 6.823275 4.796611 3.125399 33 H 6.776992 3.412359 5.102636 4.320799 2.136033 34 H 4.099364 4.781272 5.739732 0.977974 3.249769 35 H 2.845820 2.292978 6.231553 3.357359 4.114143 36 H 2.448619 7.257316 10.605958 6.040879 6.851070 37 H 4.423459 8.746264 11.360529 6.574097 7.303878 38 H 6.770111 10.822110 12.673201 7.979462 8.812658 39 H 7.122446 9.755123 9.735517 5.795008 7.480547 40 H 4.926398 7.377043 7.952442 3.622020 5.632889 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877527 4.504718 2.597788 5.994119 6.125364 43 H 7.374183 2.555516 4.510069 5.769515 5.444161 44 H 4.150745 2.316429 6.159331 3.361936 2.072204 45 H 3.497286 3.846048 6.772763 2.721189 2.044555 46 H 4.208520 4.651710 5.471318 2.630698 5.189941 47 H 3.463546 4.388896 6.572888 3.945792 5.962633 48 H 4.611352 3.467521 4.882062 3.365631 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452546 6.445865 0.000000 9 N 9.194541 11.289972 7.632506 0.000000 10 C 1.321801 1.358184 5.749637 9.975850 0.000000 11 C 2.203544 1.322386 5.676601 11.356867 2.087248 12 C 2.434926 3.603324 3.376464 10.049175 3.473873 13 C 3.297986 4.422659 2.970481 10.011693 4.295825 14 C 4.612092 5.903669 2.477581 10.051326 5.733610 15 C 5.743624 6.945687 3.172179 10.364929 6.792625 16 C 4.717832 6.437468 1.305063 8.894102 5.991327 17 C 6.038615 8.044443 2.306737 7.760531 7.354307 18 C 5.252834 7.378643 1.378670 6.862467 6.560376 19 C 8.261236 10.413704 6.486658 1.163213 9.127057 20 C 5.643489 7.883095 2.462904 5.393121 6.869692 21 C 6.555405 8.807120 3.732658 4.832393 7.736348 22 C 7.280682 9.532475 4.877855 3.510305 8.355110 23 C 7.207162 9.422982 5.089862 2.592215 8.191116 24 C 6.385534 8.562515 4.252122 3.510837 7.373253 25 C 5.552434 7.755040 2.871223 4.833496 6.672544 26 C 4.023511 4.382585 4.427012 11.345340 4.659428 27 C 4.397564 4.502680 5.181884 11.508994 4.787733 28 C 5.483259 5.080321 6.531368 12.821916 5.635109 29 C 6.175872 5.530410 7.208054 13.915189 6.306043 30 C 5.916241 5.428594 6.690524 13.790192 6.208603 31 C 4.909029 4.873724 5.365996 12.571949 5.434530 32 H 2.101061 2.151171 6.370670 9.683608 1.081944 33 H 3.232408 2.149318 6.169885 12.299719 3.147119 34 H 3.262195 5.057398 1.907185 8.163213 4.410048 35 H 5.086772 6.131260 3.322082 10.947799 6.144497 36 H 6.908763 8.932588 3.350793 7.717423 8.207878 37 H 6.922160 9.124976 4.073549 5.635899 8.125555 38 H 8.110459 10.341279 5.835947 3.493214 9.152364 39 H 6.645975 8.713751 4.891964 3.494513 7.515615 40 H 5.142963 7.242576 2.525500 5.647372 6.241426 41 H 4.188999 4.576932 4.923688 10.699242 4.595897 42 H 7.123757 6.257275 8.281066 14.916153 7.131721 43 H 6.713177 6.094323 7.452677 14.704722 6.975819 44 H 3.262787 3.955132 4.085943 10.978863 4.118085 45 H 2.525238 4.187277 2.767063 9.223665 3.752611 46 H 5.647843 6.985386 2.990117 9.638205 6.683627 47 H 6.642788 7.932576 3.470413 10.546421 7.752843 48 H 6.086686 6.954842 4.179216 11.326916 6.993683 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392954 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901119 3.918873 2.564171 1.534455 0.000000 16 C 5.454545 2.969527 2.522577 1.504342 2.481249 17 C 7.214538 4.789560 4.817711 3.915581 4.672537 18 C 6.681095 4.387797 4.270111 3.670762 4.346680 19 C 10.394389 8.972019 8.927988 8.919925 9.263358 20 C 7.400320 5.369018 5.282776 4.933532 5.478277 21 C 8.386901 6.411883 6.528301 6.146293 6.769054 22 C 9.269058 7.491999 7.594886 7.344591 7.885184 23 C 9.275493 7.683390 7.628971 7.543354 7.934256 24 C 8.393244 6.839700 6.597880 6.599031 6.872926 25 C 7.414747 5.641212 5.342672 5.237061 5.562493 26 C 3.319253 2.518465 1.525002 2.538023 2.997930 27 C 3.752311 3.588020 2.534615 3.622774 3.664305 28 C 4.416445 4.729811 3.809707 4.770107 4.655267 29 C 4.715300 5.090117 4.354551 5.125932 5.093407 30 C 4.372070 4.400201 3.851722 4.424443 4.634114 31 C 3.676122 3.114037 2.564714 3.127943 3.614916 32 H 3.132222 4.460790 5.220233 6.637706 7.643416 33 H 1.081055 2.858693 3.601528 4.874303 5.925444 34 H 4.414308 2.665914 1.923667 2.470372 3.065767 35 H 4.906060 2.736170 2.168899 1.093365 2.154236 36 H 8.131674 5.747476 5.877004 4.951739 5.671661 37 H 8.625725 6.564921 6.820654 6.312883 7.046771 38 H 10.104136 8.352748 8.556434 8.275301 8.863558 39 H 8.646166 7.296872 6.939014 7.074725 7.214803 40 H 6.869386 5.155183 4.627055 4.613648 4.791234 41 H 4.047391 3.828738 2.726234 3.862669 3.817597 42 H 5.547988 6.138419 5.438442 6.176502 6.056710 43 H 5.013388 5.081065 4.701136 5.099706 5.346497 44 H 2.717135 1.091095 2.189655 2.811251 4.223400 45 H 3.299505 1.091278 2.177370 2.732915 4.179014 46 H 6.091407 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882963 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610911 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229909 0.000000 21 C 4.722657 3.028530 2.502843 3.717697 1.403233 22 C 5.979260 4.406289 3.774378 2.452349 2.424897 23 C 6.327703 5.206808 4.270265 1.429002 2.800907 24 C 5.545479 4.944581 3.764671 2.452417 2.425327 25 C 4.161936 3.764116 2.486912 3.718368 1.402650 26 C 3.865291 6.247904 5.756126 10.290410 6.763000 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579276 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224457 7.967935 12.730875 9.097428 31 C 4.534345 6.862826 6.616150 11.491683 7.770010 32 H 6.777556 7.956505 7.074040 8.928451 7.173711 33 H 5.731540 7.623333 7.225601 11.307138 8.092889 34 H 2.423350 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491717 1.080604 2.216030 6.607628 2.940739 37 H 4.829005 2.741440 2.729871 4.583051 2.163400 38 H 6.866405 5.069149 4.648093 2.675482 3.408060 39 H 6.187467 5.883544 4.634031 2.675958 3.408617 40 H 3.784489 4.035277 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269194 9.752749 6.897545 42 H 7.643361 10.059195 9.629629 13.924172 10.616585 43 H 6.521823 8.787493 8.671942 13.627234 9.876278 44 H 3.379877 5.139677 5.008895 9.885336 6.130764 45 H 2.556635 3.927235 3.540242 8.132815 4.485812 46 H 2.766988 4.796142 4.187584 8.573771 5.083936 47 H 2.690423 4.482102 4.395359 9.435860 5.582049 48 H 3.436362 5.706851 5.403191 10.241506 6.526172 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036384 9.077333 9.031114 7.922405 6.712256 27 C 8.698107 9.605295 9.359046 8.136744 7.052748 28 C 10.081356 10.988513 10.717454 9.472966 8.413602 29 C 10.846725 11.853561 11.708560 10.518376 9.377578 30 C 10.332314 11.439308 11.457320 10.361690 9.131654 31 C 8.978966 10.109964 10.189791 9.146842 7.884969 32 H 7.949472 8.401449 8.133991 7.370553 6.859998 33 H 9.105758 10.072949 10.137841 9.239506 8.180906 34 H 5.103117 5.998753 5.846268 4.729833 3.535639 35 H 6.804418 8.074362 8.403189 7.546275 6.171289 36 H 2.932190 4.252799 5.275709 5.288999 4.291962 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247570 9.040128 8.662784 7.388717 6.406047 42 H 11.923790 12.919521 12.745443 11.534551 10.415749 43 H 11.065126 12.224317 12.325075 11.274993 10.012241 44 H 7.095243 8.253982 8.567306 7.791131 6.554763 45 H 5.426147 6.526780 6.825712 6.107322 4.917492 46 H 6.440694 7.428282 7.307516 6.150602 4.920029 47 H 6.779503 7.936294 8.091803 7.127106 5.814748 48 H 7.831953 8.934989 8.934999 7.822199 6.539984 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627564 5.616163 6.435959 7.197628 7.207251 33 H 3.174618 3.708391 4.122275 4.110040 3.623816 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044026 5.002129 5.059903 4.106816 36 H 7.302180 8.312429 9.600721 10.033389 9.220716 37 H 8.340696 9.143842 10.514467 11.166414 10.527513 38 H 10.055653 10.629283 12.014869 12.850653 12.390290 39 H 8.144556 8.173864 9.455364 10.592949 10.578265 40 H 5.893375 6.117209 7.455059 8.467712 8.313715 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745764 3.997079 4.937864 4.995766 4.060098 45 H 3.463043 4.490916 5.717378 6.142569 5.438084 46 H 3.324187 3.653416 4.731927 5.436435 5.219761 47 H 4.007321 4.726408 5.637009 5.956929 5.402375 48 H 2.666400 3.192203 3.926326 4.232114 3.842873 31 32 33 34 35 31 C 0.000000 32 H 6.471496 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041100 4.991189 0.000000 35 H 2.835413 7.123698 4.775360 3.474570 0.000000 36 H 7.860994 8.761241 8.544435 5.215891 5.207856 37 H 9.150435 8.404823 9.278430 5.631459 6.818159 38 H 11.044710 9.156527 10.911001 7.022233 8.942657 39 H 9.441084 7.424511 9.518391 5.019115 8.084070 40 H 7.126772 6.495624 7.597905 2.752087 5.630503 41 H 3.369655 5.280513 4.270781 3.172618 4.523839 42 H 3.390749 7.978802 4.877121 6.933497 6.066687 43 H 2.136509 7.995336 4.120216 6.556890 4.579166 44 H 2.813194 5.156272 2.673723 3.644924 2.556436 45 H 4.109457 4.603101 3.785193 2.558546 3.022976 46 H 4.246883 7.426933 6.270696 2.645807 3.063032 47 H 4.426062 8.601741 6.839903 3.873998 2.512152 48 H 3.062205 7.887408 5.749567 3.741659 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312212 0.000000 38 H 4.712200 2.456496 0.000000 39 H 6.302933 4.960195 4.306954 0.000000 40 H 4.764173 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804023 10.085842 7.324231 5.425749 42 H 11.096140 12.249463 13.921995 11.567510 9.485540 43 H 9.734758 11.177370 13.144213 11.543579 9.235700 44 H 6.030574 7.107192 9.061252 8.306266 6.113498 45 H 4.832608 5.528735 7.345053 6.678540 4.606708 46 H 5.807061 6.876307 8.453200 6.377298 4.041488 47 H 5.372212 6.965026 8.865004 7.545779 5.158433 48 H 6.702999 8.111932 9.924023 8.087199 5.702647 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482343 5.996189 4.538674 0.000000 45 H 4.566518 7.201936 6.089807 1.771797 0.000000 46 H 3.494514 6.390542 6.054302 4.766686 4.410543 47 H 4.896101 6.869960 5.981329 4.904937 4.824722 48 H 3.557342 5.128181 4.538686 4.413867 4.739029 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722066 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658852182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3130 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3592 3405. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000056 0.000000714 0.000000369 2 9 0.000000343 0.000001102 0.000000665 3 9 -0.000000444 0.000000325 -0.000000124 4 8 -0.000000146 -0.000000059 -0.000000103 5 7 0.000000789 -0.000000264 0.000000417 6 7 0.000000599 -0.000000486 0.000000164 7 7 0.000001186 -0.000000501 0.000000349 8 7 -0.000000136 0.000000048 -0.000000089 9 7 -0.000000390 -0.000002082 -0.000001132 10 6 0.000000952 -0.000000815 0.000000197 11 6 0.000000774 -0.000000166 0.000000532 12 6 0.000000593 0.000000253 0.000000341 13 6 0.000000005 0.000000300 0.000000198 14 6 -0.000000156 0.000000621 0.000000159 15 6 -0.000000694 0.000000849 -0.000000016 16 6 -0.000000245 0.000000464 0.000000146 17 6 -0.000000041 0.000000294 0.000000088 18 6 -0.000000128 -0.000000038 -0.000000104 19 6 -0.000000485 -0.000001626 -0.000001084 20 6 -0.000000183 -0.000000464 -0.000000400 21 6 -0.000000024 -0.000000674 -0.000000261 22 6 -0.000000061 -0.000001075 -0.000000527 23 6 -0.000000234 -0.000001344 -0.000000734 24 6 -0.000000461 -0.000001138 -0.000000678 25 6 -0.000000396 -0.000000710 -0.000000552 26 6 -0.000000005 0.000000518 0.000000189 27 6 -0.000000218 0.000000320 0.000000040 28 6 -0.000000295 0.000000556 0.000000035 29 6 -0.000000091 0.000000886 0.000000329 30 6 0.000000061 0.000001091 0.000000587 31 6 0.000000077 0.000000930 0.000000430 32 1 0.000001048 -0.000001146 0.000000108 33 1 0.000000937 0.000000216 0.000000614 34 1 -0.000000174 -0.000000127 -0.000000165 35 1 -0.000000019 0.000000961 0.000000398 36 1 -0.000000009 0.000000291 0.000000134 37 1 0.000000122 -0.000000480 -0.000000112 38 1 0.000000012 -0.000001182 -0.000000518 39 1 -0.000000627 -0.000001313 -0.000000959 40 1 -0.000000498 -0.000000607 -0.000000565 41 1 -0.000000352 0.000000046 -0.000000166 42 1 -0.000000160 0.000001043 0.000000363 43 1 0.000000200 0.000001394 0.000000725 44 1 0.000000651 0.000000459 0.000000625 45 1 0.000000535 0.000000052 0.000000311 46 1 -0.000000787 0.000000540 -0.000000227 47 1 -0.000000787 0.000001038 -0.000000016 48 1 -0.000000693 0.000000984 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 4.55D-12 DEPred=-1.17D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.55873985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 -0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 -0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A3 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A4 2.11220 -0.00000 0.00000 -0.00000 -0.00000 2.11220 A5 2.25726 0.00000 0.00000 0.00000 0.00000 2.25726 A6 1.78781 0.00000 0.00000 0.00000 0.00000 1.78781 A7 1.78491 -0.00000 0.00000 -0.00000 -0.00000 1.78491 A8 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A9 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A10 2.12149 0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A13 2.14612 0.00000 0.00000 0.00000 0.00000 2.14612 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96963 -0.00000 0.00000 -0.00000 -0.00000 1.96963 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85909 0.00000 0.00000 -0.00000 -0.00000 1.85909 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A19 1.91187 0.00000 0.00000 -0.00000 -0.00000 1.91187 A20 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A21 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0.00000 0.00000 0.00000 2.09543 A59 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A60 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A63 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A64 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A65 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A66 2.10010 -0.00000 0.00000 -0.00000 -0.00000 2.10010 A67 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A68 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 A69 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A70 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 A71 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A72 2.06960 -0.00000 0.00000 -0.00000 -0.00000 2.06960 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 A76 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A77 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0.00682 D84 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D85 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D86 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D87 -3.11696 -0.00000 0.00000 -0.00000 -0.00000 -3.11697 D88 0.01523 -0.00000 0.00000 -0.00000 -0.00000 0.01523 D89 3.13869 -0.00000 0.00000 -0.00000 -0.00000 3.13869 D90 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D91 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D92 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D93 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D94 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D95 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00367 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13289 -0.00000 0.00000 0.00000 0.00000 -3.13289 D99 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.12900 -0.00000 0.00000 0.00000 0.00000 -3.12900 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D104 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D105 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D106 3.12949 0.00000 0.00000 -0.00000 -0.00000 3.12949 D107 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D108 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D109 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D112 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D116 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D119 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D121 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.153750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965481 7.979471 6.699242 2 9 0 -1.993319 10.817167 2.790035 3 9 0 2.391333 9.345241 -0.041476 4 8 0 1.083780 8.428251 4.480558 5 7 0 1.110903 11.214542 5.090712 6 7 0 2.125525 10.941218 5.939059 7 7 0 2.681280 12.651150 4.565565 8 7 0 -0.489327 7.380103 6.492307 9 7 0 3.766284 4.199792 11.972321 10 6 0 3.039742 11.827498 5.584274 11 6 0 1.459766 12.231654 4.281607 12 6 0 -0.109699 10.439042 5.114163 13 6 0 -0.053194 9.196322 4.182570 14 6 0 -1.352528 8.344514 4.379678 15 6 0 -1.369745 7.119390 3.455922 16 6 0 -1.475308 7.895679 5.810243 17 6 0 -2.183648 7.277661 8.054299 18 6 0 -0.864029 7.030403 7.772166 19 6 0 2.981166 4.681843 11.262192 20 6 0 0.123640 6.433672 8.681927 21 6 0 -0.110577 6.362892 10.063664 22 6 0 0.820029 5.787041 10.912855 23 6 0 2.016334 5.273699 10.389925 24 6 0 2.265921 5.345688 9.012286 25 6 0 1.325495 5.920946 8.171944 26 6 0 0.071826 9.645959 2.730733 27 6 0 1.188356 9.284801 1.974630 28 6 0 1.303024 9.709456 0.659611 29 6 0 0.339173 10.493154 0.044165 30 6 0 -0.779366 10.860558 0.785695 31 6 0 -0.891914 10.436116 2.099970 32 1 0 3.997286 11.884482 6.084739 33 1 0 0.801799 12.632163 3.523088 34 1 0 0.898478 7.980577 5.330079 35 1 0 -2.210877 8.979442 4.143988 36 1 0 -2.733843 7.070019 8.960872 37 1 0 -1.020671 6.776276 10.485667 38 1 0 0.630845 5.739764 11.979822 39 1 0 3.190880 4.948673 8.607842 40 1 0 1.513999 5.969806 7.105384 41 1 0 1.960989 8.672033 2.421736 42 1 0 0.462295 10.806137 -0.986513 43 1 0 -1.565891 11.471806 0.357050 44 1 0 -0.941705 11.087868 4.836171 45 1 0 -0.251744 10.115178 6.146550 46 1 0 -0.490043 6.497025 3.635560 47 1 0 -2.265123 6.519464 3.637551 48 1 0 -1.371475 7.427377 2.407524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927425 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639017 4.246566 4.795765 0.000000 5 N 5.447014 3.884226 5.610093 2.852445 0.000000 6 N 5.938701 5.186195 6.195531 3.086659 1.350503 7 N 7.633025 5.326150 5.677846 4.515763 2.192192 8 N 2.556052 5.270884 7.406099 2.760510 4.384989 9 N 9.349224 12.699490 13.141440 9.011226 10.179111 10 C 7.218945 5.844676 6.183130 4.074170 2.083204 11 C 6.596122 4.018626 5.280932 3.827117 1.345686 12 C 4.088698 3.015389 5.833711 2.422628 1.446312 13 C 4.036804 2.886239 4.882669 1.404080 2.500611 14 C 2.848729 3.008586 5.879162 2.439833 3.848521 15 C 3.715541 3.808649 5.597492 2.963576 5.059291 16 C 1.737227 4.233802 7.162036 2.932682 4.268614 17 C 1.714636 6.346400 9.526117 4.977104 5.927558 18 C 2.543225 6.358970 8.775470 4.072176 5.347670 19 C 8.188863 11.582968 12.242063 7.976604 9.179391 20 C 3.982864 7.642704 9.471929 4.748864 6.060382 21 C 4.699270 8.734470 10.829027 6.071513 7.054132 22 C 6.073827 9.959784 11.624420 6.958448 7.964906 23 C 6.764675 10.225736 11.204116 6.763244 8.012184 24 C 6.297186 9.316362 9.898624 5.606800 7.152360 25 C 4.981853 7.997027 8.962258 4.468929 6.128801 26 C 5.267967 2.374883 3.627077 2.359820 3.018217 27 C 6.424968 3.624374 2.348508 2.650339 3.666042 28 C 7.595402 4.078187 1.344839 4.035987 4.683678 29 C 7.844068 3.617362 2.352956 4.949732 5.155928 30 C 6.931796 2.343703 3.610226 4.799942 4.715038 31 C 5.611425 1.354431 4.068847 3.688101 3.682629 32 H 8.006675 6.919652 6.823294 4.796608 3.125399 33 H 6.777012 3.412369 5.102606 4.320780 2.136033 34 H 4.099365 4.781271 5.739733 0.977974 3.249761 35 H 2.845821 2.292978 6.231553 3.357358 4.114143 36 H 2.448617 7.257322 10.605958 6.040881 6.851079 37 H 4.423457 8.746290 11.360550 6.574121 7.303927 38 H 6.770109 10.822127 12.673216 7.979478 8.812689 39 H 7.122449 9.755102 9.735492 5.794981 7.480483 40 H 4.926403 7.377020 7.952414 3.621982 5.632819 41 H 6.561007 4.513734 2.589559 2.251150 3.782913 42 H 8.877529 4.504718 2.597788 5.994119 6.125370 43 H 7.374189 2.555516 4.510069 5.769515 5.444168 44 H 4.150763 2.316429 6.159329 3.361936 2.072205 45 H 3.497296 3.846045 6.772764 2.721191 2.044554 46 H 4.208514 4.651707 5.471313 2.630699 5.189939 47 H 3.463536 4.388896 6.572886 3.945792 5.962632 48 H 4.611346 3.467518 4.882062 3.365634 5.263488 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452536 6.445853 0.000000 9 N 9.194517 11.289938 7.632506 0.000000 10 C 1.321801 1.358184 5.749624 9.975816 0.000000 11 C 2.203544 1.322387 5.676593 11.356843 2.087248 12 C 2.434925 3.603324 3.376463 10.049169 3.473873 13 C 3.297990 4.422654 2.970480 10.011690 4.295825 14 C 4.612092 5.903666 2.477581 10.051327 5.733608 15 C 5.743627 6.945681 3.172183 10.364936 6.792624 16 C 4.717828 6.437465 1.305063 8.894103 5.991322 17 C 6.038614 8.044449 2.306737 7.760532 7.354307 18 C 5.252827 7.378638 1.378670 6.862467 6.560367 19 C 8.261213 10.413674 6.486658 1.163213 9.127024 20 C 5.643477 7.883082 2.462904 5.393122 6.869677 21 C 6.555424 8.807142 3.732661 4.832392 7.736366 22 C 7.280694 9.532488 4.877858 3.510305 8.355119 23 C 7.207142 9.422956 5.089863 2.592214 8.191088 24 C 6.385482 8.562454 4.252120 3.510837 7.373190 25 C 5.552382 7.754983 2.871219 4.833496 6.672483 26 C 4.023522 4.382583 4.427012 11.345337 4.659435 27 C 4.397579 4.502674 5.181883 11.508990 4.787742 28 C 5.483276 5.080318 6.531367 12.821912 5.635121 29 C 6.175888 5.530413 7.208054 13.915185 6.306057 30 C 5.916254 5.428601 6.690524 13.790189 6.208616 31 C 4.909040 4.873730 5.365996 12.571947 5.434540 32 H 2.101061 2.151171 6.370655 9.683565 1.081944 33 H 3.232408 2.149318 6.169879 12.299698 3.147119 34 H 3.262191 5.057382 1.907183 8.163211 4.410037 35 H 5.086770 6.131261 3.322081 10.947799 6.144497 36 H 6.908762 8.932598 3.350793 7.717427 8.207880 37 H 6.922206 9.125031 4.073556 5.635898 8.125605 38 H 8.110488 10.341313 5.835950 3.493214 9.152395 39 H 6.645899 8.713659 4.891960 3.494514 7.515520 40 H 5.142880 7.242485 2.525493 5.647371 6.241332 41 H 4.189013 4.576920 4.923686 10.699238 4.595902 42 H 7.123773 6.257280 8.281066 14.916150 7.131736 43 H 6.713189 6.094335 7.452678 14.704720 6.975832 44 H 3.262785 3.955135 4.085946 10.978860 4.118085 45 H 2.525234 4.187278 2.767062 9.223662 3.752609 46 H 5.647846 6.985375 2.990122 9.638214 6.683623 47 H 6.642789 7.932571 3.470416 10.546428 7.752841 48 H 6.086692 6.954838 4.179219 11.326924 6.993685 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392948 1.554160 0.000000 14 C 4.798798 2.543843 1.566109 0.000000 15 C 5.901113 3.918873 2.564170 1.534455 0.000000 16 C 5.454545 2.969530 2.522578 1.504342 2.481249 17 C 7.214548 4.789571 4.817715 3.915581 4.672532 18 C 6.681095 4.387802 4.270113 3.670762 4.346681 19 C 10.394367 8.972015 8.927985 8.919926 9.263365 20 C 7.400313 5.369020 5.282776 4.933532 5.478279 21 C 8.386926 6.411908 6.528315 6.146297 6.769051 22 C 9.269075 7.492018 7.594897 7.344595 7.885183 23 C 9.275476 7.683388 7.628970 7.543355 7.934262 24 C 8.393195 6.839677 6.597866 6.599029 6.872937 25 C 7.414700 5.641187 5.342657 5.237058 5.562504 26 C 3.319248 2.518466 1.525002 2.538023 2.997928 27 C 3.752299 3.588020 2.534615 3.622774 3.664303 28 C 4.416435 4.729811 3.809707 4.770107 4.655265 29 C 4.715297 5.090117 4.354551 5.125932 5.093405 30 C 4.372072 4.400200 3.851722 4.424443 4.634112 31 C 3.676124 3.114037 2.564714 3.127943 3.614914 32 H 3.132223 4.460789 5.220234 6.637704 7.643416 33 H 1.081055 2.858694 3.601518 4.874300 5.925435 34 H 4.414293 2.665912 1.923667 2.470373 3.065770 35 H 4.906061 2.736169 2.168898 1.093365 2.154236 36 H 8.131688 5.747488 5.877007 4.951738 5.671655 37 H 8.625779 6.564966 6.820680 6.312892 7.046765 38 H 10.104170 8.352777 8.556451 8.275306 8.863555 39 H 8.646090 7.296833 6.938990 7.074721 7.214818 40 H 6.869308 5.155136 4.627024 4.613642 4.791252 41 H 4.047375 3.828738 2.726233 3.862667 3.817595 42 H 5.547985 6.138419 5.438442 6.176502 6.056708 43 H 5.013394 5.081065 4.701136 5.099707 5.346495 44 H 2.717140 1.091095 2.189656 2.811254 4.223402 45 H 3.299507 1.091278 2.177370 2.732913 4.179014 46 H 6.091396 4.227343 2.788595 2.170440 1.092467 47 H 6.849724 4.710555 3.515002 2.171265 1.092978 48 H 5.882957 4.241238 2.831575 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740327 6.610912 5.699259 0.000000 20 C 3.597314 2.535708 1.469437 4.229909 0.000000 21 C 4.722660 3.028527 2.502843 3.717697 1.403233 22 C 5.979262 4.406287 3.774378 2.452349 2.424897 23 C 6.327704 5.206809 4.270265 1.429001 2.800908 24 C 5.545478 4.944585 3.764671 2.452416 2.425327 25 C 4.161935 3.764120 2.486913 3.718368 1.402650 26 C 3.865292 6.247907 5.756127 10.290408 6.763001 27 C 4.872032 7.236118 6.550269 10.519516 7.365487 28 C 6.126820 8.529473 7.903283 11.853598 8.745242 29 C 6.579276 8.992567 8.553382 12.907192 9.546559 30 C 5.875450 8.224460 7.967937 12.730872 9.097429 31 C 4.534346 6.862830 6.616152 11.491681 7.770011 32 H 6.777550 7.956501 7.074028 8.928412 7.173691 33 H 5.731542 7.623349 7.225604 11.307120 8.092886 34 H 2.423350 4.173124 3.158014 7.099944 3.772025 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491717 1.080604 2.216031 6.607632 2.940741 37 H 4.829011 2.741433 2.729872 4.583050 2.163401 38 H 6.866408 5.069145 4.648093 2.675482 3.408061 39 H 6.187465 5.883549 4.634032 2.675958 3.408618 40 H 3.784486 4.035284 2.687840 4.592437 2.152616 41 H 4.888031 7.130782 6.269193 9.752746 6.897544 42 H 7.643361 10.059197 9.629630 13.924169 10.616585 43 H 6.521825 8.787497 8.671944 13.627232 9.876279 44 H 3.379884 5.139693 5.008904 9.885334 6.130770 45 H 2.556636 3.927245 3.540248 8.132813 4.485815 46 H 2.766988 4.796138 4.187585 8.573780 5.083939 47 H 2.690421 4.482094 4.395358 9.435866 5.582050 48 H 3.436362 5.706847 5.403191 10.241513 6.526174 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428488 1.401915 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036397 9.077343 9.031112 7.922391 6.712241 27 C 8.698118 9.605304 9.359044 8.136729 7.052733 28 C 10.081367 10.988523 10.717451 9.472952 8.413588 29 C 10.846737 11.853571 11.708558 10.518363 9.377564 30 C 10.332327 11.439318 11.457319 10.361677 9.131641 31 C 8.978979 10.109974 10.189790 9.146829 7.884956 32 H 7.949487 8.401455 8.133957 7.370480 6.859930 33 H 9.105785 10.072968 10.137827 9.239462 8.180865 34 H 5.103129 5.998762 5.846267 4.729819 3.535622 35 H 6.804423 8.074366 8.403189 7.546271 6.171285 36 H 2.932185 4.252796 5.275712 5.289007 4.291970 37 H 1.085009 2.132898 3.389735 3.875451 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874958 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142704 1.084191 41 H 8.247581 9.040137 8.662782 7.388701 6.406031 42 H 11.923801 12.919530 12.745441 11.534538 10.415736 43 H 11.065139 12.224327 12.325074 11.274981 10.012229 44 H 7.095270 8.254003 8.567306 7.791112 6.554743 45 H 5.426174 6.526801 6.825711 6.107300 4.917468 46 H 6.440691 7.428282 7.307524 6.150617 4.920043 47 H 6.779493 7.936287 8.091809 7.127123 5.814765 48 H 7.831952 8.934990 8.935005 7.822209 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627573 5.616176 6.435977 7.197646 7.207267 33 H 3.174603 3.708366 4.122249 4.110022 3.623808 34 H 3.195848 3.611658 4.996594 5.879350 5.635678 35 H 2.766273 4.044026 5.002130 5.059904 4.106817 36 H 7.302182 8.312430 9.600722 10.033391 9.220720 37 H 8.340721 9.143865 10.514489 11.166437 10.527537 38 H 10.055670 10.629299 12.014885 12.850669 12.390307 39 H 8.144532 8.173838 9.455339 10.592926 10.578243 40 H 5.893346 6.117179 7.455031 8.467686 8.313690 41 H 2.147777 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745763 3.997078 4.937862 4.995764 4.060096 45 H 3.463044 4.490917 5.717378 6.142569 5.438082 46 H 3.324183 3.653412 4.731922 5.436430 5.219756 47 H 4.007320 4.726406 5.637007 5.956928 5.402374 48 H 2.666399 3.192202 3.926325 4.232112 3.842870 31 32 33 34 35 31 C 0.000000 32 H 6.471508 0.000000 33 H 3.117138 4.163198 0.000000 34 H 4.434950 5.041090 4.991173 0.000000 35 H 2.835413 7.123697 4.775364 3.474570 0.000000 36 H 7.860998 8.761238 8.544455 5.215892 5.207856 37 H 9.150460 8.404869 9.278487 5.631480 6.818169 38 H 11.044727 9.156555 10.911038 7.022247 8.942662 39 H 9.441061 7.424405 9.518322 5.019092 8.084063 40 H 7.126746 6.495524 7.597834 2.752049 5.630496 41 H 3.369655 5.280523 4.270752 3.172617 4.523839 42 H 3.390749 7.978822 4.877103 6.933497 6.066688 43 H 2.136509 7.995352 4.120216 6.556890 4.579168 44 H 2.813193 5.156272 2.673731 3.644924 2.556438 45 H 4.109456 4.603098 3.785197 2.558546 3.022971 46 H 4.246879 7.426931 6.270680 2.645811 3.063032 47 H 4.426061 8.601739 6.839897 3.874000 2.512153 48 H 3.062202 7.887413 5.749556 3.741663 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312194 0.000000 38 H 4.712193 2.456494 0.000000 39 H 6.302943 4.960194 4.306954 0.000000 40 H 4.764185 4.301309 4.959135 2.472251 0.000000 41 H 8.207813 8.804043 10.085857 7.324204 5.425716 42 H 11.096141 12.249485 13.922012 11.567486 9.485515 43 H 9.734762 11.177394 13.144230 11.543557 9.235678 44 H 6.030591 7.107240 9.061285 8.306231 6.113458 45 H 4.832620 5.528784 7.345085 6.678503 4.606661 46 H 5.807056 6.876300 8.453197 6.377318 4.041513 47 H 5.372202 6.965006 8.864991 7.545804 5.158465 48 H 6.702993 8.111929 9.924022 8.087212 5.702663 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482342 5.996186 4.538672 0.000000 45 H 4.566520 7.201936 6.089806 1.771797 0.000000 46 H 3.494509 6.390537 6.054298 4.766687 4.410543 47 H 4.896099 6.869959 5.981329 4.904940 4.824721 48 H 3.557342 5.128179 4.538683 4.413867 4.739028 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293384 0.0722067 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1661498122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2851 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3464 3389. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000020 0.000000732 0.000000279 2 9 0.000000288 0.000001113 0.000000686 3 9 -0.000000475 0.000000344 -0.000000111 4 8 -0.000000142 -0.000000041 -0.000000124 5 7 0.000000537 -0.000000014 0.000000205 6 7 0.000001016 -0.000000764 0.000000334 7 7 0.000000824 -0.000000634 0.000000478 8 7 -0.000000195 0.000000070 -0.000000126 9 7 -0.000000378 -0.000002078 -0.000001122 10 6 0.000000964 -0.000000664 0.000000131 11 6 0.000001202 0.000000044 0.000000387 12 6 0.000000354 0.000000049 0.000000396 13 6 0.000000056 0.000000324 0.000000129 14 6 -0.000000210 0.000000686 0.000000222 15 6 -0.000000612 0.000000795 -0.000000021 16 6 -0.000000146 0.000000497 0.000000038 17 6 -0.000000037 0.000000287 0.000000104 18 6 -0.000000186 -0.000000075 0.000000015 19 6 -0.000000488 -0.000001662 -0.000001087 20 6 -0.000000188 -0.000000487 -0.000000260 21 6 -0.000000024 -0.000000627 -0.000000295 22 6 0.000000008 -0.000001078 -0.000000552 23 6 -0.000000306 -0.000001301 -0.000000710 24 6 -0.000000462 -0.000001169 -0.000000706 25 6 -0.000000356 -0.000000784 -0.000000548 26 6 -0.000000033 0.000000545 0.000000254 27 6 -0.000000206 0.000000353 -0.000000015 28 6 -0.000000243 0.000000504 0.000000108 29 6 -0.000000139 0.000000911 0.000000335 30 6 0.000000099 0.000001101 0.000000470 31 6 0.000000145 0.000000908 0.000000503 32 1 0.000000994 -0.000001161 0.000000096 33 1 0.000000914 0.000000144 0.000000668 34 1 -0.000000167 -0.000000151 -0.000000151 35 1 -0.000000045 0.000000925 0.000000397 36 1 0.000000063 0.000000284 0.000000150 37 1 0.000000136 -0.000000416 -0.000000133 38 1 0.000000034 -0.000001147 -0.000000518 39 1 -0.000000649 -0.000001351 -0.000000960 40 1 -0.000000544 -0.000000615 -0.000000608 41 1 -0.000000328 0.000000044 -0.000000188 42 1 -0.000000161 0.000001038 0.000000370 43 1 0.000000195 0.000001389 0.000000736 44 1 0.000000649 0.000000486 0.000000553 45 1 0.000000543 0.000000050 0.000000394 46 1 -0.000000820 0.000000537 -0.000000243 47 1 -0.000000805 0.000001050 -0.000000003 48 1 -0.000000696 0.000001005 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000047 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -2.68D-11 DEPred=-1.15D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.23951642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 0.00000 0.00000 3.28288 R2 3.24019 0.00000 0.00000 0.00000 0.00000 3.24019 R3 2.55950 0.00000 0.00000 0.00000 0.00000 2.55950 R4 2.54138 -0.00000 0.00000 -0.00000 -0.00000 2.54138 R5 2.65333 0.00000 0.00000 -0.00000 -0.00000 2.65333 R6 1.84810 0.00000 0.00000 0.00000 0.00000 1.84810 R7 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R8 2.54298 0.00000 0.00000 0.00000 0.00000 2.54298 R9 2.73313 0.00000 0.00000 0.00000 0.00000 2.73313 R10 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49895 -0.00000 0.00000 -0.00000 -0.00000 2.49895 R13 2.46621 0.00000 0.00000 -0.00000 -0.00000 2.46621 R14 2.60531 0.00000 0.00000 -0.00000 -0.00000 2.60531 R15 2.19815 0.00000 0.00000 -0.00000 -0.00000 2.19815 R16 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93694 -0.00000 0.00000 -0.00000 -0.00000 2.93694 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R21 2.95952 0.00000 0.00000 0.00000 0.00000 2.95952 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88184 R23 2.89970 0.00000 0.00000 -0.00000 -0.00000 2.89970 R24 2.84279 -0.00000 0.00000 -0.00000 -0.00000 2.84279 R25 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R26 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59253 -0.00000 0.00000 -0.00000 -0.00000 2.59253 R30 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R34 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R35 2.61763 -0.00000 0.00000 0.00000 0.00000 2.61763 R36 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R37 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 -0.00000 0.00000 0.00000 0.00000 2.64924 R40 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R41 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63802 0.00000 0.00000 0.00000 0.00000 2.63802 R44 2.63954 0.00000 0.00000 -0.00000 -0.00000 2.63954 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R48 2.62936 -0.00000 0.00000 -0.00000 -0.00000 2.62936 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56434 0.00000 0.00000 -0.00000 -0.00000 1.56434 A2 1.85598 0.00000 0.00000 0.00000 0.00000 1.85598 A3 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A4 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A5 2.25726 0.00000 0.00000 -0.00000 -0.00000 2.25726 A6 1.78781 -0.00000 0.00000 -0.00000 -0.00000 1.78781 A7 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A8 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A9 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15147 0.00000 0.00000 -0.00000 -0.00000 2.15147 A12 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A13 2.14612 -0.00000 0.00000 -0.00000 -0.00000 2.14612 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96963 0.00000 0.00000 0.00000 0.00000 1.96963 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85909 -0.00000 0.00000 0.00000 0.00000 1.85909 A18 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A19 1.91187 -0.00000 0.00000 0.00000 0.00000 1.91187 A20 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A21 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A23 1.87229 -0.00000 0.00000 0.00000 0.00000 1.87229 A24 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A25 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A26 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A27 1.94744 0.00000 0.00000 -0.00000 -0.00000 1.94744 A28 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A29 1.88425 -0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A31 1.90188 -0.00000 0.00000 -0.00000 -0.00000 1.90188 A32 1.89039 -0.00000 0.00000 0.00000 0.00000 1.89039 A33 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A34 1.92558 -0.00000 0.00000 -0.00000 -0.00000 1.92558 A35 1.93112 -0.00000 0.00000 -0.00000 -0.00000 1.93112 A36 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A39 1.98195 -0.00000 0.00000 0.00000 0.00000 1.98195 A40 2.14392 -0.00000 0.00000 0.00000 0.00000 2.14392 A41 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10540 0.00000 0.00000 0.00000 0.00000 2.10540 A44 2.24932 -0.00000 0.00000 -0.00000 -0.00000 2.24932 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A47 2.20482 0.00000 0.00000 -0.00000 -0.00000 2.20482 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A50 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 A51 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A54 2.09035 0.00000 0.00000 -0.00000 -0.00000 2.09035 A55 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A56 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A59 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A60 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A63 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A64 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A65 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A66 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A67 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A68 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 A69 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A70 2.08690 0.00000 0.00000 0.00000 0.00000 2.08690 A71 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A72 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A75 2.06188 0.00000 0.00000 -0.00000 -0.00000 2.06188 A76 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A77 2.11965 -0.00000 0.00000 0.00000 0.00000 2.11965 A78 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08276 A79 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 A80 2.08133 -0.00000 0.00000 -0.00000 -0.00000 2.08133 A81 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A82 2.05229 0.00000 0.00000 -0.00000 -0.00000 2.05229 A83 2.14783 -0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D2 3.11674 0.00000 0.00000 0.00001 0.00001 3.11674 D3 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D4 -3.11248 -0.00000 0.00000 0.00000 0.00000 -3.11247 D5 1.28194 -0.00000 0.00000 0.00000 0.00000 1.28194 D6 -0.82085 0.00000 0.00000 0.00000 0.00000 -0.82085 D7 -2.92008 -0.00000 0.00000 0.00000 0.00000 -2.92008 D8 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D9 3.11646 0.00000 0.00000 0.00000 0.00000 3.11647 D10 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D11 -3.13229 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D121 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D122 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D123 -0.00362 0.00000 0.00000 -0.00000 -0.00000 -0.00362 D124 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.812494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979478 6.699242 2 9 0 -1.993319 10.817158 2.790034 3 9 0 2.391347 9.345256 -0.041469 4 8 0 1.083785 8.428251 4.480561 5 7 0 1.110891 11.214550 5.090711 6 7 0 2.125526 10.941226 5.939044 7 7 0 2.681245 12.651186 4.565569 8 7 0 -0.489325 7.380094 6.492304 9 7 0 3.766272 4.199767 11.972318 10 6 0 3.039727 11.827524 5.584263 11 6 0 1.459734 12.231678 4.281617 12 6 0 -0.109703 10.439037 5.114166 13 6 0 -0.053190 9.196319 4.182570 14 6 0 -1.352522 8.344506 4.379675 15 6 0 -1.369730 7.119381 3.455920 16 6 0 -1.475304 7.895673 5.810240 17 6 0 -2.183642 7.277670 8.054301 18 6 0 -0.864026 7.030403 7.772166 19 6 0 2.981157 4.681822 11.262190 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110552 6.362939 10.063670 22 6 0 0.820051 5.787082 10.912861 23 6 0 2.016328 5.273685 10.389924 24 6 0 2.265892 5.345624 9.012278 25 6 0 1.325470 5.920889 8.171936 26 6 0 0.071832 9.645959 2.730735 27 6 0 1.188365 9.284808 1.974634 28 6 0 1.303035 9.709465 0.659617 29 6 0 0.339182 10.493159 0.044169 30 6 0 -0.779361 10.860556 0.785697 31 6 0 -0.891910 10.436113 2.099971 32 1 0 3.997275 11.884513 6.084719 33 1 0 0.801754 12.632189 3.523110 34 1 0 0.898484 7.980574 5.330079 35 1 0 -2.210873 8.979430 4.143981 36 1 0 -2.733836 7.070032 8.960876 37 1 0 -1.020624 6.776370 10.485677 38 1 0 0.630886 5.739845 11.979833 39 1 0 3.190830 4.948566 8.607829 40 1 0 1.513954 5.969711 7.105371 41 1 0 1.961000 8.672043 2.421741 42 1 0 0.462304 10.806143 -0.986509 43 1 0 -1.565888 11.471801 0.357050 44 1 0 -0.941715 11.087857 4.836176 45 1 0 -0.251743 10.115172 6.146553 46 1 0 -0.490028 6.497018 3.635563 47 1 0 -2.265108 6.519453 3.637545 48 1 0 -1.371455 7.427367 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927416 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795765 0.000000 5 N 5.447001 3.884218 5.610088 2.852451 0.000000 6 N 5.938699 5.186188 6.195508 3.086655 1.350503 7 N 7.633011 5.326136 5.677853 4.515781 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384998 9 N 9.349222 12.699492 13.141444 9.011229 10.179133 10 C 7.218939 5.844665 6.183115 4.074177 2.083204 11 C 6.596103 4.018614 5.280947 3.827135 1.345687 12 C 4.088683 3.015389 5.833710 2.422629 1.446312 13 C 4.036798 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715549 3.808651 5.597495 2.963574 5.059292 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346393 9.526118 4.977101 5.927549 18 C 2.543225 6.358966 8.775470 4.072176 5.347671 19 C 8.188862 11.582970 12.242066 7.976607 9.179411 20 C 3.982864 7.642703 9.471930 4.748865 6.060390 21 C 4.699272 8.734453 10.829014 6.071497 7.054104 22 C 6.073828 9.959770 11.624410 6.958435 7.964887 23 C 6.764673 10.225737 11.204119 6.763246 8.012201 24 C 6.297183 9.316377 9.898642 5.606819 7.152412 25 C 4.981850 7.997042 8.962277 4.468952 6.128853 26 C 5.267963 2.374883 3.627077 2.359820 3.018212 27 C 6.424967 3.624374 2.348508 2.650339 3.666039 28 C 7.595400 4.078187 1.344839 4.035987 4.683673 29 C 7.844064 3.617362 2.352956 4.949732 5.155921 30 C 6.931791 2.343703 3.610226 4.799942 4.715030 31 C 5.611419 1.354431 4.068847 3.688101 3.682621 32 H 8.006674 6.919640 6.823270 4.796613 3.125399 33 H 6.776986 3.412355 5.102642 4.320804 2.136033 34 H 4.099363 4.781272 5.739732 0.977974 3.249771 35 H 2.845819 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257314 10.605958 6.040879 6.851068 37 H 4.423460 8.746258 11.360524 6.574091 7.303866 38 H 6.770111 10.822106 12.673197 7.979457 8.812651 39 H 7.122445 9.755128 9.735523 5.795015 7.480564 40 H 4.926397 7.377048 7.952449 3.622029 5.632908 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877527 4.504718 2.597788 5.994119 6.125362 43 H 7.374182 2.555516 4.510069 5.769515 5.444159 44 H 4.150739 2.316430 6.159332 3.361936 2.072204 45 H 3.497284 3.846049 6.772762 2.721188 2.044555 46 H 4.208522 4.651711 5.471320 2.630698 5.189942 47 H 3.463550 4.388896 6.572889 3.945792 5.962633 48 H 4.611354 3.467522 4.882063 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452550 6.445869 0.000000 9 N 9.194549 11.289982 7.632505 0.000000 10 C 1.321801 1.358184 5.749642 9.975861 0.000000 11 C 2.203544 1.322386 5.676604 11.356874 2.087248 12 C 2.434926 3.603325 3.376465 10.049176 3.473873 13 C 3.297985 4.422661 2.970481 10.011693 4.295826 14 C 4.612093 5.903670 2.477580 10.051326 5.733611 15 C 5.743625 6.945688 3.172178 10.364926 6.792626 16 C 4.717834 6.437469 1.305063 8.894102 5.991329 17 C 6.038616 8.044442 2.306737 7.760530 7.354308 18 C 5.252837 7.378645 1.378670 6.862466 6.560379 19 C 8.261243 10.413714 6.486657 1.163213 9.127067 20 C 5.643494 7.883099 2.462904 5.393121 6.869698 21 C 6.555402 8.807116 3.732657 4.832392 7.736345 22 C 7.280681 9.532474 4.877855 3.510305 8.355110 23 C 7.207169 9.422990 5.089862 2.592214 8.191125 24 C 6.385549 8.562533 4.252123 3.510836 7.373272 25 C 5.552449 7.755057 2.871223 4.833495 6.672561 26 C 4.023509 4.382584 4.427012 11.345340 4.659426 27 C 4.397561 4.502681 5.181884 11.508994 4.787731 28 C 5.483255 5.080320 6.531368 12.821916 5.635105 29 C 6.175868 5.530407 7.208054 13.915189 6.306038 30 C 5.916238 5.428590 6.690524 13.790192 6.208599 31 C 4.909027 4.873721 5.365996 12.571949 5.434527 32 H 2.101061 2.151171 6.370675 9.683621 1.081944 33 H 3.232408 2.149318 6.169887 12.299725 3.147119 34 H 3.262197 5.057403 1.907185 8.163213 4.410052 35 H 5.086772 6.131260 3.322082 10.947799 6.144498 36 H 6.908763 8.932586 3.350793 7.717422 8.207879 37 H 6.922150 9.124964 4.073547 5.635899 8.125545 38 H 8.110453 10.341272 5.835946 3.493214 9.152359 39 H 6.645997 8.713776 4.891965 3.494513 7.515641 40 H 5.142986 7.242600 2.525501 5.647372 6.241452 41 H 4.188995 4.576935 4.923689 10.699242 4.595896 42 H 7.123752 6.257272 8.281067 14.916153 7.131716 43 H 6.713174 6.094319 7.452677 14.704722 6.975814 44 H 3.262788 3.955131 4.085942 10.978864 4.118085 45 H 2.525239 4.187277 2.767063 9.223665 3.752612 46 H 5.647843 6.985389 2.990116 9.638202 6.683629 47 H 6.642789 7.932577 3.470412 10.546418 7.752844 48 H 6.086685 6.954842 4.179215 11.326913 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392956 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901120 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969526 2.522577 1.504342 2.481249 17 C 7.214535 4.789557 4.817710 3.915581 4.672538 18 C 6.681096 4.387796 4.270110 3.670762 4.346680 19 C 10.394395 8.972020 8.927988 8.919924 9.263356 20 C 7.400323 5.369017 5.282776 4.933531 5.478276 21 C 8.386896 6.411877 6.528298 6.146292 6.769054 22 C 9.269056 7.491995 7.594883 7.344590 7.885184 23 C 9.275499 7.683391 7.628972 7.543354 7.934254 24 C 8.393257 6.839706 6.597883 6.599032 6.872923 25 C 7.414760 5.641219 5.342676 5.237061 5.562490 26 C 3.319254 2.518465 1.525002 2.538023 2.997931 27 C 3.752313 3.588020 2.534615 3.622774 3.664306 28 C 4.416446 4.729811 3.809707 4.770107 4.655268 29 C 4.715300 5.090117 4.354551 5.125932 5.093408 30 C 4.372068 4.400201 3.851722 4.424443 4.634115 31 C 3.676120 3.114037 2.564714 3.127943 3.614916 32 H 3.132222 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601530 4.874303 5.925446 34 H 4.414312 2.665914 1.923667 2.470372 3.065766 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131671 5.747473 5.877002 4.951739 5.671663 37 H 8.625713 6.564910 6.820648 6.312881 7.046773 38 H 10.104129 8.352740 8.556429 8.275299 8.863559 39 H 8.646186 7.296882 6.939020 7.074726 7.214799 40 H 6.869407 5.155195 4.627063 4.613649 4.791229 41 H 4.047395 3.828738 2.726234 3.862669 3.817598 42 H 5.547988 6.138419 5.438442 6.176502 6.056711 43 H 5.013384 5.081065 4.701136 5.099706 5.346497 44 H 2.717134 1.091095 2.189655 2.811250 4.223399 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091410 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882964 4.241237 2.831574 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028531 2.502843 3.717697 1.403233 22 C 5.979259 4.406290 3.774378 2.452348 2.424897 23 C 6.327703 5.206807 4.270264 1.429001 2.800907 24 C 5.545479 4.944580 3.764670 2.452416 2.425327 25 C 4.161937 3.764115 2.486912 3.718367 1.402650 26 C 3.865291 6.247903 5.756125 10.290410 6.763000 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224456 7.967935 12.730875 9.097428 31 C 4.534344 6.862825 6.616149 11.491683 7.770010 32 H 6.777559 7.956507 7.074045 8.928464 7.173719 33 H 5.731539 7.623329 7.225600 11.307143 8.092891 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491718 1.080604 2.216030 6.607627 2.940739 37 H 4.829004 2.741442 2.729871 4.583051 2.163400 38 H 6.866404 5.069150 4.648093 2.675481 3.408060 39 H 6.187468 5.883543 4.634031 2.675957 3.408617 40 H 3.784489 4.035275 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616585 43 H 6.521823 8.787492 8.671941 13.627234 9.876278 44 H 3.379875 5.139672 5.008892 9.885336 6.130763 45 H 2.556635 3.927232 3.540241 8.132815 4.485811 46 H 2.766988 4.796143 4.187584 8.573768 5.083935 47 H 2.690423 4.482104 4.395360 9.435857 5.582049 48 H 3.436362 5.706852 5.403191 10.241504 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036381 9.077331 9.031114 7.922408 6.712259 27 C 8.698104 9.605292 9.359046 8.136748 7.052752 28 C 10.081353 10.988511 10.717454 9.472969 8.413606 29 C 10.846722 11.853559 11.708560 10.518379 9.377581 30 C 10.332311 11.439305 11.457321 10.361693 9.131657 31 C 8.978963 10.109961 10.189791 9.146845 7.884972 32 H 7.949471 8.401451 8.134003 7.370574 6.860017 33 H 9.105752 10.072945 10.137845 9.239518 8.180918 34 H 5.103115 5.998750 5.846268 4.729836 3.535643 35 H 6.804417 8.074362 8.403189 7.546276 6.171290 36 H 2.932192 4.252801 5.275708 5.288998 4.291960 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247568 9.040126 8.662785 7.388721 6.406051 42 H 11.923787 12.919518 12.745443 11.534554 10.415752 43 H 11.065123 12.224314 12.325075 11.274996 10.012244 44 H 7.095236 8.253976 8.567306 7.791136 6.554768 45 H 5.426140 6.526775 6.825712 6.107327 4.917498 46 H 6.440694 7.428282 7.307513 6.150598 4.920024 47 H 6.779505 7.936295 8.091801 7.127102 5.814743 48 H 7.831953 8.934988 8.934997 7.822196 6.539981 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627561 5.616159 6.435954 7.197622 7.207245 33 H 3.174621 3.708397 4.122280 4.110043 3.623816 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302179 8.312429 9.600720 10.033389 9.220716 37 H 8.340690 9.143837 10.514461 11.166409 10.527507 38 H 10.055649 10.629278 12.014865 12.850649 12.390286 39 H 8.144562 8.173870 9.455370 10.592955 10.578271 40 H 5.893382 6.117217 7.455065 8.467718 8.313721 41 H 2.147778 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324188 3.653418 4.731928 5.436437 5.219762 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232115 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471492 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041104 4.991194 0.000000 35 H 2.835412 7.123698 4.775359 3.474570 0.000000 36 H 7.860993 8.761242 8.544430 5.215890 5.207856 37 H 9.150429 8.404813 9.278417 5.631453 6.818158 38 H 11.044705 9.156522 10.910993 7.022229 8.942655 39 H 9.441089 7.424541 9.518410 5.019121 8.084071 40 H 7.126778 6.495652 7.597923 2.752097 5.630504 41 H 3.369655 5.280510 4.270787 3.172618 4.523839 42 H 3.390749 7.978795 4.877124 6.933497 6.066686 43 H 2.136509 7.995330 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673722 3.644924 2.556435 45 H 4.109458 4.603102 3.785193 2.558546 3.022978 46 H 4.246884 7.426935 6.270699 2.645806 3.063032 47 H 4.426062 8.601742 6.839903 3.873997 2.512151 48 H 3.062205 7.887408 5.749569 3.741658 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712202 2.456496 0.000000 39 H 6.302930 4.960195 4.306954 0.000000 40 H 4.764171 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804017 10.085837 7.324237 5.425757 42 H 11.096139 12.249457 13.921991 11.567515 9.485546 43 H 9.734757 11.177364 13.144209 11.543584 9.235706 44 H 6.030569 7.107180 9.061244 8.306274 6.113507 45 H 4.832605 5.528723 7.345044 6.678549 4.606719 46 H 5.807062 6.876309 8.453201 6.377292 4.041481 47 H 5.372215 6.965031 8.865006 7.545772 5.158425 48 H 6.703000 8.111933 9.924024 8.087195 5.702643 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494515 6.390544 6.054303 4.766685 4.410542 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557342 5.128182 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1658337275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-360.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2615 2524. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20989309 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 0.000000032 0.000000719 0.000000387 2 9 0.000000356 0.000001098 0.000000660 3 9 -0.000000436 0.000000321 -0.000000130 4 8 -0.000000148 -0.000000057 -0.000000100 5 7 0.000000848 -0.000000311 0.000000470 6 7 0.000000509 -0.000000421 0.000000091 7 7 0.000001282 -0.000000450 0.000000325 8 7 -0.000000122 0.000000042 -0.000000074 9 7 -0.000000409 -0.000002072 -0.000001149 10 6 0.000000943 -0.000000879 0.000000242 11 6 0.000000644 -0.000000249 0.000000565 12 6 0.000000659 0.000000309 0.000000334 13 6 0.000000006 0.000000319 0.000000214 14 6 -0.000000150 0.000000607 0.000000149 15 6 -0.000000707 0.000000854 -0.000000019 16 6 -0.000000238 0.000000439 0.000000216 17 6 -0.000000034 0.000000298 0.000000075 18 6 -0.000000110 -0.000000027 -0.000000163 19 6 -0.000000389 -0.000001679 -0.000000998 20 6 -0.000000187 -0.000000455 -0.000000430 21 6 -0.000000056 -0.000000665 -0.000000261 22 6 -0.000000130 -0.000001046 -0.000000507 23 6 -0.000000216 -0.000001356 -0.000000728 24 6 -0.000000464 -0.000001122 -0.000000750 25 6 -0.000000405 -0.000000694 -0.000000586 26 6 -0.000000006 0.000000511 0.000000171 27 6 -0.000000227 0.000000317 0.000000055 28 6 -0.000000302 0.000000564 0.000000027 29 6 -0.000000090 0.000000885 0.000000326 30 6 0.000000055 0.000001088 0.000000607 31 6 0.000000074 0.000000929 0.000000424 32 1 0.000001071 -0.000001140 0.000000115 33 1 0.000000929 0.000000240 0.000000589 34 1 -0.000000181 -0.000000125 -0.000000167 35 1 -0.000000016 0.000000966 0.000000395 36 1 -0.000000020 0.000000292 0.000000135 37 1 0.000000124 -0.000000492 -0.000000115 38 1 0.000000003 -0.000001188 -0.000000502 39 1 -0.000000611 -0.000001312 -0.000000966 40 1 -0.000000497 -0.000000605 -0.000000543 41 1 -0.000000357 0.000000047 -0.000000163 42 1 -0.000000160 0.000001043 0.000000360 43 1 0.000000201 0.000001395 0.000000723 44 1 0.000000655 0.000000450 0.000000638 45 1 0.000000538 0.000000057 0.000000282 46 1 -0.000000783 0.000000542 -0.000000224 47 1 -0.000000786 0.000001034 -0.000000018 48 1 -0.000000693 0.000000980 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 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 0.000000220 RMS 0.000000046 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.59D-11 DEPred=-1.81D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00265 0.00304 0.00406 0.00489 Eigenvalues --- 0.00809 0.00948 0.01211 0.01441 0.01626 Eigenvalues --- 0.01798 0.01922 0.02043 0.02068 0.02074 Eigenvalues --- 0.02128 0.02142 0.02166 0.02174 0.02187 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02252 0.02256 0.02268 0.02297 0.02399 Eigenvalues --- 0.02485 0.02499 0.03097 0.04623 0.04643 Eigenvalues --- 0.04893 0.05114 0.05456 0.05538 0.05582 Eigenvalues --- 0.05738 0.06062 0.06647 0.06707 0.07161 Eigenvalues --- 0.07410 0.08479 0.08558 0.09895 0.12616 Eigenvalues --- 0.15010 0.15561 0.15827 0.15905 0.15957 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16019 0.16110 0.16192 0.16885 0.18531 Eigenvalues --- 0.18966 0.19264 0.20739 0.22016 0.22125 Eigenvalues --- 0.22522 0.22973 0.23069 0.23388 0.23863 Eigenvalues --- 0.23970 0.24569 0.24781 0.24846 0.24973 Eigenvalues --- 0.25078 0.25130 0.25810 0.26237 0.26598 Eigenvalues --- 0.27472 0.29360 0.29467 0.29489 0.31164 Eigenvalues --- 0.32519 0.33502 0.34420 0.34469 0.34519 Eigenvalues --- 0.34578 0.34694 0.34804 0.35314 0.35359 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35612 Eigenvalues --- 0.35690 0.35963 0.36068 0.36341 0.37101 Eigenvalues --- 0.39646 0.40398 0.41003 0.41821 0.42338 Eigenvalues --- 0.42872 0.44316 0.45357 0.45712 0.46546 Eigenvalues --- 0.46725 0.46822 0.47484 0.47514 0.47858 Eigenvalues --- 0.48012 0.48562 0.49043 0.50762 0.51414 Eigenvalues --- 0.52339 0.53691 0.54101 0.56082 0.59230 Eigenvalues --- 0.63653 0.67419 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.71888583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97063662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 -0.00000 0.00000 -0.00000 -0.00000 3.28288 R2 3.24019 -0.00000 0.00000 -0.00000 -0.00000 3.24019 R3 2.55950 -0.00000 0.00000 -0.00000 -0.00000 2.55950 R4 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R5 2.65333 -0.00000 0.00000 0.00000 0.00000 2.65333 R6 1.84810 -0.00000 0.00000 -0.00000 -0.00000 1.84810 R7 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R8 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54298 R9 2.73313 -0.00000 0.00000 -0.00000 -0.00000 2.73313 R10 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49895 0.00000 0.00000 0.00000 0.00000 2.49895 R13 2.46621 0.00000 0.00000 0.00000 0.00000 2.46621 R14 2.60531 -0.00000 0.00000 0.00000 0.00000 2.60531 R15 2.19815 0.00000 0.00000 0.00000 0.00000 2.19815 R16 2.04458 0.00000 0.00000 0.00000 0.00000 2.04458 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93694 0.00000 0.00000 0.00000 0.00000 2.93694 R19 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R20 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R21 2.95952 -0.00000 0.00000 -0.00000 -0.00000 2.95952 R22 2.88184 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89970 -0.00000 0.00000 0.00000 0.00000 2.89970 R24 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R25 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R26 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59253 0.00000 0.00000 0.00000 0.00000 2.59253 R30 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R31 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R32 2.70042 -0.00000 0.00000 -0.00000 -0.00000 2.70042 R33 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R34 2.65062 -0.00000 0.00000 -0.00000 -0.00000 2.65062 R35 2.61763 0.00000 0.00000 -0.00000 -0.00000 2.61763 R36 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R37 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64924 0.00000 0.00000 -0.00000 -0.00000 2.64924 R40 2.61950 0.00000 0.00000 0.00000 0.00000 2.61950 R41 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63802 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R44 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 R48 2.62936 0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56434 -0.00000 0.00000 0.00000 0.00000 1.56434 A2 1.85598 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00080 D121 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D122 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D123 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00362 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.094208D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7372 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7146 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3544 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3448 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4041 -DE/DX = 0.0 ! ! R6 R(4,34) 0.978 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3505 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3457 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4463 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3218 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3224 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3051 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3787 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1632 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0911 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5661 -DE/DX = 0.0 ! ! R22 R(13,26) 1.525 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5345 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5043 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0934 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3719 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4694 -DE/DX = 0.0 ! ! R32 R(19,23) 1.429 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4032 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4026 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4029 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4019 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.396 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3968 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3863 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3914 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3857 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6301 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3396 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6269 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0203 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3316 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4341 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2675 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3364 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.176 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5524 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2701 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4953 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9636 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5374 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8513 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6968 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5181 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5176 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5422 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5575 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8546 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3398 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2746 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2264 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7479 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3773 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5798 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4677 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9596 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4726 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9695 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3113 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2929 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3278 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6452 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6412 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6395 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2312 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5576 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8375 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5872 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4777 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6305 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8768 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9928 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6748 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3269 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1937 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9512 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.855 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8299 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2496 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9121 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7684 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.265 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9644 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9853 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0594 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.955 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7528 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9595 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2873 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8366 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3521 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8094 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3269 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6935 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9757 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0375 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5704 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3922 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5793 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.966 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4547 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1372 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4157 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4471 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3331 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4154 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2515 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3505 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5876 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0618 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9911 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0213 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0593 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5759 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3808 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3317 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.4499 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.0313 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.3081 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0843 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5601 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1293 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4669 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4405 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2219 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0761 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9574 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.1617 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 89.0678 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.8988 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.6944 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0151 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5471 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0589 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6127 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1102 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4185 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4855 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9893 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7972 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9985 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.2547 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.4072 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.4606 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.2014 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6461 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4861 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2332 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9193 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0515 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.6217 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.4016 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.664 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.5212 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.4555 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.8068 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7726 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7959 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9418 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6209 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8768 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6896 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5663 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8738 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8703 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7753 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8028 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4544 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8198 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2077 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9505 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8916 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.081 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6619 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3732 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2591 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.3716 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9961 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3262 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3062 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7369 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8788 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.84 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3019 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3991 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6631 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5032 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.4345 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3683 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6957 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5701 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3659 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5484 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0503 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3908 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8888 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.361 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8229 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.589 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8728 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8339 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0336 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3704 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4299 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9897 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2067 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2101 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9931 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0058 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5016 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7765 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2807 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2783 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7595 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.019 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9432 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5612 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3068 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8405 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0275 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9515 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0529 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0866 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.909 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9657 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0329 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0387 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9627 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0077 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9555 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9908 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.046 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8288 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0413 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2071 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979478 6.699242 2 9 0 -1.993319 10.817158 2.790034 3 9 0 2.391347 9.345256 -0.041469 4 8 0 1.083785 8.428251 4.480561 5 7 0 1.110891 11.214550 5.090711 6 7 0 2.125526 10.941226 5.939044 7 7 0 2.681245 12.651186 4.565569 8 7 0 -0.489325 7.380094 6.492304 9 7 0 3.766272 4.199767 11.972318 10 6 0 3.039727 11.827524 5.584263 11 6 0 1.459734 12.231678 4.281617 12 6 0 -0.109703 10.439037 5.114166 13 6 0 -0.053190 9.196319 4.182570 14 6 0 -1.352522 8.344506 4.379675 15 6 0 -1.369730 7.119381 3.455920 16 6 0 -1.475304 7.895673 5.810240 17 6 0 -2.183642 7.277670 8.054301 18 6 0 -0.864026 7.030403 7.772166 19 6 0 2.981157 4.681822 11.262190 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110552 6.362939 10.063670 22 6 0 0.820051 5.787082 10.912861 23 6 0 2.016328 5.273685 10.389924 24 6 0 2.265892 5.345624 9.012278 25 6 0 1.325470 5.920889 8.171936 26 6 0 0.071832 9.645959 2.730735 27 6 0 1.188365 9.284808 1.974634 28 6 0 1.303035 9.709465 0.659617 29 6 0 0.339182 10.493159 0.044169 30 6 0 -0.779361 10.860556 0.785697 31 6 0 -0.891910 10.436113 2.099971 32 1 0 3.997275 11.884513 6.084719 33 1 0 0.801754 12.632189 3.523110 34 1 0 0.898484 7.980574 5.330079 35 1 0 -2.210873 8.979430 4.143981 36 1 0 -2.733836 7.070032 8.960876 37 1 0 -1.020624 6.776370 10.485677 38 1 0 0.630886 5.739845 11.979833 39 1 0 3.190830 4.948566 8.607829 40 1 0 1.513954 5.969711 7.105371 41 1 0 1.961000 8.672043 2.421741 42 1 0 0.462304 10.806143 -0.986509 43 1 0 -1.565888 11.471801 0.357050 44 1 0 -0.941715 11.087857 4.836176 45 1 0 -0.251743 10.115172 6.146553 46 1 0 -0.490028 6.497018 3.635563 47 1 0 -2.265108 6.519453 3.637545 48 1 0 -1.371455 7.427367 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927416 0.000000 3 F 8.717687 5.423025 0.000000 4 O 4.639014 4.246566 4.795765 0.000000 5 N 5.447001 3.884218 5.610088 2.852451 0.000000 6 N 5.938699 5.186188 6.195508 3.086655 1.350503 7 N 7.633011 5.326136 5.677853 4.515781 2.192192 8 N 2.556052 5.270884 7.406100 2.760511 4.384998 9 N 9.349222 12.699492 13.141444 9.011229 10.179133 10 C 7.218939 5.844665 6.183115 4.074177 2.083204 11 C 6.596103 4.018614 5.280947 3.827135 1.345687 12 C 4.088683 3.015389 5.833710 2.422629 1.446312 13 C 4.036798 2.886239 4.882669 1.404080 2.500612 14 C 2.848729 3.008585 5.879163 2.439833 3.848522 15 C 3.715549 3.808651 5.597495 2.963574 5.059292 16 C 1.737227 4.233800 7.162037 2.932682 4.268614 17 C 1.714637 6.346393 9.526118 4.977101 5.927549 18 C 2.543225 6.358966 8.775470 4.072176 5.347671 19 C 8.188862 11.582970 12.242066 7.976607 9.179411 20 C 3.982864 7.642703 9.471930 4.748865 6.060390 21 C 4.699272 8.734453 10.829014 6.071497 7.054104 22 C 6.073828 9.959770 11.624410 6.958435 7.964887 23 C 6.764673 10.225737 11.204119 6.763246 8.012201 24 C 6.297183 9.316377 9.898642 5.606819 7.152412 25 C 4.981850 7.997042 8.962277 4.468952 6.128853 26 C 5.267963 2.374883 3.627077 2.359820 3.018212 27 C 6.424967 3.624374 2.348508 2.650339 3.666039 28 C 7.595400 4.078187 1.344839 4.035987 4.683673 29 C 7.844064 3.617362 2.352956 4.949732 5.155921 30 C 6.931791 2.343703 3.610226 4.799942 4.715030 31 C 5.611419 1.354431 4.068847 3.688101 3.682621 32 H 8.006674 6.919640 6.823270 4.796613 3.125399 33 H 6.776986 3.412355 5.102642 4.320804 2.136033 34 H 4.099363 4.781272 5.739732 0.977974 3.249771 35 H 2.845819 2.292978 6.231552 3.357359 4.114143 36 H 2.448619 7.257314 10.605958 6.040879 6.851068 37 H 4.423460 8.746258 11.360524 6.574091 7.303866 38 H 6.770111 10.822106 12.673197 7.979457 8.812651 39 H 7.122445 9.755128 9.735523 5.795015 7.480564 40 H 4.926397 7.377048 7.952449 3.622029 5.632908 41 H 6.561007 4.513734 2.589559 2.251150 3.782912 42 H 8.877527 4.504718 2.597788 5.994119 6.125362 43 H 7.374182 2.555516 4.510069 5.769515 5.444159 44 H 4.150739 2.316430 6.159332 3.361936 2.072204 45 H 3.497284 3.846049 6.772762 2.721188 2.044555 46 H 4.208522 4.651711 5.471320 2.630698 5.189942 47 H 3.463550 4.388896 6.572889 3.945792 5.962633 48 H 4.611354 3.467522 4.882063 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452550 6.445869 0.000000 9 N 9.194549 11.289982 7.632505 0.000000 10 C 1.321801 1.358184 5.749642 9.975861 0.000000 11 C 2.203544 1.322386 5.676604 11.356874 2.087248 12 C 2.434926 3.603325 3.376465 10.049176 3.473873 13 C 3.297985 4.422661 2.970481 10.011693 4.295826 14 C 4.612093 5.903670 2.477580 10.051326 5.733611 15 C 5.743625 6.945688 3.172178 10.364926 6.792626 16 C 4.717834 6.437469 1.305063 8.894102 5.991329 17 C 6.038616 8.044442 2.306737 7.760530 7.354308 18 C 5.252837 7.378645 1.378670 6.862466 6.560379 19 C 8.261243 10.413714 6.486657 1.163213 9.127067 20 C 5.643494 7.883099 2.462904 5.393121 6.869698 21 C 6.555402 8.807116 3.732657 4.832392 7.736345 22 C 7.280681 9.532474 4.877855 3.510305 8.355110 23 C 7.207169 9.422990 5.089862 2.592214 8.191125 24 C 6.385549 8.562533 4.252123 3.510836 7.373272 25 C 5.552449 7.755057 2.871223 4.833495 6.672561 26 C 4.023509 4.382584 4.427012 11.345340 4.659426 27 C 4.397561 4.502681 5.181884 11.508994 4.787731 28 C 5.483255 5.080320 6.531368 12.821916 5.635105 29 C 6.175868 5.530407 7.208054 13.915189 6.306038 30 C 5.916238 5.428590 6.690524 13.790192 6.208599 31 C 4.909027 4.873721 5.365996 12.571949 5.434527 32 H 2.101061 2.151171 6.370675 9.683621 1.081944 33 H 3.232408 2.149318 6.169887 12.299725 3.147119 34 H 3.262197 5.057403 1.907185 8.163213 4.410052 35 H 5.086772 6.131260 3.322082 10.947799 6.144498 36 H 6.908763 8.932586 3.350793 7.717422 8.207879 37 H 6.922150 9.124964 4.073547 5.635899 8.125545 38 H 8.110453 10.341272 5.835946 3.493214 9.152359 39 H 6.645997 8.713776 4.891965 3.494513 7.515641 40 H 5.142986 7.242600 2.525501 5.647372 6.241452 41 H 4.188995 4.576935 4.923689 10.699242 4.595896 42 H 7.123752 6.257272 8.281067 14.916153 7.131716 43 H 6.713174 6.094319 7.452677 14.704722 6.975814 44 H 3.262788 3.955131 4.085942 10.978864 4.118085 45 H 2.525239 4.187277 2.767063 9.223665 3.752612 46 H 5.647843 6.985389 2.990116 9.638202 6.683629 47 H 6.642789 7.932577 3.470412 10.546418 7.752844 48 H 6.086685 6.954842 4.179215 11.326913 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523852 0.000000 13 C 3.392956 1.554159 0.000000 14 C 4.798801 2.543843 1.566109 0.000000 15 C 5.901120 3.918873 2.564171 1.534455 0.000000 16 C 5.454546 2.969526 2.522577 1.504342 2.481249 17 C 7.214535 4.789557 4.817710 3.915581 4.672538 18 C 6.681096 4.387796 4.270110 3.670762 4.346680 19 C 10.394395 8.972020 8.927988 8.919924 9.263356 20 C 7.400323 5.369017 5.282776 4.933531 5.478276 21 C 8.386896 6.411877 6.528298 6.146292 6.769054 22 C 9.269056 7.491995 7.594883 7.344590 7.885184 23 C 9.275499 7.683391 7.628972 7.543354 7.934254 24 C 8.393257 6.839706 6.597883 6.599032 6.872923 25 C 7.414760 5.641219 5.342676 5.237061 5.562490 26 C 3.319254 2.518465 1.525002 2.538023 2.997931 27 C 3.752313 3.588020 2.534615 3.622774 3.664306 28 C 4.416446 4.729811 3.809707 4.770107 4.655268 29 C 4.715300 5.090117 4.354551 5.125932 5.093408 30 C 4.372068 4.400201 3.851722 4.424443 4.634115 31 C 3.676120 3.114037 2.564714 3.127943 3.614916 32 H 3.132222 4.460790 5.220233 6.637707 7.643417 33 H 1.081055 2.858693 3.601530 4.874303 5.925446 34 H 4.414312 2.665914 1.923667 2.470372 3.065766 35 H 4.906059 2.736170 2.168899 1.093365 2.154236 36 H 8.131671 5.747473 5.877002 4.951739 5.671663 37 H 8.625713 6.564910 6.820648 6.312881 7.046773 38 H 10.104129 8.352740 8.556429 8.275299 8.863559 39 H 8.646186 7.296882 6.939020 7.074726 7.214799 40 H 6.869407 5.155195 4.627063 4.613649 4.791229 41 H 4.047395 3.828738 2.726234 3.862669 3.817598 42 H 5.547988 6.138419 5.438442 6.176502 6.056711 43 H 5.013384 5.081065 4.701136 5.099706 5.346497 44 H 2.717134 1.091095 2.189655 2.811250 4.223399 45 H 3.299505 1.091278 2.177370 2.732916 4.179015 46 H 6.091410 4.227343 2.788596 2.170440 1.092467 47 H 6.849728 4.710554 3.515003 2.171264 1.092978 48 H 5.882964 4.241237 2.831574 2.175060 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229687 1.371906 0.000000 19 C 7.740326 6.610910 5.699258 0.000000 20 C 3.597314 2.535707 1.469437 4.229908 0.000000 21 C 4.722657 3.028531 2.502843 3.717697 1.403233 22 C 5.979259 4.406290 3.774378 2.452348 2.424897 23 C 6.327703 5.206807 4.270264 1.429001 2.800907 24 C 5.545479 4.944580 3.764670 2.452416 2.425327 25 C 4.161937 3.764115 2.486912 3.718367 1.402650 26 C 3.865291 6.247903 5.756125 10.290410 6.763000 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853601 8.745243 29 C 6.579275 8.992565 8.553381 12.907195 9.546559 30 C 5.875449 8.224456 7.967935 12.730875 9.097428 31 C 4.534344 6.862825 6.616149 11.491683 7.770010 32 H 6.777559 7.956507 7.074045 8.928464 7.173719 33 H 5.731539 7.623329 7.225600 11.307143 8.092891 34 H 2.423351 4.173123 3.158014 7.099946 3.772026 35 H 2.119436 4.264660 4.333177 9.802832 5.702965 36 H 3.491718 1.080604 2.216030 6.607627 2.940739 37 H 4.829004 2.741442 2.729871 4.583051 2.163400 38 H 6.866404 5.069150 4.648093 2.675481 3.408060 39 H 6.187468 5.883543 4.634031 2.675957 3.408617 40 H 3.784489 4.035275 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643361 10.059195 9.629629 13.924172 10.616585 43 H 6.521823 8.787492 8.671941 13.627234 9.876278 44 H 3.379875 5.139672 5.008892 9.885336 6.130763 45 H 2.556635 3.927232 3.540241 8.132815 4.485811 46 H 2.766988 4.796143 4.187584 8.573768 5.083935 47 H 2.690423 4.482104 4.395360 9.435857 5.582049 48 H 3.436362 5.706852 5.403191 10.241504 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.411749 1.402897 0.000000 24 C 2.790670 2.428489 1.401916 0.000000 25 C 2.415828 2.790344 2.411561 1.386180 0.000000 26 C 8.036381 9.077331 9.031114 7.922408 6.712259 27 C 8.698104 9.605292 9.359046 8.136748 7.052752 28 C 10.081353 10.988511 10.717454 9.472969 8.413606 29 C 10.846722 11.853559 11.708560 10.518379 9.377581 30 C 10.332311 11.439305 11.457321 10.361693 9.131657 31 C 8.978963 10.109961 10.189791 9.146845 7.884972 32 H 7.949471 8.401451 8.134003 7.370574 6.860017 33 H 9.105752 10.072945 10.137845 9.239518 8.180918 34 H 5.103115 5.998750 5.846268 4.729836 3.535643 35 H 6.804417 8.074362 8.403189 7.546276 6.171290 36 H 2.932192 4.252801 5.275708 5.288998 4.291960 37 H 1.085010 2.132899 3.389736 3.875452 3.404321 38 H 2.147011 1.084641 2.159761 3.411018 3.874959 39 H 3.875442 3.411287 2.158940 1.084779 2.148251 40 H 3.397820 3.874510 3.394866 2.142705 1.084191 41 H 8.247568 9.040126 8.662785 7.388721 6.406051 42 H 11.923787 12.919518 12.745443 11.534554 10.415752 43 H 11.065123 12.224314 12.325075 11.274996 10.012244 44 H 7.095236 8.253976 8.567306 7.791136 6.554768 45 H 5.426140 6.526775 6.825712 6.107327 4.917498 46 H 6.440694 7.428282 7.307513 6.150598 4.920024 47 H 6.779505 7.936295 8.091801 7.127102 5.814743 48 H 7.831953 8.934988 8.934997 7.822196 6.539981 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.410276 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382705 1.391396 0.000000 31 C 1.396784 2.380916 2.724045 2.396907 1.385690 32 H 5.627561 5.616159 6.435954 7.197622 7.207245 33 H 3.174621 3.708397 4.122280 4.110043 3.623816 34 H 3.195848 3.611658 4.996594 5.879349 5.635679 35 H 2.766272 4.044025 5.002129 5.059902 4.106815 36 H 7.302179 8.312429 9.600720 10.033389 9.220716 37 H 8.340690 9.143837 10.514461 11.166409 10.527507 38 H 10.055649 10.629278 12.014865 12.850649 12.390286 39 H 8.144562 8.173870 9.455370 10.592955 10.578271 40 H 5.893382 6.117217 7.455065 8.467718 8.313721 41 H 2.147778 1.082751 2.148080 3.405820 3.869860 42 H 3.913618 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871102 3.380546 2.164469 1.084427 44 H 2.745765 3.997080 4.937865 4.995767 4.060099 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324188 3.653418 4.731928 5.436437 5.219762 47 H 4.007321 4.726408 5.637009 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232115 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471492 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041104 4.991194 0.000000 35 H 2.835412 7.123698 4.775359 3.474570 0.000000 36 H 7.860993 8.761242 8.544430 5.215890 5.207856 37 H 9.150429 8.404813 9.278417 5.631453 6.818158 38 H 11.044705 9.156522 10.910993 7.022229 8.942655 39 H 9.441089 7.424541 9.518410 5.019121 8.084071 40 H 7.126778 6.495652 7.597923 2.752097 5.630504 41 H 3.369655 5.280510 4.270787 3.172618 4.523839 42 H 3.390749 7.978795 4.877124 6.933497 6.066686 43 H 2.136509 7.995330 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673722 3.644924 2.556435 45 H 4.109458 4.603102 3.785193 2.558546 3.022978 46 H 4.246884 7.426935 6.270699 2.645806 3.063032 47 H 4.426062 8.601742 6.839903 3.873997 2.512151 48 H 3.062205 7.887408 5.749569 3.741658 2.475643 36 37 38 39 40 36 H 0.000000 37 H 2.312217 0.000000 38 H 4.712202 2.456496 0.000000 39 H 6.302930 4.960195 4.306954 0.000000 40 H 4.764171 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804017 10.085837 7.324237 5.425757 42 H 11.096139 12.249457 13.921991 11.567515 9.485546 43 H 9.734757 11.177364 13.144209 11.543584 9.235706 44 H 6.030569 7.107180 9.061244 8.306274 6.113507 45 H 4.832605 5.528723 7.345044 6.678549 4.606719 46 H 5.807062 6.876309 8.453201 6.377292 4.041481 47 H 5.372215 6.965031 8.865006 7.545772 5.158425 48 H 6.703000 8.111933 9.924024 8.087195 5.702643 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494515 6.390544 6.054303 4.766685 4.410542 47 H 4.896101 6.869961 5.981330 4.904936 4.824723 48 H 3.557342 5.128182 4.538687 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774979 1.770841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293385 0.0722065 0.0655508 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01807 -24.77210 -24.76026 -19.19384 -14.46515 Alpha occ. eigenvalues -- -14.39638 -14.39635 -14.38012 -14.36585 -10.30841 Alpha occ. eigenvalues -- -10.30412 -10.30095 -10.30071 -10.27845 -10.27157 Alpha occ. eigenvalues -- -10.26646 -10.26584 -10.26251 -10.26031 -10.25796 Alpha occ. eigenvalues -- -10.25364 -10.24730 -10.24605 -10.24412 -10.24369 Alpha occ. eigenvalues -- -10.23694 -10.23547 -10.23440 -10.23337 -10.23014 Alpha occ. eigenvalues -- -10.20852 -8.03452 -5.98098 -5.97726 -5.97462 Alpha occ. eigenvalues -- -1.25673 -1.24806 -1.10756 -1.06051 -1.00902 Alpha occ. eigenvalues -- -0.93520 -0.92862 -0.90185 -0.89921 -0.86628 Alpha occ. eigenvalues -- -0.84723 -0.83572 -0.82092 -0.79680 -0.78659 Alpha occ. eigenvalues -- -0.77560 -0.75972 -0.75111 -0.69202 -0.67928 Alpha occ. eigenvalues -- -0.66288 -0.64930 -0.64481 -0.64293 -0.62195 Alpha occ. eigenvalues -- -0.61050 -0.60805 -0.57868 -0.57641 -0.55917 Alpha occ. eigenvalues -- -0.55280 -0.54993 -0.53737 -0.52987 -0.51455 Alpha occ. eigenvalues -- -0.50341 -0.49415 -0.49212 -0.48497 -0.47779 Alpha occ. eigenvalues -- -0.47521 -0.47266 -0.46137 -0.45670 -0.45388 Alpha occ. eigenvalues -- -0.44881 -0.44624 -0.44339 -0.43711 -0.43623 Alpha occ. eigenvalues -- -0.42845 -0.42049 -0.41706 -0.41116 -0.39572 Alpha occ. eigenvalues -- -0.39501 -0.39031 -0.39001 -0.38167 -0.37826 Alpha occ. eigenvalues -- -0.37393 -0.36920 -0.36589 -0.35762 -0.35235 Alpha occ. eigenvalues -- -0.34790 -0.34390 -0.31473 -0.31177 -0.30117 Alpha occ. eigenvalues -- -0.29866 -0.29691 -0.29251 -0.28374 -0.27700 Alpha occ. eigenvalues -- -0.27008 -0.25339 -0.24377 Alpha virt. eigenvalues -- -0.06845 -0.03713 -0.02360 -0.01842 -0.00302 Alpha virt. eigenvalues -- 0.00770 0.01202 0.02985 0.03062 0.05297 Alpha virt. eigenvalues -- 0.08130 0.08882 0.10011 0.10352 0.10813 Alpha virt. eigenvalues -- 0.12022 0.12760 0.13452 0.13582 0.14332 Alpha virt. eigenvalues -- 0.15203 0.15228 0.15721 0.16108 0.17049 Alpha virt. eigenvalues -- 0.17158 0.17394 0.17711 0.18181 0.18311 Alpha virt. eigenvalues -- 0.18711 0.19535 0.19871 0.20543 0.21368 Alpha virt. eigenvalues -- 0.22377 0.22910 0.23279 0.23796 0.24687 Alpha virt. eigenvalues -- 0.25148 0.25957 0.26432 0.27058 0.27912 Alpha virt. eigenvalues -- 0.28622 0.29955 0.30265 0.30968 0.31695 Alpha virt. eigenvalues -- 0.32686 0.33146 0.33972 0.34863 0.36444 Alpha virt. eigenvalues -- 0.37214 0.38787 0.39279 0.39944 0.40494 Alpha virt. eigenvalues -- 0.43270 0.43488 0.44816 0.46702 0.47850 Alpha virt. eigenvalues -- 0.48856 0.49419 0.50197 0.50763 0.51403 Alpha virt. eigenvalues -- 0.51821 0.52907 0.53236 0.53354 0.54059 Alpha virt. eigenvalues -- 0.54098 0.55010 0.55208 0.55839 0.56303 Alpha virt. eigenvalues -- 0.56707 0.57297 0.57614 0.58235 0.58649 Alpha virt. eigenvalues -- 0.58766 0.58955 0.59337 0.59842 0.59989 Alpha virt. eigenvalues -- 0.60178 0.60939 0.61239 0.61982 0.62432 Alpha virt. eigenvalues -- 0.63545 0.63770 0.64966 0.65515 0.65710 Alpha virt. eigenvalues -- 0.65854 0.66273 0.66802 0.67679 0.68604 Alpha virt. eigenvalues -- 0.69989 0.70346 0.70885 0.71621 0.72546 Alpha virt. eigenvalues -- 0.72738 0.73898 0.74316 0.75262 0.76676 Alpha virt. eigenvalues -- 0.77024 0.77732 0.78319 0.78615 0.78846 Alpha virt. eigenvalues -- 0.79530 0.79759 0.79919 0.80486 0.81498 Alpha virt. eigenvalues -- 0.82057 0.82349 0.82573 0.83015 0.84102 Alpha virt. eigenvalues -- 0.84203 0.84427 0.85210 0.85694 0.86457 Alpha virt. eigenvalues -- 0.86902 0.87170 0.87813 0.88366 0.88625 Alpha virt. eigenvalues -- 0.89214 0.89503 0.90318 0.90785 0.91874 Alpha virt. eigenvalues -- 0.92528 0.92780 0.93854 0.94513 0.94688 Alpha virt. eigenvalues -- 0.95626 0.96531 0.96744 0.98038 0.98773 Alpha virt. eigenvalues -- 1.00432 1.00786 1.01881 1.02179 1.02498 Alpha virt. eigenvalues -- 1.03344 1.05019 1.06890 1.09274 1.10391 Alpha virt. eigenvalues -- 1.10524 1.10712 1.11617 1.12057 1.13013 Alpha virt. eigenvalues -- 1.13937 1.14980 1.16738 1.17123 1.17968 Alpha virt. eigenvalues -- 1.19016 1.20044 1.20616 1.20981 1.21852 Alpha virt. eigenvalues -- 1.22652 1.23631 1.25007 1.26673 1.27463 Alpha virt. eigenvalues -- 1.28423 1.28591 1.29247 1.30793 1.31173 Alpha virt. eigenvalues -- 1.32831 1.33406 1.34671 1.35032 1.35616 Alpha virt. eigenvalues -- 1.36422 1.36852 1.37205 1.37561 1.37727 Alpha virt. eigenvalues -- 1.38337 1.39231 1.40304 1.40848 1.41975 Alpha virt. eigenvalues -- 1.43087 1.43269 1.44106 1.45486 1.47028 Alpha virt. eigenvalues -- 1.47226 1.48397 1.49126 1.50207 1.50707 Alpha virt. eigenvalues -- 1.51125 1.51886 1.52240 1.53901 1.54255 Alpha virt. eigenvalues -- 1.55229 1.56894 1.59440 1.60652 1.63022 Alpha virt. eigenvalues -- 1.63653 1.66315 1.66459 1.68446 1.69493 Alpha virt. eigenvalues -- 1.70566 1.73486 1.74759 1.75169 1.75948 Alpha virt. eigenvalues -- 1.76731 1.77154 1.77705 1.79059 1.79734 Alpha virt. eigenvalues -- 1.80195 1.80733 1.81729 1.81840 1.83079 Alpha virt. eigenvalues -- 1.83119 1.84169 1.85210 1.85948 1.86871 Alpha virt. eigenvalues -- 1.87234 1.88227 1.88765 1.89693 1.90501 Alpha virt. eigenvalues -- 1.91544 1.92240 1.92581 1.93180 1.93553 Alpha virt. eigenvalues -- 1.93935 1.94170 1.94707 1.95336 1.96247 Alpha virt. eigenvalues -- 1.96440 1.96966 1.97278 1.97952 1.98604 Alpha virt. eigenvalues -- 2.00370 2.00730 2.02536 2.03057 2.04845 Alpha virt. eigenvalues -- 2.05185 2.06251 2.06574 2.07265 2.08027 Alpha virt. eigenvalues -- 2.09497 2.09821 2.10650 2.11327 2.11519 Alpha virt. eigenvalues -- 2.11951 2.13598 2.14604 2.15269 2.16179 Alpha virt. eigenvalues -- 2.16875 2.18398 2.20882 2.22555 2.22783 Alpha virt. 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-0.000012 0.000634 0.000034 -0.000029 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000030 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005277 -0.008418 0.005471 -0.001978 0.000061 0.007803 27 C 0.000217 -0.000148 -0.000089 0.000502 0.000015 0.000084 28 C 0.002807 0.000007 0.000001 -0.000001 0.000001 -0.000090 29 C -0.027372 -0.000013 -0.000000 -0.000001 -0.000000 -0.000012 30 C 0.368409 0.000202 0.000000 0.000004 -0.000000 -0.000040 31 C -0.029953 0.000085 0.000128 0.000059 0.000072 0.001207 32 H -0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000844 -0.000094 -0.000000 0.000000 0.000000 34 H -0.000000 0.000046 0.002367 0.000127 -0.000050 -0.000035 35 H 0.000003 0.000817 0.000168 0.004760 -0.003259 -0.003373 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000059 0.000003 -0.000011 42 H -0.004881 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510414 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.519260 -0.020123 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020123 0.513832 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.543140 -0.026577 -0.025150 47 H -0.000000 -0.000001 -0.000003 -0.026577 0.545380 -0.025666 48 H -0.000001 -0.000006 -0.000003 -0.025150 -0.025666 0.541357 Mulliken charges: 1 1 S 0.346065 2 F -0.299661 3 F -0.304161 4 O -0.595236 5 N -0.285347 6 N -0.292103 7 N -0.523249 8 N -0.535270 9 N -0.538958 10 C 0.182418 11 C 0.271657 12 C -0.110976 13 C 0.237764 14 C -0.174413 15 C -0.377822 16 C 0.063156 17 C -0.396547 18 C 0.270214 19 C 0.283365 20 C 0.061782 21 C -0.155549 22 C -0.115384 23 C 0.038661 24 C -0.111586 25 C -0.145655 26 C -0.043228 27 C -0.187588 28 C 0.355126 29 C -0.186793 30 C -0.183114 31 C 0.331553 32 H 0.163051 33 H 0.188668 34 H 0.355361 35 H 0.172292 36 H 0.210145 37 H 0.163805 38 H 0.175665 39 H 0.175032 40 H 0.169261 41 H 0.176373 42 H 0.172446 43 H 0.175165 44 H 0.181976 45 H 0.183138 46 H 0.153137 47 H 0.152015 48 H 0.153349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346065 2 F -0.299661 3 F -0.304161 4 O -0.239875 5 N -0.285347 6 N -0.292103 7 N -0.523249 8 N -0.535270 9 N -0.538958 10 C 0.345469 11 C 0.460325 12 C 0.254138 13 C 0.237764 14 C -0.002121 15 C 0.080679 16 C 0.063156 17 C -0.186402 18 C 0.270214 19 C 0.283365 20 C 0.061782 21 C 0.008256 22 C 0.060282 23 C 0.038661 24 C 0.063446 25 C 0.023606 26 C -0.043228 27 C -0.011214 28 C 0.355126 29 C -0.014347 30 C -0.007949 31 C 0.331553 Electronic spatial extent (au): = 99945.7462 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4442 Y= 0.6903 Z= -3.0259 Tot= 11.8575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1273 YY= -193.7815 ZZ= -227.8199 XY= -93.7993 XZ= -86.5983 YZ= -6.1695 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4489 YY= 12.7947 ZZ= -21.2436 XY= -93.7993 XZ= -86.5983 YZ= -6.1695 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.7466 YYY= -5053.0019 ZZZ= -3824.2815 XYY= -974.2725 XXY= -1651.3680 XXZ= -1193.9612 XZZ= -960.4056 YZZ= -1521.7949 YYZ= -1191.0550 XYZ= -544.5964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4023.6642 YYYY= -92778.7176 ZZZZ= -57708.2110 XXXY= -2137.1987 XXXZ= -2746.6217 YYYX= -11410.9211 YYYZ= -26962.6683 ZZZX= -11930.0983 ZZZY= -23409.4201 XXYY= -15871.3420 XXZZ= -10703.4658 YYZZ= -21319.9849 XXYZ= -8313.0147 YYXZ= -4859.7061 ZZXY= -5207.9041 N-N= 3.119165833728D+03 E-N=-1.043827394013D+04 KE= 1.781231257426D+03 A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jan 5 16:13:43 2024. Job cpu time: 1 days 18 hours 53 minutes 52.2 seconds. Elapsed time: 0 days 10 hours 44 minutes 44.1 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1